 vasp.6.3.1 04May22 (build Jun 07 2022 20:36:11) gamma-only                     
  
 executed on             LinuxIFC date 2023.05.31  03:01:24
 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   =  900.6    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.63E+46 mass=  -0.592E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

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

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

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

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

   TIME   =   0.40     timestep for ELM

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


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

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

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



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


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


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


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

  length of vectors
    16.096603103 16.096597231 15.734515530     0.071735704  0.071735730  0.063554547


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


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


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

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

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


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


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


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

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

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


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


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


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


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

    FEWALD:  cpu time      0.0121: real time      0.0121


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


    POTLOK:  cpu time      0.0805: real time      0.0812
    SETDIJ:  cpu time      0.0154: real time      0.0155
     EDDAV:  cpu time      1.8038: real time      1.8160
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.9013: real time      1.9144

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

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

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


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




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


     EDDAV:  cpu time      2.0443: real time      2.0591
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.0451: real time      2.0598

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

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

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


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




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


     EDDAV:  cpu time      2.1685: real time      2.1875
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.1687: real time      2.1878

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

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

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


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




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


     EDDAV:  cpu time      2.1740: real time      2.1895
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.1744: real time      2.1899

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

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

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


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




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


     EDDAV:  cpu time      2.1486: real time      2.1682
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0181: real time      0.0182
    --------------------------------------------
      LOOP:  cpu time      2.2186: real time      2.2385

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =     -9416.12714291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        68.68425827
  PAW double counting   =     40049.77369816   -36674.14538665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6127.55723920
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -2127.48294858 eV

  energy without entropy =    -2127.48294858  energy(sigma->0) =    -2127.48294858


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




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


    POTLOK:  cpu time      0.0759: real time      0.0769
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2524: real time      0.2540
  RMM-DIIS:  cpu time      1.0547: real time      1.0621
    ORTHCH:  cpu time      0.0637: real time      0.0640
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5099: real time      1.5206

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11646.85482618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       258.82364516
  PAW double counting   =     67556.33212469   -64234.48077681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3718.27805167
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1812.56902107 eV

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


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




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


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2405: real time      0.2421
  RMM-DIIS:  cpu time      1.0208: real time      1.0284
    ORTHCH:  cpu time      0.0616: real time      0.0619
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4493: real time      1.4596

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11983.06833769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       294.65835274
  PAW double counting   =     93953.96966374   -90656.76994793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3407.00271334
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1826.32411874 eV

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


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




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


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2339: real time      0.2357
  RMM-DIIS:  cpu time      1.1427: real time      1.1568
    ORTHCH:  cpu time      0.0734: real time      0.0738
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0537: real time      0.0540
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5786: real time      1.5958

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11729.00535849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       281.03017963
  PAW double counting   =    118567.34657015  -115289.35946165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3624.49423169
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.59343832 eV

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


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




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


    POTLOK:  cpu time      0.0733: real time      0.0738
    SETDIJ:  cpu time      0.0164: real time      0.0165
    EDDIAG:  cpu time      0.2962: real time      0.2983
  RMM-DIIS:  cpu time      1.0940: real time      1.1056
    ORTHCH:  cpu time      0.0627: real time      0.0631
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5947: real time      1.6097

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11764.60156478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.50225469
  PAW double counting   =    128028.56030700  -124757.70730821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3587.55782980
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.91527737 eV

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


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




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


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2337: real time      0.2353
  RMM-DIIS:  cpu time      1.0334: real time      1.0408
    ORTHCH:  cpu time      0.0616: real time      0.0620
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4530: real time      1.4632

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11851.25518323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       292.88142524
  PAW double counting   =    126134.77935422  -122862.70888022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3508.70619080
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1823.12061105 eV

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


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




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


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.0316: real time      1.0393
    ORTHCH:  cpu time      0.0584: real time      0.0588
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4446: real time      1.4550

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11770.92978014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       286.88994970
  PAW double counting   =    127940.04888682  -124668.78445801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3582.12053055
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1823.00706844 eV

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


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




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


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2814: real time      0.2857
  RMM-DIIS:  cpu time      1.1267: real time      1.1400
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5917: real time      1.6104

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11787.06234330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.03054406
  PAW double counting   =    127629.46215167  -124357.96438960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3567.34621295
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.99138637 eV

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


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




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


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.0283: real time      1.0428
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.4399: real time      1.4570

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11804.44966054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.38669178
  PAW double counting   =    127654.18852755  -124382.78756467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3551.20995699
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.98309913 eV

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


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




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


    POTLOK:  cpu time      0.0628: real time      0.0633
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.1211: real time      1.1300
    ORTHCH:  cpu time      0.0909: real time      0.0913
       DOS:  cpu time      0.0142: real time      0.0142
    CHARGE:  cpu time      0.0829: real time      0.0833
    MIXING:  cpu time      0.0036: real time      0.0036
    --------------------------------------------
      LOOP:  cpu time      1.6173: real time      1.6291

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

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11802.77168065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.22160810
  PAW double counting   =    127597.06055620  -124325.60667876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3552.77691486
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.98424623 eV

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


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




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


    POTLOK:  cpu time      0.0865: real time      0.0918
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2706: real time      0.2721
  RMM-DIIS:  cpu time      1.0196: real time      1.0265
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5008: real time      1.5153

 eigenvalue-minimisations  :  1466
 total energy-change (2. order) : 0.4674977E-05  (-0.1667672E-03)
 number of electron    1199.9999727 magnetization 
 augmentation part      -31.6755615 magnetization 

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

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

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11801.28301688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       289.07966456
  PAW double counting   =    127580.56240013  -124309.09479296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3554.13736015
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.98424155 eV

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


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




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


    POTLOK:  cpu time      0.0865: real time      0.0870
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.8428: real time      1.4041
    ORTHCH:  cpu time      0.0608: real time      0.0610
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2305: real time      1.7942

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3053287E-04  (-0.4645308E-04)
 number of electron    1199.9999727 magnetization 
 augmentation part      -31.6755615 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4130.05340524
  Ewald energy   TEWEN  =    -42659.72140516
  -Hartree energ DENC   =    -11800.27309509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       288.98153763
  PAW double counting   =    127561.85396070  -124290.36763070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3555.06790837
  atomic energy  EATOM  =     48501.55686366
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1822.98427209 eV

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


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




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

 Fermi energy:         3.0537853845

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -12.9262      2.00000
      2     -12.5161      2.00000
      3     -12.5161      2.00000
      4     -12.4132      2.00000
      5     -12.4132      2.00000
      6     -12.4132      2.00000
      7     -12.4131      2.00000
      8     -12.4131      2.00000
      9     -12.4131      2.00000
     10     -12.0276      2.00000
     11     -12.0276      2.00000
     12     -12.0276      2.00000
     13     -12.0276      2.00000
     14     -12.0276      2.00000
     15     -12.0275      2.00000
     16     -12.0275      2.00000
     17     -12.0275      2.00000
     18     -12.0275      2.00000
     19     -12.0275      2.00000
     20     -12.0275      2.00000
     21     -12.0275      2.00000
     22     -11.5075      2.00000
     23     -11.5075      2.00000
     24     -11.5075      2.00000
     25     -11.5075      2.00000
     26     -11.5075      2.00000
     27     -11.5075      2.00000
     28     -11.4555      2.00000
     29     -11.4555      2.00000
     30     -11.1918      2.00000
     31     -11.1918      2.00000
     32     -11.1918      2.00000
     33     -11.1918      2.00000
     34     -11.1918      2.00000
     35     -11.1918      2.00000
     36     -11.1918      2.00000
     37     -11.1918      2.00000
     38     -11.1918      2.00000
     39     -11.1918      2.00000
     40     -11.1918      2.00000
     41     -11.1918      2.00000
     42     -11.1707      2.00000
     43     -11.1707      2.00000
     44     -11.1707      2.00000
     45     -11.1707      2.00000
     46     -11.1707      2.00000
     47     -11.1707      2.00000
     48     -11.0501      2.00000
     49     -11.0501      2.00000
     50     -11.0501      2.00000
     51     -11.0501      2.00000
     52     -11.0501      2.00000
     53     -11.0501      2.00000
     54     -11.0501      2.00000
     55     -11.0501      2.00000
     56     -11.0501      2.00000
     57     -11.0501      2.00000
     58     -11.0501      2.00000
     59     -11.0501      2.00000
     60     -10.9017      2.00000
     61     -10.9017      2.00000
     62     -10.9017      2.00000
     63     -10.9017      2.00000
     64     -10.9017      2.00000
     65     -10.9017      2.00000
     66     -10.9017      2.00000
     67     -10.9017      2.00000
     68     -10.9017      2.00000
     69     -10.9017      2.00000
     70     -10.9017      2.00000
     71     -10.9017      2.00000
     72     -10.6889      2.00000
     73     -10.5294      2.00000
     74     -10.5294      2.00000
     75     -10.5294      2.00000
     76     -10.5294      2.00000
     77     -10.5294      2.00000
     78     -10.5294      2.00000
     79     -10.4425      2.00000
     80     -10.4425      2.00000
     81     -10.4425      2.00000
     82     -10.4425      2.00000
     83     -10.4425      2.00000
     84     -10.4424      2.00000
     85     -10.4424      2.00000
     86     -10.4424      2.00000
     87     -10.4424      2.00000
     88     -10.4424      2.00000
     89     -10.4424      2.00000
     90     -10.4424      2.00000
     91     -10.3828      2.00000
     92     -10.3828      2.00000
     93     -10.3828      2.00000
     94     -10.3828      2.00000
     95     -10.3827      2.00000
     96     -10.3827      2.00000
     97     -10.3827      2.00000
     98     -10.3827      2.00000
     99     -10.3827      2.00000
    100     -10.3827      2.00000
    101     -10.3827      2.00000
    102     -10.3827      2.00000
    103     -10.3726      2.00000
    104     -10.3726      2.00000
    105     -10.3726      2.00000
    106     -10.3726      2.00000
    107     -10.3725      2.00000
    108     -10.3725      2.00000
    109     -10.2988      2.00000
    110     -10.2987      2.00000
    111     -10.2987      2.00000
    112     -10.2987      2.00000
    113     -10.2987      2.00000
    114     -10.2987      2.00000
    115     -10.2987      2.00000
    116     -10.2987      2.00000
    117     -10.2987      2.00000
    118     -10.2987      2.00000
    119     -10.2987      2.00000
    120     -10.2987      2.00000
    121     -10.1111      2.00000
    122     -10.1111      2.00000
    123     -10.1111      2.00000
    124     -10.1111      2.00000
    125     -10.1111      2.00000
    126     -10.1111      2.00000
    127     -10.1111      2.00000
    128     -10.1111      2.00000
    129     -10.1111      2.00000
    130     -10.1111      2.00000
    131     -10.1111      2.00000
    132     -10.1111      2.00000
    133      -9.9948      2.00000
    134      -9.9947      2.00000
    135      -9.9947      2.00000
    136      -9.9947      2.00000
    137      -9.9947      2.00000
    138      -9.9947      2.00000
    139      -9.9820      2.00000
    140      -9.9820      2.00000
    141      -9.9820      2.00000
    142      -9.9820      2.00000
    143      -9.9820      2.00000
    144      -9.9820      2.00000
    145      -9.9610      2.00000
    146      -9.9610      2.00000
    147      -9.9610      2.00000
    148      -9.9610      2.00000
    149      -9.9610      2.00000
    150      -9.9610      2.00000
    151      -4.0553      2.00000
    152      -3.5352      2.00000
    153      -3.5352      2.00000
    154      -3.5351      2.00000
    155      -3.5351      2.00000
    156      -3.5351      2.00000
    157      -3.5351      2.00000
    158      -3.4939      2.00000
    159      -3.4939      2.00000
    160      -3.4939      2.00000
    161      -3.4939      2.00000
    162      -3.4939      2.00000
    163      -3.4939      2.00000
    164      -3.4939      2.00000
    165      -3.4939      2.00000
    166      -3.4939      2.00000
    167      -3.4939      2.00000
    168      -3.4939      2.00000
    169      -3.4939      2.00000
    170      -3.4632      2.00000
    171      -3.4632      2.00000
    172      -3.4632      2.00000
    173      -3.4632      2.00000
    174      -3.4632      2.00000
    175      -3.4632      2.00000
    176      -3.4632      2.00000
    177      -3.4632      2.00000
    178      -3.4632      2.00000
    179      -3.4632      2.00000
    180      -3.4632      2.00000
    181      -3.4632      2.00000
    182      -3.2786      2.00000
    183      -3.2785      2.00000
    184      -3.2785      2.00000
    185      -3.2785      2.00000
    186      -3.2785      2.00000
    187      -3.2785      2.00000
    188      -3.1282      2.00000
    189      -3.1282      2.00000
    190      -3.1282      2.00000
    191      -3.1282      2.00000
    192      -3.1282      2.00000
    193      -3.1282      2.00000
    194      -3.0780      2.00000
    195      -3.0780      2.00000
    196      -3.0780      2.00000
    197      -3.0780      2.00000
    198      -3.0780      2.00000
    199      -3.0780      2.00000
    200      -3.0780      2.00000
    201      -3.0780      2.00000
    202      -3.0780      2.00000
    203      -3.0780      2.00000
    204      -3.0780      2.00000
    205      -3.0780      2.00000
    206      -2.8645      2.00000
    207      -2.8645      2.00000
    208      -2.8645      2.00000
    209      -2.8645      2.00000
    210      -2.8645      2.00000
    211      -2.8645      2.00000
    212      -2.8493      2.00000
    213      -2.8493      2.00000
    214      -2.8493      2.00000
    215      -2.8493      2.00000
    216      -2.8493      2.00000
    217      -2.8493      2.00000
    218      -2.8493      2.00000
    219      -2.8493      2.00000
    220      -2.8493      2.00000
    221      -2.8493      2.00000
    222      -2.8493      2.00000
    223      -2.8493      2.00000
    224      -2.8261      2.00000
    225      -2.8261      2.00000
    226      -2.8261      2.00000
    227      -2.8261      2.00000
    228      -2.8261      2.00000
    229      -2.8261      2.00000
    230      -2.8261      2.00000
    231      -2.8261      2.00000
    232      -2.8261      2.00000
    233      -2.8261      2.00000
    234      -2.8261      2.00000
    235      -2.8261      2.00000
    236      -2.5453      2.00000
    237      -2.5453      2.00000
    238      -2.4068      2.00000
    239      -2.4068      2.00000
    240      -2.4068      2.00000
    241      -2.4068      2.00000
    242      -2.4068      2.00000
    243      -2.4068      2.00000
    244      -2.4068      2.00000
    245      -2.4068      2.00000
    246      -2.4068      2.00000
    247      -2.4068      2.00000
    248      -2.4068      2.00000
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    250      -2.3062      2.00000
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    252      -2.3062      2.00000
    253      -2.3062      2.00000
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    255      -2.3062      2.00000
    256      -2.1327      2.00000
    257      -2.1327      2.00000
    258      -2.1327      2.00000
    259      -2.1327      2.00000
    260      -2.1327      2.00000
    261      -2.1327      2.00000
    262      -2.1223      2.00000
    263      -2.1223      2.00000
    264      -2.1223      2.00000
    265      -2.1223      2.00000
    266      -2.1223      2.00000
    267      -2.1223      2.00000
    268      -2.1223      2.00000
    269      -2.1223      2.00000
    270      -2.1223      2.00000
    271      -2.1223      2.00000
    272      -2.1223      2.00000
    273      -2.1223      2.00000
    274      -1.5895      2.00000
    275      -1.5895      2.00000
    276      -1.5895      2.00000
    277      -1.5895      2.00000
    278      -1.5895      2.00000
    279      -1.5895      2.00000
    280      -1.5144      2.00000
    281      -1.5144      2.00000
    282      -1.5144      2.00000
    283      -1.5144      2.00000
    284      -1.5144      2.00000
    285      -1.5144      2.00000
    286      -1.4797      2.00000
    287      -1.4797      2.00000
    288      -1.4797      2.00000
    289      -1.4797      2.00000
    290      -1.4797      2.00000
    291      -1.4797      2.00000
    292      -1.4531      2.00000
    293      -1.4531      2.00000
    294      -1.4531      2.00000
    295      -1.4531      2.00000
    296      -1.4531      2.00000
    297      -1.4531      2.00000
    298      -1.1203      2.00000
    299      -1.1203      2.00000
    300      -1.1203      2.00000
    301      -1.1203      2.00000
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    303      -1.1203      2.00000
    304      -1.1203      2.00000
    305      -1.1203      2.00000
    306      -1.1203      2.00000
    307      -1.1203      2.00000
    308      -1.1203      2.00000
    309      -1.1203      2.00000
    310      -0.6497      2.00000
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    316      -0.5879      2.00000
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    537       1.6301      2.00000
    538       1.6301      2.00000
    539       1.6301      2.00000
    540       1.6301      2.00000
    541       1.6301      2.00000
    542       1.6301      2.00000
    543       1.6301      2.00000
    544       1.6301      2.00000
    545       1.6301      2.00000
    546       1.6869      2.00000
    547       1.6869      2.00000
    548       1.6869      2.00000
    549       1.6869      2.00000
    550       1.6869      2.00000
    551       1.6869      2.00000
    552       1.6869      2.00000
    553       1.6869      2.00000
    554       1.6869      2.00000
    555       1.6869      2.00000
    556       1.6869      2.00000
    557       1.6869      2.00000
    558       1.7612      2.00000
    559       1.7612      2.00000
    560       1.8906      2.00000
    561       1.8906      2.00000
    562       1.8906      2.00000
    563       1.8906      2.00000
    564       1.8906      2.00000
    565       1.8906      2.00000
    566       1.9981      2.00000
    567       1.9981      2.00000
    568       1.9981      2.00000
    569       1.9981      2.00000
    570       2.0637      2.00000
    571       2.0637      2.00000
    572       2.0637      2.00000
    573       2.0637      2.00000
    574       2.0637      2.00000
    575       2.0637      2.00000
    576       2.0637      2.00000
    577       2.0637      2.00000
    578       2.0637      2.00000
    579       2.0638      2.00000
    580       2.0638      2.00000
    581       2.0638      2.00000
    582       2.3156      2.00000
    583       2.3156      2.00000
    584       2.3156      2.00000
    585       2.3156      2.00000
    586       2.3156      2.00000
    587       2.3156      2.00000
    588       2.4261      2.00000
    589       2.4261      2.00000
    590       2.4261      2.00000
    591       2.4261      2.00000
    592       2.4261      2.00000
    593       2.4261      2.00000
    594       2.4940      2.00000
    595       2.4940      2.00000
    596       2.4940      2.00000
    597       2.4940      2.00000
    598       2.7213      2.00000
    599       2.7500      2.00000
    600       2.7500      2.00000
    601       4.5205      0.00000
    602       6.2259      0.00000
    603       6.2259      0.00000
    604       6.4322      0.00000
    605       6.4322      0.00000
    606       6.4322      0.00000
    607       6.4322      0.00000
    608       6.4323      0.00000
    609       6.4323      0.00000
    610       6.8950      0.00000
    611       6.9399      0.00000
    612       6.9400      0.00000
    613       6.9401      0.00000
    614       6.9401      0.00000
    615       6.9402      0.00000
    616       6.9401      0.00000
    617       6.9402      0.00000
    618       6.9402      0.00000
    619       6.9402      0.00000
    620       6.9402      0.00000
    621       6.9403      0.00000
    622       6.9403      0.00000
    623       7.0327      0.00000
    624       7.0329      0.00000
    625       7.1722      0.00000
    626       7.1724      0.00000
    627       7.1724      0.00000
    628       7.1724      0.00000
    629       7.1724      0.00000
    630       7.1724      0.00000
    631       7.1725      0.00000
    632       7.1726      0.00000
    633       7.1727      0.00000
    634       7.1728      0.00000
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    636       7.1728      0.00000
    637       7.7514      0.00000
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    639       7.7519      0.00000
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    642       7.7595      0.00000
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    649       7.9256      0.00000
    650       7.9260      0.00000
    651       7.9264      0.00000
    652       7.9268      0.00000
    653       7.9287      0.00000
    654       7.9292      0.00000
    655       8.0227      0.00000
    656       8.0229      0.00000
    657       8.0230      0.00000
    658       8.0231      0.00000
    659       8.0232      0.00000
    660       8.0232      0.00000
    661       8.0233      0.00000
    662       8.0236      0.00000
    663       8.0237      0.00000
    664       8.0241      0.00000
    665       8.0243      0.00000
    666       8.0253      0.00000
    667       8.0714      0.00000
    668       8.0716      0.00000
    669       8.0717      0.00000
    670       8.0719      0.00000
    671       8.0721      0.00000
    672       8.0723      0.00000
    673       8.0728      0.00000
    674       8.0730      0.00000
    675       8.0737      0.00000
    676       8.0738      0.00000
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    678       8.0769      0.00000
    679       8.2446      0.00000
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    681       8.2448      0.00000
    682       8.2451      0.00000
    683       8.2455      0.00000
    684       8.2458      0.00000
    685       8.2576      0.00000
    686       8.2592      0.00000
    687       8.2604      0.00000
    688       8.2619      0.00000
    689       8.2657      0.00000
    690       8.2753      0.00000
    691       8.2785      0.00000
    692       8.2793      0.00000
    693       8.2805      0.00000
    694       8.2842      0.00000
    695       8.2872      0.00000
    696       8.3001      0.00000
    697       8.4450      0.00000
    698       8.4466      0.00000
    699       8.4477      0.00000
    700       8.4477      0.00000
    701       8.4483      0.00000
    702       8.4489      0.00000
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    704       8.4492      0.00000
    705       8.4501      0.00000
    706       8.4503      0.00000
    707       8.4507      0.00000
    708       8.4510      0.00000
    709       8.4522      0.00000
    710       8.4556      0.00000
    711       8.4564      0.00000
    712       8.4577      0.00000
    713       8.4689      0.00000
    714       8.4831      0.00000
    715       8.9448      0.00000
    716       8.9476      0.00000
    717       8.9487      0.00000
    718       8.9498      0.00000
    719       8.9498      0.00000
    720       8.9513      0.00000
    721       8.9533      0.00000
    722       8.9570      0.00000
    723       8.9623      0.00000
    724       8.9650      0.00000
    725       8.9693      0.00000
    726       8.9775      0.00000
    727       9.0509      0.00000
    728       9.0553      0.00000
    729       9.0586      0.00000
    730       9.0938      0.00000
    731       9.0966      0.00000
    732       9.1139      0.00000
    733       9.2008      0.00000
    734       9.2060      0.00000
    735       9.2108      0.00000
    736       9.2163      0.00000
    737       9.2186      0.00000
    738       9.2317      0.00000
    739       9.2465      0.00000
    740       9.2592      0.00000
    741       9.2831      0.00000
    742       9.3110      0.00000
    743       9.3565      0.00000
    744       9.3718      0.00000
    745       9.3936      0.00000
    746       9.4439      0.00000
    747       9.4742      0.00000
    748       9.5139      0.00000
    749       9.5329      0.00000
    750       9.5686      0.00000
    751       9.6416      0.00000
    752       9.7558      0.00000
    753       9.8002      0.00000
    754       9.9695      0.00000
    755      10.0844      0.00000
    756      10.2032      0.00000


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


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


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


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5854: real time      0.5886
    FORCOR:  cpu time      0.1002: real time      0.1005
    FORHAR:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000

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

  length of vectors
    16.096603103 16.096597231 15.734515530     0.071735704  0.071735730  0.063554547


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.805E-05 0.737E-04 -.940E+00   0.528E-05 -.964E-04 0.918E+00   -.455E-02 -.264E-02 0.215E-01   0.854E-04 0.597E-04 0.550E-04
   0.891E-05 0.126E-03 -.939E+00   0.239E-04 -.113E-03 0.918E+00   -.457E-02 -.265E-02 0.215E-01   0.296E-04 0.567E-04 0.492E-04
   0.119E-03 0.591E-04 -.939E+00   -.265E-04 -.795E-04 0.918E+00   -.456E-02 -.264E-02 0.214E-01   -.324E-04 0.984E-04 0.171E-04
   -.707E-04 0.741E-05 -.940E+00   0.118E-03 0.718E-05 0.918E+00   0.461E-03 -.102E-02 0.249E-01   0.179E-04 -.318E-05 0.931E-04
   0.131E-03 -.725E-04 -.939E+00   -.729E-04 0.519E-04 0.918E+00   0.421E-03 -.996E-03 0.249E-01   0.186E-04 0.251E-04 -.170E-04
   0.354E-04 -.138E-03 -.939E+00   -.252E-04 0.993E-04 0.918E+00   0.437E-03 -.999E-03 0.249E-01   0.577E-04 0.767E-05 -.505E-04
   -.959E-05 0.189E-03 -.939E+00   -.346E-04 -.347E-04 0.918E+00   -.723E-03 0.419E-03 0.238E-01   -.443E-04 -.112E-03 0.244E-04
   -.469E-04 0.336E-04 -.939E+00   -.658E-04 0.585E-04 0.918E+00   -.736E-03 0.445E-03 0.239E-01   0.853E-04 -.368E-04 0.757E-05
   -.169E-03 0.818E-04 -.939E+00   0.415E-04 0.399E-04 0.918E+00   -.705E-03 0.425E-03 0.238E-01   0.896E-04 -.644E-04 -.320E-04
   -.338E-04 0.164E-03 -.940E+00   0.782E-05 -.354E-04 0.918E+00   0.112E-02 0.747E-04 0.249E-01   0.289E-04 -.111E-03 0.392E-04
   0.650E-04 0.177E-03 -.940E+00   -.350E-04 -.542E-04 0.918E+00   0.109E-02 0.986E-04 0.249E-01   0.291E-04 -.152E-03 0.367E-04
   0.487E-06 0.152E-03 -.940E+00   -.528E-04 -.273E-04 0.918E+00   0.111E-02 0.120E-03 0.249E-01   0.640E-04 -.157E-03 0.437E-04
   -.178E-04 -.806E-04 -.940E+00   0.953E-05 -.250E-04 0.918E+00   0.211E-05 0.525E-02 0.215E-01   0.412E-04 0.815E-04 0.863E-04
   0.178E-04 -.709E-04 -.940E+00   -.409E-05 -.380E-04 0.918E+00   -.713E-05 0.525E-02 0.215E-01   0.200E-05 0.497E-04 0.542E-04
   -.627E-04 -.527E-04 -.940E+00   0.249E-04 -.372E-04 0.918E+00   0.206E-04 0.527E-02 0.215E-01   -.344E-04 0.348E-04 0.678E-05
   -.677E-04 -.257E-05 -.939E+00   -.364E-04 -.225E-04 0.918E+00   -.230E-02 0.132E-02 0.241E-01   0.133E-03 0.317E-04 -.999E-05
   -.124E-04 -.101E-03 -.939E+00   -.481E-04 0.599E-04 0.918E+00   -.228E-02 0.132E-02 0.241E-01   0.456E-04 0.465E-04 0.580E-04
   -.125E-03 0.215E-03 -.939E+00   0.377E-04 -.111E-03 0.918E+00   -.226E-02 0.130E-02 0.241E-01   0.113E-03 -.146E-03 0.119E-03
   0.692E-04 0.338E-04 -.940E+00   -.204E-04 0.660E-04 0.918E+00   -.640E-03 0.914E-03 0.249E-01   -.728E-04 -.781E-04 -.385E-04
   0.157E-03 0.155E-03 -.940E+00   -.179E-04 -.589E-04 0.918E+00   -.647E-03 0.890E-03 0.249E-01   -.138E-03 -.342E-04 0.295E-04
   0.312E-04 0.151E-03 -.940E+00   -.123E-04 -.875E-04 0.918E+00   -.672E-03 0.892E-03 0.249E-01   -.177E-04 -.398E-05 0.110E-03
   -.138E-04 -.128E-03 -.940E+00   -.755E-04 -.457E-04 0.918E+00   0.441E-03 0.252E-03 0.214E-01   -.818E-05 0.147E-03 -.480E-05
   -.484E-04 -.356E-03 -.940E+00   -.308E-04 0.885E-04 0.918E+00   0.447E-03 0.283E-03 0.214E-01   -.369E-04 0.236E-03 -.988E-05
   -.193E-03 -.184E-03 -.940E+00   0.233E-04 -.127E-04 0.918E+00   0.467E-03 0.254E-03 0.214E-01   0.823E-04 0.149E-03 -.385E-04
   -.159E-04 0.147E-03 -.940E+00   -.152E-04 -.174E-04 0.918E+00   -.267E-04 -.517E-03 0.214E-01   0.658E-04 -.367E-04 0.213E-04
   -.705E-04 0.142E-03 -.939E+00   0.726E-04 -.262E-04 0.918E+00   0.196E-04 -.517E-03 0.214E-01   -.789E-05 -.102E-04 0.210E-04
   -.217E-04 0.197E-03 -.940E+00   -.164E-04 -.182E-04 0.918E+00   -.212E-04 -.530E-03 0.214E-01   0.561E-04 -.200E-04 0.859E-04
   -.633E-04 0.174E-03 -.940E+00   0.508E-05 -.263E-04 0.918E+00   -.109E-02 0.114E-03 0.249E-01   0.513E-04 -.168E-03 0.601E-05
   0.416E-06 0.799E-04 -.940E+00   0.275E-04 0.198E-04 0.918E+00   -.110E-02 0.145E-03 0.249E-01   -.339E-04 -.146E-03 0.387E-04
   -.230E-04 0.686E-04 -.940E+00   -.586E-04 0.498E-04 0.918E+00   -.112E-02 0.144E-03 0.249E-01   0.110E-03 -.189E-03 -.325E-04
   0.140E-03 -.167E-03 -.940E+00   -.721E-04 0.389E-04 0.918E+00   -.195E-02 -.197E-02 0.236E-01   0.496E-04 0.697E-04 0.304E-04
   0.134E-03 -.484E-04 -.939E+00   -.163E-04 -.284E-04 0.918E+00   -.193E-02 -.196E-02 0.236E-01   -.134E-04 0.163E-04 -.919E-05
   0.224E-04 -.131E-03 -.939E+00   0.772E-04 0.541E-04 0.918E+00   -.190E-02 -.198E-02 0.235E-01   -.224E-05 0.732E-04 0.546E-04
   0.241E-03 0.305E-04 -.939E+00   -.133E-03 -.298E-04 0.918E+00   0.719E-03 0.266E-02 0.236E-01   0.365E-04 -.514E-04 -.127E-03
   0.205E-04 0.318E-04 -.939E+00   0.369E-04 -.366E-04 0.918E+00   0.788E-03 0.262E-02 0.235E-01   0.209E-04 -.147E-04 -.218E-04
   0.979E-04 0.257E-04 -.940E+00   -.744E-04 0.105E-05 0.918E+00   0.748E-03 0.268E-02 0.236E-01   0.896E-04 -.120E-03 0.126E-03
   -.837E-04 0.376E-04 -.939E+00   0.704E-04 0.271E-04 0.918E+00   0.260E-04 -.814E-03 0.238E-01   0.193E-04 -.184E-03 -.320E-04
   0.605E-04 -.109E-05 -.940E+00   -.700E-04 0.292E-04 0.918E+00   -.401E-04 -.815E-03 0.238E-01   0.831E-04 -.111E-03 0.126E-04
   -.627E-04 -.188E-05 -.940E+00   0.273E-05 -.664E-05 0.918E+00   0.396E-05 -.818E-03 0.239E-01   0.826E-04 -.796E-04 0.585E-04
   0.205E-03 -.124E-03 -.940E+00   -.118E-03 -.377E-04 0.918E+00   -.472E-03 0.242E-03 0.215E-01   0.926E-05 0.158E-03 -.581E-04
   -.309E-05 -.151E-03 -.940E+00   0.578E-04 -.190E-04 0.918E+00   -.436E-03 0.244E-03 0.214E-01   0.356E-04 0.136E-03 -.635E-05
   0.161E-03 -.143E-03 -.940E+00   -.124E-04 -.118E-04 0.918E+00   -.446E-03 0.266E-03 0.214E-01   -.714E-04 0.948E-04 0.104E-04
   0.165E-03 -.473E-04 -.939E+00   0.484E-04 0.480E-04 0.918E+00   0.726E-03 0.445E-03 0.238E-01   -.146E-03 0.355E-04 -.341E-04
   0.224E-03 0.113E-03 -.939E+00   -.548E-05 -.616E-04 0.918E+00   0.720E-03 0.422E-03 0.238E-01   -.146E-03 -.176E-04 0.531E-04
   0.343E-03 -.242E-04 -.939E+00   -.716E-04 0.109E-05 0.918E+00   0.693E-03 0.418E-03 0.239E-01   -.238E-03 0.113E-03 0.584E-04
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   0.750E-04 0.227E-03 0.612E+00   -.174E-04 -.564E-04 -.918E+00   0.794E-04 -.140E-04 0.305E+00   -.148E-03 -.202E-03 -.701E-05
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   0.477E-04 -.205E-03 0.612E+00   -.233E-04 0.424E-04 -.918E+00   -.927E-04 -.325E-03 0.304E+00   0.809E-04 0.225E-03 0.306E-04
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 -----------------------------------------------------------------------------------------------
   0.217E-03 -.200E-03 -.492E+02   0.331E-12 0.667E-12 -.657E-13   -.864E-03 -.257E-05 0.492E+02   -.966E-04 -.129E-03 -.313E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.60966      0.92934      5.24031        -0.004465     -0.002599     -0.000256
      1.60966      0.92934     10.48515        -0.004503     -0.002583     -0.000283
      1.60966      0.92934     15.72998        -0.004496     -0.002565     -0.000293
      3.21932      3.71735      5.24031         0.000527     -0.001012      0.003105
      3.21932      3.71735     10.48515         0.000497     -0.000991      0.003105
      3.21932      3.71735     15.72999         0.000505     -0.001029      0.003068
      4.82897      6.50536      5.24031        -0.000812      0.000461      0.002122
      4.82897      6.50536     10.48515        -0.000763      0.000500      0.002118
      4.82897      6.50536     15.72998        -0.000743      0.000482      0.002091
      6.43863      9.29338      5.24031         0.001119      0.000092      0.003046
      6.43863      9.29338     10.48514         0.001145      0.000070      0.003086
      6.43863      9.29338     15.72998         0.001121      0.000088      0.003099
      8.04829     12.08139      5.24031         0.000035      0.005222     -0.000286
      8.04829     12.08139     10.48515         0.000009      0.005193     -0.000263
      8.04829     12.08139     15.72998        -0.000052      0.005215     -0.000294
      3.21932     -1.85868      5.24031        -0.002267      0.001329      0.002338
      3.21932     -1.85868     10.48515        -0.002295      0.001330      0.002346
      3.21932     -1.85868     15.72999        -0.002238      0.001259      0.002354
      4.82898      0.92934      5.24031        -0.000664      0.000936      0.003059
      4.82897      0.92934     10.48515        -0.000646      0.000952      0.003078
      4.82898      0.92934     15.72998        -0.000671      0.000951      0.003080
      6.43863      3.71735      5.24031         0.000344      0.000226     -0.000354
      6.43863      3.71735     10.48515         0.000331      0.000251     -0.000335
      6.43863      3.71735     15.72998         0.000380      0.000206     -0.000385
      8.04829      6.50536      5.24031         0.000008     -0.000425     -0.000369
      8.04829      6.50536     10.48515         0.000014     -0.000411     -0.000357
      8.04829      6.50536     15.72999        -0.000003     -0.000371     -0.000348
      9.65795      9.29338      5.24031        -0.001097      0.000094      0.003091
      9.65795      9.29338     10.48515        -0.001102      0.000099      0.003100
      9.65795      9.29338     15.72998        -0.001088      0.000073      0.003075
      4.82898     -4.64669      5.24031        -0.001833     -0.002025      0.001797
      4.82898     -4.64669     10.48515        -0.001824     -0.002024      0.001777
      4.82898     -4.64669     15.72999        -0.001806     -0.001985      0.001755
      6.43864     -1.85868      5.24031         0.000864      0.002610      0.001769
      6.43863     -1.85868     10.48515         0.000866      0.002604      0.001772
      6.43864     -1.85868     15.72998         0.000861      0.002585      0.001806
      8.04829      0.92933      5.24031         0.000032     -0.000933      0.002117
      8.04829      0.92934     10.48515         0.000033     -0.000898      0.002079
      8.04829      0.92933     15.72998         0.000027     -0.000906      0.002166
      9.65795      3.71735      5.24031        -0.000375      0.000239     -0.000346
      9.65795      3.71735     10.48515        -0.000345      0.000210     -0.000336
      9.65795      3.71735     15.72998        -0.000368      0.000206     -0.000384
     11.26761      6.50536      5.24031         0.000794      0.000481      0.002126
     11.26761      6.50536     10.48515         0.000793      0.000456      0.002139
     11.26761      6.50536     15.72998         0.000726      0.000507      0.002139
      6.43864     -7.43471      5.24031        -0.002703     -0.000533      0.001783
      6.43864     -7.43471     10.48515        -0.002701     -0.000531      0.001768
      6.43864     -7.43471     15.72998        -0.002717     -0.000507      0.001774
      8.04829     -4.64669      5.24031         0.000002      0.000044     -0.002328
      8.04829     -4.64669     10.48515        -0.000009      0.000017     -0.002257
      8.04829     -4.64669     15.72998        -0.000025      0.000026     -0.002350
      9.65795     -1.85868      5.24031        -0.000846      0.002627      0.001763
      9.65795     -1.85868     10.48514        -0.000856      0.002638      0.001792
      9.65795     -1.85868     15.72998        -0.000819      0.002659      0.001829
     11.26761      0.92933      5.24031         0.000679      0.000919      0.003093
     11.26761      0.92933     10.48515         0.000628      0.000932      0.003142
     11.26761      0.92933     15.72998         0.000635      0.000902      0.003052
     12.87727      3.71735      5.24031        -0.000515     -0.001041      0.003099
     12.87727      3.71735     10.48515        -0.000515     -0.001012      0.003088
     12.87727      3.71735     15.72998        -0.000510     -0.001055      0.003103
      8.04829    -10.22272      5.24031         0.000022     -0.002613      0.002351
      8.04829    -10.22272     10.48515         0.000015     -0.002652      0.002360
      8.04829    -10.22272     15.72998         0.000008     -0.002644      0.002360
      9.65795     -7.43471      5.24031         0.002744     -0.000559      0.001806
      9.65795     -7.43471     10.48515         0.002708     -0.000546      0.001771
      9.65795     -7.43471     15.72998         0.002712     -0.000539      0.001786
     11.26761     -4.64669      5.24031         0.001790     -0.002033      0.001774
     11.26761     -4.64669     10.48515         0.001853     -0.002060      0.001796
     11.26761     -4.64669     15.72998         0.001854     -0.002048      0.001781
     12.87727     -1.85868      5.24031         0.002233      0.001340      0.002344
     12.87727     -1.85868     10.48515         0.002252      0.001332      0.002391
     12.87727     -1.85868     15.72998         0.002243      0.001386      0.002311
     14.48693      0.92933      5.24031         0.004474     -0.002573     -0.000314
     14.48693      0.92933     10.48515         0.004521     -0.002596     -0.000259
     14.48693      0.92933     15.72998         0.004511     -0.002623     -0.000301
      1.60966     -0.92934      2.61789        -0.004477      0.002612     -0.000289
      1.60966     -0.92934      7.86273        -0.004478      0.002603     -0.000281
      1.60966     -0.92934     13.10756        -0.004515      0.002585     -0.000317
      3.21932      1.85868      2.61789        -0.002286     -0.001309      0.002371
      3.21932      1.85868      7.86273        -0.002273     -0.001267      0.002348
      3.21932      1.85868     13.10757        -0.002277     -0.001277      0.002359
      4.82898      4.64669      2.61789        -0.001850      0.002052      0.001827
      4.82898      4.64669      7.86273        -0.001850      0.001996      0.001795
      4.82898      4.64669     13.10757        -0.001836      0.002049      0.001777
      6.43863      7.43470      2.61789        -0.002679      0.000530      0.001756
      6.43863      7.43470      7.86273        -0.002661      0.000521      0.001802
      6.43863      7.43470     13.10757        -0.002677      0.000520      0.001794
      8.04829     10.22272      2.61789         0.000028      0.002593      0.002352
      8.04829     10.22272      7.86273        -0.000015      0.002607      0.002346
      8.04829     10.22272     13.10757         0.000007      0.002633      0.002323
      3.21932     -3.71735      2.61789         0.000478      0.001010      0.003109
      3.21932     -3.71735      7.86273         0.000573      0.001020      0.003061
      3.21932     -3.71735     13.10756         0.000479      0.001025      0.003134
      4.82898     -0.92934      2.61789        -0.000630     -0.001011      0.003106
      4.82898     -0.92934      7.86273        -0.000645     -0.001021      0.003111
      4.82898     -0.92934     13.10756        -0.000633     -0.000992      0.003091
      6.43863      1.85868      2.61789         0.000875     -0.002617      0.001768
      6.43864      1.85868      7.86273         0.000845     -0.002620      0.001785
      6.43863      1.85868     13.10756         0.000842     -0.002614      0.001795
      8.04829      4.64669      2.61789         0.000002      0.000052     -0.002275
      8.04829      4.64669      7.86273         0.000008      0.000006     -0.002282
      8.04829      4.64669     13.10757         0.000017      0.000029     -0.002298
      9.65795      7.43470      2.61789         0.002679      0.000534      0.001748
      9.65795      7.43470      7.86273         0.002672      0.000514      0.001790
      9.65795      7.43470     13.10756         0.002693      0.000543      0.001796
      4.82898     -6.50537      2.61789        -0.000817     -0.000454      0.002151
      4.82898     -6.50536      7.86273        -0.000824     -0.000408      0.002134
      4.82898     -6.50537     13.10756        -0.000829     -0.000438      0.002134
      6.43864     -3.71735      2.61789         0.000313     -0.000164     -0.000379
      6.43864     -3.71735      7.86273         0.000280     -0.000191     -0.000378
      6.43864     -3.71735     13.10756         0.000362     -0.000185     -0.000357
      8.04829     -0.92934      2.61789        -0.000006      0.000850      0.002139
      8.04829     -0.92934      7.86273         0.000023      0.000873      0.002132
      8.04829     -0.92934     13.10756        -0.000028      0.000872      0.002139
      9.65795      1.85868      2.61789        -0.000853     -0.002675      0.001767
      9.65795      1.85867      7.86273        -0.000855     -0.002613      0.001803
      9.65795      1.85867     13.10757        -0.000828     -0.002624      0.001784
     11.26761      4.64669      2.61789         0.001836      0.002094      0.001816
     11.26761      4.64669      7.86273         0.001815      0.002031      0.001766
     11.26761      4.64669     13.10757         0.001767      0.002059      0.001746
      6.43864     -9.29338      2.61789         0.001103     -0.000122      0.003083
      6.43864     -9.29338      7.86273         0.001141     -0.000127      0.003070
      6.43864     -9.29338     13.10757         0.001169     -0.000104      0.003062
      8.04829     -6.50537      2.61789         0.000013      0.000382     -0.000365
      8.04829     -6.50537      7.86273         0.000009      0.000398     -0.000324
      8.04830     -6.50537     13.10756        -0.000000      0.000416     -0.000337
      9.65795     -3.71735      2.61789        -0.000310     -0.000156     -0.000316
      9.65795     -3.71735      7.86273        -0.000332     -0.000212     -0.000383
      9.65795     -3.71735     13.10757        -0.000339     -0.000237     -0.000393
     11.26761     -0.92934      2.61789         0.000614     -0.000973      0.003102
     11.26761     -0.92934      7.86273         0.000629     -0.000925      0.003074
     11.26761     -0.92934     13.10756         0.000698     -0.000926      0.003117
     12.87727      1.85867      2.61789         0.002276     -0.001366      0.002365
     12.87727      1.85867      7.86273         0.002276     -0.001342      0.002342
     12.87727      1.85867     13.10756         0.002273     -0.001385      0.002337
      8.04830    -12.08139      2.61789        -0.000017     -0.005219     -0.000282
      8.04830    -12.08139      7.86273        -0.000026     -0.005206     -0.000283
      8.04830    -12.08139     13.10756        -0.000014     -0.005216     -0.000280
      9.65796     -9.29338      2.61789        -0.001146     -0.000145      0.003108
      9.65795     -9.29338      7.86273        -0.001109     -0.000094      0.003069
      9.65795     -9.29338     13.10756        -0.001128     -0.000122      0.003095
     11.26761     -6.50537      2.61789         0.000786     -0.000439      0.002168
     11.26761     -6.50537      7.86273         0.000767     -0.000466      0.002138
     11.26761     -6.50537     13.10756         0.000793     -0.000479      0.002184
     12.87727     -3.71735      2.61789        -0.000499      0.000984      0.003094
     12.87727     -3.71735      7.86273        -0.000532      0.001025      0.003102
     12.87727     -3.71735     13.10756        -0.000503      0.001063      0.003058
     14.48693     -0.92934      2.61789         0.004472      0.002601     -0.000298
     14.48693     -0.92934      7.86273         0.004484      0.002588     -0.000309
     14.48693     -0.92934     13.10756         0.004467      0.002604     -0.000282
      1.60966      0.92934      1.97134         0.000270      0.000130     -0.001633
      1.60966      0.92934      7.21618         0.000305      0.000130     -0.001702
      1.60966      0.92934     12.46102         0.000219      0.000111     -0.001647
      3.21932      3.71735      1.97135        -0.000379      0.000393     -0.001024
      3.21932      3.71735      7.21618        -0.000372      0.000332     -0.001077
      3.21932      3.71735     12.46102        -0.000347      0.000341     -0.001036
      4.82897      6.50536      1.97135         0.000019     -0.000014     -0.000817
      4.82897      6.50536      7.21618         0.000058      0.000017     -0.000971
      4.82897      6.50536     12.46102         0.000029      0.000000     -0.000905
      6.43863      9.29338      1.97135        -0.000595      0.000199     -0.001062
      6.43863      9.29338      7.21618        -0.000546      0.000211     -0.001037
      6.43863      9.29338     12.46102        -0.000565      0.000183     -0.001092
      8.04829     12.08139      1.97135        -0.000037     -0.000324     -0.001701
      8.04829     12.08139      7.21618        -0.000013     -0.000320     -0.001779
      8.04829     12.08139     12.46102        -0.000021     -0.000336     -0.001697
      3.21932     -1.85868      1.97134        -0.000019     -0.000005     -0.000991
      3.21932     -1.85868      7.21618        -0.000036     -0.000071     -0.000941
      3.21932     -1.85868     12.46102        -0.000019     -0.000044     -0.001018
      4.82898      0.92934      1.97135         0.000212     -0.000438     -0.001034
      4.82898      0.92934      7.21618         0.000242     -0.000412     -0.001091
      4.82898      0.92934     12.46102         0.000243     -0.000412     -0.001044
      6.43863      3.71735      1.97135        -0.000270     -0.000222     -0.001720
      6.43863      3.71735      7.21618        -0.000293     -0.000113     -0.001729
      6.43863      3.71735     12.46102        -0.000273     -0.000113     -0.001718
      8.04829      6.50536      1.97135         0.000037      0.000303     -0.001723
      8.04829      6.50536      7.21618        -0.000055      0.000237     -0.001776
      8.04829      6.50536     12.46102        -0.000034      0.000216     -0.001660
      9.65795      9.29338      1.97135         0.000503      0.000139     -0.000987
      9.65795      9.29338      7.21618         0.000482      0.000134     -0.001104
      9.65795      9.29338     12.46102         0.000453      0.000092     -0.001026
      4.82898     -4.64669      1.97135        -0.000459      0.000102     -0.001025
      4.82898     -4.64669      7.21618        -0.000436      0.000156     -0.001069
      4.82898     -4.64669     12.46102        -0.000404      0.000101     -0.001052
      6.43863     -1.85868      1.97135        -0.000429      0.000346     -0.001068
      6.43864     -1.85868      7.21618        -0.000501      0.000321     -0.001070
      6.43863     -1.85868     12.46102        -0.000366      0.000309     -0.001035
      8.04829      0.92934      1.97135         0.000054      0.000136     -0.000881
      8.04829      0.92934      7.21618        -0.000054      0.000078     -0.000823
      8.04829      0.92933     12.46102        -0.000035      0.000148     -0.000902
      9.65795      3.71735      1.97135         0.000176     -0.000189     -0.001713
      9.65795      3.71735      7.21618         0.000247     -0.000154     -0.001717
      9.65795      3.71735     12.46102         0.000244     -0.000167     -0.001705
     11.26761      6.50536      1.97134         0.000036     -0.000062     -0.000855
     11.26761      6.50536      7.21618         0.000033     -0.000038     -0.000912
     11.26761      6.50536     12.46102        -0.000021     -0.000060     -0.000880
      6.43864     -7.43471      1.97135        -0.000119     -0.000492     -0.001051
      6.43864     -7.43471      7.21618        -0.000126     -0.000483     -0.001090
      6.43864     -7.43470     12.46102        -0.000026     -0.000510     -0.001120
      8.04829     -4.64669      1.97134        -0.000020     -0.000074     -0.001427
      8.04829     -4.64669      7.21618         0.000026     -0.000019     -0.001581
      8.04829     -4.64669     12.46102        -0.000057     -0.000025     -0.001548
      9.65795     -1.85868      1.97135         0.000399      0.000315     -0.001113
      9.65795     -1.85868      7.21618         0.000411      0.000377     -0.000998
      9.65795     -1.85868     12.46102         0.000362      0.000251     -0.001083
     11.26761      0.92933      1.97134        -0.000174     -0.000429     -0.001022
     11.26761      0.92933      7.21618        -0.000161     -0.000461     -0.001059
     11.26761      0.92934     12.46102        -0.000205     -0.000509     -0.001073
     12.87727      3.71735      1.97135         0.000408      0.000430     -0.001112
     12.87727      3.71735      7.21618         0.000308      0.000407     -0.001068
     12.87727      3.71735     12.46102         0.000367      0.000419     -0.001063
      8.04830    -10.22272      1.97135         0.000013      0.000037     -0.001031
      8.04830    -10.22272      7.21618        -0.000043      0.000036     -0.001031
      8.04829    -10.22272     12.46102        -0.000046      0.000049     -0.001007
      9.65795     -7.43471      1.97135         0.000050     -0.000468     -0.001117
      9.65795     -7.43471      7.21618         0.000095     -0.000517     -0.001112
      9.65795     -7.43471     12.46102         0.000016     -0.000461     -0.001041
     11.26761     -4.64669      1.97135         0.000471      0.000189     -0.001023
     11.26761     -4.64669      7.21618         0.000451      0.000192     -0.001057
     11.26761     -4.64669     12.46102         0.000383      0.000262     -0.000971
     12.87727     -1.85868      1.97134         0.000002     -0.000008     -0.001001
     12.87727     -1.85868      7.21618         0.000041     -0.000109     -0.001071
     12.87727     -1.85868     12.46102         0.000029     -0.000029     -0.001048
     14.48693      0.92933      1.97135        -0.000297      0.000174     -0.001631
     14.48693      0.92933      7.21618        -0.000320      0.000238     -0.001659
     14.48693      0.92933     12.46102        -0.000269      0.000176     -0.001657
      1.60966     -0.92934      4.59377         0.000202     -0.000218     -0.001698
      1.60966     -0.92934      9.83860         0.000250     -0.000238     -0.001726
      1.60966     -0.92934     15.08344         0.000266     -0.000127     -0.001691
      3.21932      1.85868      4.59376         0.000053     -0.000033     -0.001072
      3.21932      1.85868      9.83860         0.000059     -0.000051     -0.000986
      3.21932      1.85868     15.08344         0.000046      0.000006     -0.001033
      4.82898      4.64669      4.59376        -0.000472     -0.000216     -0.001094
      4.82898      4.64669      9.83860        -0.000436     -0.000271     -0.001063
      4.82897      4.64669     15.08344        -0.000458     -0.000271     -0.001073
      6.43863      7.43470      4.59377        -0.000134      0.000523     -0.001049
      6.43863      7.43470      9.83860        -0.000163      0.000504     -0.001016
      6.43863      7.43470     15.08344        -0.000128      0.000424     -0.001091
      8.04829     10.22272      4.59376        -0.000016     -0.000021     -0.000983
      8.04829     10.22272      9.83860        -0.000041      0.000033     -0.000956
      8.04829     10.22272     15.08344         0.000026      0.000036     -0.001009
      3.21932     -3.71735      4.59376        -0.000344     -0.000454     -0.001043
      3.21932     -3.71735      9.83860        -0.000321     -0.000422     -0.001019
      3.21932     -3.71735     15.08344        -0.000346     -0.000338     -0.001106
      4.82898     -0.92934      4.59376         0.000163      0.000465     -0.001082
      4.82898     -0.92934      9.83860         0.000137      0.000555     -0.001062
      4.82898     -0.92934     15.08344         0.000148      0.000508     -0.001088
      6.43864      1.85867      4.59377        -0.000376     -0.000199     -0.001095
      6.43863      1.85868      9.83860        -0.000372     -0.000381     -0.001046
      6.43863      1.85867     15.08344        -0.000383     -0.000301     -0.001071
      8.04829      4.64669      4.59376         0.000050     -0.000064     -0.001525
      8.04829      4.64669      9.83860        -0.000038     -0.000121     -0.001594
      8.04829      4.64669     15.08344        -0.000024     -0.000062     -0.001593
      9.65795      7.43470      4.59376         0.000128      0.000458     -0.001050
      9.65795      7.43470      9.83860         0.000100      0.000540     -0.001018
      9.65795      7.43470     15.08344         0.000087      0.000484     -0.001021
      4.82898     -6.50537      4.59376         0.000078     -0.000001     -0.000924
      4.82898     -6.50537      9.83860         0.000120      0.000029     -0.000882
      4.82898     -6.50537     15.08344         0.000130     -0.000053     -0.000893
      6.43864     -3.71735      4.59376        -0.000212      0.000087     -0.001657
      6.43864     -3.71735      9.83860        -0.000257      0.000082     -0.001589
      6.43864     -3.71735     15.08344        -0.000309      0.000119     -0.001678
      8.04829     -0.92934      4.59376         0.000009     -0.000055     -0.000871
      8.04829     -0.92934      9.83860        -0.000011     -0.000045     -0.000882
      8.04829     -0.92934     15.08344        -0.000061     -0.000059     -0.000883
      9.65795      1.85867      4.59376         0.000342     -0.000284     -0.001068
      9.65795      1.85867      9.83860         0.000286     -0.000321     -0.001063
      9.65795      1.85867     15.08344         0.000394     -0.000255     -0.001129
     11.26761      4.64669      4.59377         0.000499     -0.000162     -0.001072
     11.26761      4.64669      9.83860         0.000473     -0.000159     -0.001033
     11.26761      4.64669     15.08344         0.000447     -0.000181     -0.001028
      6.43864     -9.29338      4.59376        -0.000523     -0.000053     -0.001070
      6.43864     -9.29338      9.83860        -0.000470     -0.000102     -0.001011
      6.43864     -9.29338     15.08344        -0.000532     -0.000116     -0.001040
      8.04830     -6.50537      4.59376         0.000013     -0.000263     -0.001642
      8.04829     -6.50537      9.83860        -0.000007     -0.000298     -0.001693
      8.04829     -6.50537     15.08344         0.000034     -0.000282     -0.001768
      9.65795     -3.71735      4.59376         0.000247      0.000109     -0.001670
      9.65795     -3.71735      9.83860         0.000218      0.000133     -0.001695
      9.65795     -3.71735     15.08344         0.000185      0.000140     -0.001727
     11.26761     -0.92934      4.59376        -0.000118      0.000405     -0.001033
     11.26761     -0.92934      9.83860        -0.000147      0.000495     -0.001034
     11.26761     -0.92934     15.08344        -0.000093      0.000459     -0.001101
     12.87727      1.85867      4.59376        -0.000023      0.000032     -0.001033
     12.87727      1.85867      9.83860        -0.000028      0.000065     -0.001089
     12.87727      1.85867     15.08344        -0.000040      0.000045     -0.001043
      8.04830    -12.08139      4.59376        -0.000073      0.000328     -0.001742
      8.04830    -12.08139      9.83860         0.000000      0.000365     -0.001731
      8.04830    -12.08139     15.08344        -0.000053      0.000389     -0.001696
      9.65795     -9.29338      4.59377         0.000506     -0.000098     -0.001089
      9.65795     -9.29338      9.83860         0.000533     -0.000094     -0.001023
      9.65795     -9.29338     15.08344         0.000520     -0.000091     -0.001034
     11.26761     -6.50537      4.59377        -0.000075      0.000056     -0.000968
     11.26761     -6.50537      9.83860        -0.000073      0.000028     -0.000894
     11.26761     -6.50537     15.08344        -0.000055      0.000091     -0.000934
     12.87727     -3.71735      4.59376         0.000390     -0.000386     -0.001089
     12.87727     -3.71735      9.83860         0.000386     -0.000375     -0.001088
     12.87727     -3.71735     15.08344         0.000452     -0.000492     -0.001031
     14.48693     -0.92934      4.59376        -0.000248     -0.000219     -0.001692
     14.48693     -0.92934      9.83860        -0.000247     -0.000185     -0.001684
     14.48693     -0.92934     15.08344        -0.000302     -0.000190     -0.001692
 -----------------------------------------------------------------------------------
    total drift:                               -0.000743     -0.000331      0.049782


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



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

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


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


    POTLOK:  cpu time      0.0949: real time      0.0956


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     0.005230    0.002500
  FORCE total and by dimension    0.043305    0.005222
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0053: real time      0.0056

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.984272  see above
  kinetic energy EKIN   =        34.805835
  kin. lattice  EKIN_LAT=         0.000000  (temperature  900.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.178437 eV

  maximum distance moved by ions :      0.55E-02

    WAVPRE:  cpu time      0.0648: real time      0.0684
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135686.72 KBytes
  max/ min on nodes  :       7005.05       4278.25

    ORTHCH:  cpu time      0.2260: real time      0.2273
     LOOP+:  cpu time     28.1731: real time     28.9676


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


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      1.8828: real time      1.8960
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0067: real time      2.0208

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) : 0.9163380E-01  (-0.1360170E+00)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6672505 magnetization 

  free energy =  -0.182289260775E+04  energy without entropy=  -0.182289260775E+04


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




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


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2326: real time      0.2344
  RMM-DIIS:  cpu time      1.0345: real time      1.0411
    ORTHCH:  cpu time      0.0642: real time      0.0645
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4576: real time      1.4669

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2678102E-02  (-0.8071724E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6706054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1876
  1.1876

  free energy =  -0.182289528585E+04  energy without entropy=  -0.182289528585E+04


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




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


    POTLOK:  cpu time      0.2319: real time      0.2327
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2293: real time      0.2320
  RMM-DIIS:  cpu time      1.0980: real time      1.1053
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6811: real time      1.6924

 eigenvalue-minimisations  :  1617
 total energy-change (2. order) : 0.1165540E-02  (-0.1235800E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6724999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6518
  1.0766  2.2270

  free energy =  -0.182289412031E+04  energy without entropy=  -0.182289412031E+04


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




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


    POTLOK:  cpu time      0.0613: real time      0.0618
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.0147: real time      1.0216
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4258: real time      1.4352

 eigenvalue-minimisations  :  1479
 total energy-change (2. order) : 0.4214751E-03  (-0.4469183E-03)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6727239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3962
  2.1054  1.0416  1.0416

  free energy =  -0.182289369884E+04  energy without entropy=  -0.182289369884E+04


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




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


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      0.9343: real time      0.9412
    ORTHCH:  cpu time      0.0719: real time      0.0723
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.3059: real time      1.3152

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) : 0.1813182E-04  (-0.9988896E-04)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.6727239 magnetization 

  free energy =  -0.182289368071E+04  energy without entropy=  -0.182289368071E+04


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




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


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5856: real time      0.5889
    FORCOR:  cpu time      0.1001: real time      0.1004
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1822.89368071 eV

  energy  without entropy=    -1822.89368071  energy(sigma->0) =    -1822.89368071
 
 d Force =-0.8757524E-01[-0.175E+00, 0.296E-03]  d Energy =-0.9059138E-01 0.302E-02
 d Force =-0.2496789E+00[-0.518E+00, 0.190E-01]  d Ewald  =-0.2585278E+00 0.885E-02


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


    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     1.797482    0.122978
  FORCE total and by dimension    2.130050    1.608949
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0050: real time      0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.893681  see above
  kinetic energy EKIN   =        34.718407
  kin. lattice  EKIN_LAT=         0.000000  (temperature  898.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.175274 eV

  maximum distance moved by ions :      0.55E-02

 Prediction of Wavefunctions ALPHA= 0.997 BETA= 0.000
    WAVPRE:  cpu time      0.1953: real time      0.2021
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135694.10 KBytes
  max/ min on nodes  :       7005.43       4281.20

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      9.2318: real time      9.3027


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


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.0300: real time      2.0433
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1553: real time      2.1695

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.2510977E+00  (-0.6239902E-02)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6841224 magnetization 

  free energy =  -0.182264260114E+04  energy without entropy=  -0.182264260114E+04


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




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


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.0325: real time      1.0394
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4434: real time      1.4528

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.3019313E-02  (-0.3418329E-02)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6791465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7406
  0.7406

  free energy =  -0.182264562046E+04  energy without entropy=  -0.182264562046E+04


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




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


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0458: real time      1.0528
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4556: real time      1.4651

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.3455116E-03  (-0.3863650E-03)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6765255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3032
  1.3032  1.3032

  free energy =  -0.182264596597E+04  energy without entropy=  -0.182264596597E+04


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




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


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2286: real time      0.2303
  RMM-DIIS:  cpu time      0.9120: real time      0.9180
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3219: real time      1.3307

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.3120403E-04  (-0.1059866E-03)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6773533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3083
  2.1202  1.0598  0.7449

  free energy =  -0.182264599717E+04  energy without entropy=  -0.182264599717E+04


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




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


    POTLOK:  cpu time      0.0804: real time      0.0808
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2457: real time      0.2472
  RMM-DIIS:  cpu time      0.7604: real time      0.7658
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1549: real time      1.1626

 eigenvalue-minimisations  :   971
 total energy-change (2. order) :-0.2451219E-04  (-0.2082966E-04)
 number of electron    1199.9999724 magnetization 
 augmentation part      -31.6773533 magnetization 

  free energy =  -0.182264602168E+04  energy without entropy=  -0.182264602168E+04


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




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


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5840: real time      0.5871
    FORCOR:  cpu time      0.1012: 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  =     -1822.64602168 eV

  energy  without entropy=    -1822.64602168  energy(sigma->0) =    -1822.64602168
 
 d Force =-0.2460413E+00[-0.318E+00,-0.174E+00]  d Energy =-0.2476590E+00 0.162E-02
 d Force =-0.7281539E+00[-0.942E+00,-0.514E+00]  d Ewald  =-0.7360261E+00 0.787E-02


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


    POTLOK:  cpu time      0.0804: real time      0.0808


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.361839    0.232771
  FORCE total and by dimension    4.031714    2.853403
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0033: real time      0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.646022  see above
  kinetic energy EKIN   =        34.472759
  kin. lattice  EKIN_LAT=         0.000000  (temperature  891.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.173263 eV

  maximum distance moved by ions :      0.55E-02

 Prediction of Wavefunctions ALPHA= 3.057 BETA=-2.056
    WAVPRE:  cpu time      0.1864: real time      0.2210
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135696.81 KBytes
  max/ min on nodes  :       7003.45       4282.05

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      8.8774: real time      8.9701


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


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      1.9066: real time      1.9199
       DOS:  cpu time      0.0003: real time      0.0004
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0287: real time      2.0429

 eigenvalue-minimisations  :  1692
 total energy-change (2. order) : 0.3817914E+00  (-0.1855830E-01)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6725885 magnetization 

  free energy =  -0.182226420577E+04  energy without entropy=  -0.182226420577E+04


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




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


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.0550: real time      1.0670
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4654: real time      1.4801

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5668671E-02  (-0.6468312E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6791829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8544
  0.8544

  free energy =  -0.182226987444E+04  energy without entropy=  -0.182226987444E+04


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




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


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.1534: real time      1.1611
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5625: real time      1.5727

 eigenvalue-minimisations  :  1709
 total energy-change (2. order) :-0.1047895E-02  (-0.1035770E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6841843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2664
  1.2664  1.2664

  free energy =  -0.182227092233E+04  energy without entropy=  -0.182227092233E+04


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




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


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0103: real time      0.0104
    EDDIAG:  cpu time      0.2963: real time      0.2981
  RMM-DIIS:  cpu time      0.9688: real time      0.9751
    ORTHCH:  cpu time      0.0572: real time      0.0578
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0529: real time      0.0531
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4481: real time      1.4575

 eigenvalue-minimisations  :  1399
 total energy-change (2. order) :-0.8426418E-04  (-0.2166311E-03)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6823669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3086
  2.2021  1.0418  0.6818

  free energy =  -0.182227100660E+04  energy without entropy=  -0.182227100660E+04


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




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


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      0.7756: real time      0.7907
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1330: real time      1.1503

 eigenvalue-minimisations  :  1095
 total energy-change (2. order) :-0.6038571E-04  (-0.5438689E-04)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.6823669 magnetization 

  free energy =  -0.182227106698E+04  energy without entropy=  -0.182227106698E+04


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




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


    CHARGE:  cpu time      0.0484: real time      0.0487
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5830: real time      0.5861
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1822.27106698 eV

  energy  without entropy=    -1822.27106698  energy(sigma->0) =    -1822.27106698
 
 d Force =-0.3734008E+00[-0.433E+00,-0.313E+00]  d Energy =-0.3749547E+00 0.155E-02
 d Force =-0.1090609E+01[-0.125E+01,-0.927E+00]  d Ewald  =-0.1097459E+01 0.685E-02


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


    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     4.858314    0.341829
  FORCE total and by dimension    5.920655    3.838684
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0042: real time      0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1822.271067  see above
  kinetic energy EKIN   =        34.100030
  kin. lattice  EKIN_LAT=         0.000000  (temperature  882.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.171037 eV

  maximum distance moved by ions :      0.54E-02

 Prediction of Wavefunctions ALPHA= 2.597 BETA=-1.596
    WAVPRE:  cpu time      0.1845: real time      0.2213
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135704.23 KBytes
  max/ min on nodes  :       7003.39       4283.13

    ORTHCH:  cpu time      0.2256: real time      0.2270
     LOOP+:  cpu time      9.0011: real time      9.1144


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


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      1.8806: real time      1.8948
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.0041: real time      2.0191

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) : 0.4791359E+00  (-0.6625858E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6852361 magnetization 

  free energy =  -0.182179187067E+04  energy without entropy=  -0.182179187067E+04


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




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


    POTLOK:  cpu time      0.0604: real time      0.0643
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0241: real time      1.0311
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4351: real time      1.4481

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3612648E-02  (-0.3755528E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6901032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7103
  0.7103

  free energy =  -0.182179548332E+04  energy without entropy=  -0.182179548332E+04


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




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


    POTLOK:  cpu time      0.0604: real time      0.0617
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.1278: real time      1.1358
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0540: real time      0.0543
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.5417: real time      1.5532

 eigenvalue-minimisations  :  1636
 total energy-change (2. order) :-0.4659000E-03  (-0.5486245E-03)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6931513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2826
  1.2826  1.2826

  free energy =  -0.182179594922E+04  energy without entropy=  -0.182179594922E+04


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




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


    POTLOK:  cpu time      0.0625: real time      0.0630
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2479: real time      0.2494
  RMM-DIIS:  cpu time      0.9178: real time      0.9242
    ORTHCH:  cpu time      0.0582: real time      0.0586
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3522: real time      1.3612

 eigenvalue-minimisations  :  1313
 total energy-change (2. order) :-0.2925072E-04  (-0.1848463E-03)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6902945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1433
  1.4897  1.3622  0.5780

  free energy =  -0.182179597847E+04  energy without entropy=  -0.182179597847E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      0.7496: real time      0.7546
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      1.1062: real time      1.1137

 eigenvalue-minimisations  :  1028
 total energy-change (2. order) :-0.2847401E-04  (-0.3659875E-04)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.6902945 magnetization 

  free energy =  -0.182179600694E+04  energy without entropy=  -0.182179600694E+04


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




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


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5835: real time      0.5868
    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  =     -1821.79600694 eV

  energy  without entropy=    -1821.79600694  energy(sigma->0) =    -1821.79600694
 
 d Force =-0.4735912E+00[-0.524E+00,-0.424E+00]  d Energy =-0.4750600E+00 0.147E-02
 d Force =-0.1339960E+01[-0.146E+01,-0.122E+01]  d Ewald  =-0.1345742E+01 0.578E-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     6.372421    0.454863
  FORCE total and by dimension    7.878465    4.625606
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1821.796007  see above
  kinetic energy EKIN   =        33.627452
  kin. lattice  EKIN_LAT=         0.000000  (temperature  870.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.168555 eV

  maximum distance moved by ions :      0.54E-02

 Prediction of Wavefunctions ALPHA= 2.419 BETA=-1.418
    WAVPRE:  cpu time      0.1930: real time      0.1995
    FEWALD:  cpu time      0.0072: real time      0.0074

 real space projection operators:
  total allocation   :     135715.95 KBytes
  max/ min on nodes  :       7002.42       4282.73

    ORTHCH:  cpu time      0.2246: real time      0.2260
     LOOP+:  cpu time      8.7827: real time      8.8557


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


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      1.9212: real time      1.9354
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0451: real time      2.0602

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.5497864E+00  (-0.5063799E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.6971794 magnetization 

  free energy =  -0.182124619206E+04  energy without entropy=  -0.182124619206E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0256: real time      1.0330
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4383: real time      1.4483

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3027988E-02  (-0.3099884E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.6993246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8162
  0.8162

  free energy =  -0.182124922005E+04  energy without entropy=  -0.182124922005E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.2397: real time      1.2490
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6469: real time      1.6588

 eigenvalue-minimisations  :  1639
 total energy-change (2. order) :-0.5353037E-03  (-0.4989549E-03)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7010642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1544
  1.1544  1.1544

  free energy =  -0.182124975535E+04  energy without entropy=  -0.182124975535E+04


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




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


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.9344: real time      0.9403
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2896: real time      1.2978

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.6547119E-04  (-0.8654985E-04)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7010642 magnetization 

  free energy =  -0.182124982082E+04  energy without entropy=  -0.182124982082E+04


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




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


    CHARGE:  cpu time      0.0489: real time      0.0492
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5807: real time      0.5841
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0499: 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  =     -1821.24982082 eV

  energy  without entropy=    -1821.24982082  energy(sigma->0) =    -1821.24982082
 
 d Force =-0.5448091E+00[-0.584E+00,-0.506E+00]  d Energy =-0.5461861E+00 0.138E-02
 d Force =-0.1481797E+01[-0.156E+01,-0.141E+01]  d Ewald  =-0.1486388E+01 0.459E-02


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


    POTLOK:  cpu time      0.0767: real time      0.0771


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.868323    0.567657
  FORCE total and by dimension    9.832111    5.789798
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1821.249821  see above
  kinetic energy EKIN   =        33.083971
  kin. lattice  EKIN_LAT=         0.000000  (temperature  856.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.165850 eV

  maximum distance moved by ions :      0.53E-02

 Prediction of Wavefunctions ALPHA= 2.300 BETA=-1.300
    WAVPRE:  cpu time      0.1930: real time      0.1989
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135711.73 KBytes
  max/ min on nodes  :       6998.09       4282.59

    ORTHCH:  cpu time      0.2264: real time      0.2277
     LOOP+:  cpu time      7.7631: real time      7.8646


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


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      1.9461: real time      1.9601
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.0680: real time      2.0828

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.5878683E+00  (-0.4137796E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7053661 magnetization 

  free energy =  -0.182066188703E+04  energy without entropy=  -0.182066188703E+04


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




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


    POTLOK:  cpu time      0.0705: real time      0.0711
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2672: real time      0.2688
  RMM-DIIS:  cpu time      1.0420: real time      1.0490
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5021: real time      1.5121

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2753614E-02  (-0.3071463E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7087289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8724
  0.8724

  free energy =  -0.182066464065E+04  energy without entropy=  -0.182066464065E+04


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




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


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.1111: real time      1.1220
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5199: real time      1.5332

 eigenvalue-minimisations  :  1629
 total energy-change (2. order) :-0.5211241E-03  (-0.4562266E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7111345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1088
  1.1088  1.1088

  free energy =  -0.182066516177E+04  energy without entropy=  -0.182066516177E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.8342: real time      0.8397
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1920: real time      1.1998

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) :-0.7756654E-04  (-0.7866871E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7111345 magnetization 

  free energy =  -0.182066523934E+04  energy without entropy=  -0.182066523934E+04


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




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


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6080: real time      0.6151
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1820.66523934 eV

  energy  without entropy=    -1820.66523934  energy(sigma->0) =    -1820.66523934
 
 d Force =-0.5835164E+00[-0.612E+00,-0.555E+00]  d Energy =-0.5845815E+00 0.107E-02
 d Force =-0.1526737E+01[-0.157E+01,-0.148E+01]  d Ewald  =-0.1529909E+01 0.317E-02


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


    POTLOK:  cpu time      0.0781: real time      0.0789


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.278252    0.672582
  FORCE total and by dimension   11.649454    7.155261
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1820.665239  see above
  kinetic energy EKIN   =        32.501920
  kin. lattice  EKIN_LAT=         0.000000  (temperature  840.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.163319 eV

  maximum distance moved by ions :      0.52E-02

 Prediction of Wavefunctions ALPHA= 2.205 BETA=-1.204
    WAVPRE:  cpu time      0.1930: real time      0.1986
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135709.15 KBytes
  max/ min on nodes  :       6996.59       4282.48

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      7.6531: real time      7.7181


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


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      1.8405: real time      1.8537
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0556: real time      0.0558
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9697: real time      1.9838

 eigenvalue-minimisations  :  1692
 total energy-change (2. order) : 0.5924803E+00  (-0.3795074E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7192136 magnetization 

  free energy =  -0.182007268148E+04  energy without entropy=  -0.182007268148E+04


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




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


    POTLOK:  cpu time      0.0634: real time      0.0639
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2620: real time      0.2635
  RMM-DIIS:  cpu time      1.0272: real time      1.0344
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4761: real time      1.4858

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2526870E-02  (-0.2535396E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7209954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8317
  0.8317

  free energy =  -0.182007520835E+04  energy without entropy=  -0.182007520835E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.1109: real time      1.1290
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5209: real time      1.5416

 eigenvalue-minimisations  :  1587
 total energy-change (2. order) :-0.4391944E-03  (-0.4110430E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7226353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8574
  0.8574  0.8574

  free energy =  -0.182007564755E+04  energy without entropy=  -0.182007564755E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      0.7959: real time      0.8012
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1519: real time      1.1603

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.4220372E-04  (-0.6970539E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7226353 magnetization 

  free energy =  -0.182007568975E+04  energy without entropy=  -0.182007568975E+04


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




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


    CHARGE:  cpu time      0.0489: real time      0.0492
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.5825: real time      0.5857
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1820.07568975 eV

  energy  without entropy=    -1820.07568975  energy(sigma->0) =    -1820.07568975
 
 d Force =-0.5888968E+00[-0.606E+00,-0.571E+00]  d Energy =-0.5895496E+00 0.653E-03
 d Force =-0.1495170E+01[-0.152E+01,-0.147E+01]  d Ewald  =-0.1496638E+01 0.147E-02


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


    POTLOK:  cpu time      0.0751: real time      0.0755


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.439807    0.757344
  FORCE total and by dimension   13.117578    8.280584
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1820.075690  see above
  kinetic energy EKIN   =        31.914292
  kin. lattice  EKIN_LAT=         0.000000  (temperature  825.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.161398 eV

  maximum distance moved by ions :      0.52E-02

 Prediction of Wavefunctions ALPHA= 2.122 BETA=-1.121
    WAVPRE:  cpu time      0.1893: real time      0.2047
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135713.34 KBytes
  max/ min on nodes  :       6995.04       4282.77

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      7.4829: real time      7.5610


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


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      1.8428: real time      1.8566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.9666: real time      1.9813

 eigenvalue-minimisations  :  1692
 total energy-change (2. order) : 0.5702143E+00  (-0.2853813E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7332029 magnetization 

  free energy =  -0.181950543323E+04  energy without entropy=  -0.181950543323E+04


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




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


    POTLOK:  cpu time      0.0603: real time      0.0617
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.0234: real time      1.0312
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4346: real time      1.4459

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) :-0.2269852E-02  (-0.2191602E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7329114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7362
  0.7362

  free energy =  -0.181950770309E+04  energy without entropy=  -0.181950770309E+04


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




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


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.1079: real time      1.1169
    ORTHCH:  cpu time      0.0561: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5174: real time      1.5294

 eigenvalue-minimisations  :  1610
 total energy-change (2. order) :-0.4067083E-03  (-0.3521782E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7328827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0112
  1.0112  1.0112

  free energy =  -0.181950810979E+04  energy without entropy=  -0.181950810979E+04


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




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


    POTLOK:  cpu time      0.1084: real time      0.1090
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2248: real time      0.2265
  RMM-DIIS:  cpu time      0.7768: real time      0.7826
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1776: real time      1.1860

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.6957413E-04  (-0.5663914E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7328827 magnetization 

  free energy =  -0.181950817937E+04  energy without entropy=  -0.181950817937E+04


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




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


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5809: real time      0.5845
    FORCOR:  cpu time      0.1001: real time      0.1006
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1819.50817937 eV

  energy  without entropy=    -1819.50817937  energy(sigma->0) =    -1819.50817937
 
 d Force =-0.5673621E+00[-0.579E+00,-0.556E+00]  d Energy =-0.5675104E+00 0.148E-03
 d Force =-0.1420818E+01[-0.144E+01,-0.140E+01]  d Ewald  =-0.1420373E+01-0.445E-03


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


    POTLOK:  cpu time      0.0751: real time      0.0754


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.254639    0.813972
  FORCE total and by dimension   14.098416    9.052544
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1819.508179  see above
  kinetic energy EKIN   =        31.347661
  kin. lattice  EKIN_LAT=         0.000000  (temperature  811.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160518 eV

  maximum distance moved by ions :      0.51E-02

 Prediction of Wavefunctions ALPHA= 2.046 BETA=-1.046
    WAVPRE:  cpu time      0.1925: real time      0.1985
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135712.90 KBytes
  max/ min on nodes  :       6993.89       4282.61

    ORTHCH:  cpu time      0.2271: real time      0.2286
     LOOP+:  cpu time      7.4379: real time      7.5012


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


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      1.9809: real time      1.9951
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1061: real time      2.1211

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.5364250E+00  (-0.3396651E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7413205 magnetization 

  free energy =  -0.181897168475E+04  energy without entropy=  -0.181897168475E+04


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




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


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.0542: real time      1.0614
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4636: real time      1.4735

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2584507E-02  (-0.2658376E-02)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7427692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9639
  0.9639

  free energy =  -0.181897426926E+04  energy without entropy=  -0.181897426926E+04


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




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


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.1073: real time      1.1181
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5171: real time      1.5305

 eigenvalue-minimisations  :  1603
 total energy-change (2. order) :-0.4791384E-03  (-0.4326841E-03)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7443582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0099
  1.0099  1.0099

  free energy =  -0.181897474839E+04  energy without entropy=  -0.181897474839E+04


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




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


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2822: real time      0.2838
  RMM-DIIS:  cpu time      0.8060: real time      0.8118
    ORTHCH:  cpu time      0.0549: real time      0.0552
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2154: real time      1.2237

 eigenvalue-minimisations  :  1122
 total energy-change (2. order) :-0.6221682E-04  (-0.7360428E-04)
 number of electron    1199.9999720 magnetization 
 augmentation part      -31.7443582 magnetization 

  free energy =  -0.181897481061E+04  energy without entropy=  -0.181897481061E+04


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




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


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5812: real time      0.5847
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1818.97481061 eV

  energy  without entropy=    -1818.97481061  energy(sigma->0) =    -1818.97481061
 
 d Force =-0.5337334E+00[-0.545E+00,-0.523E+00]  d Energy =-0.5333688E+00-0.365E-03
 d Force =-0.1348951E+01[-0.138E+01,-0.132E+01]  d Ewald  =-0.1346618E+01-0.233E-02


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


    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    11.672543    0.839828
  FORCE total and by dimension   14.546254    9.412944
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1818.974811  see above
  kinetic energy EKIN   =        30.813942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  797.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160868 eV

  maximum distance moved by ions :      0.50E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   857.426
 mean temperature <T/S>/<1/S>  :   857.426

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.978
    WAVPRE:  cpu time      0.1984: real time      0.2098
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135714.66 KBytes
  max/ min on nodes  :       6994.27       4284.65

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      7.6474: real time      7.7159


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


    POTLOK:  cpu time      0.0576: real time      0.0582
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.1313: real time      2.1496
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.2535: real time      2.2726

 eigenvalue-minimisations  :  1956
 total energy-change (2. order) : 0.5091581E+00  (-0.3842097E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7531378 magnetization 

  free energy =  -0.181846559030E+04  energy without entropy=  -0.181846559030E+04


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




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


    POTLOK:  cpu time      0.0897: real time      0.0904
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2289: real time      0.2307
  RMM-DIIS:  cpu time      1.0241: real time      1.0313
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4638: real time      1.4743

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.2895372E-02  (-0.2827127E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7539162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6719
  0.6719

  free energy =  -0.181846848567E+04  energy without entropy=  -0.181846848567E+04


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




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


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.0751: real time      1.0831
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4842: real time      1.4950

 eigenvalue-minimisations  :  1567
 total energy-change (2. order) :-0.4882635E-03  (-0.4382694E-03)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7548944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6848
  0.6848  0.6848

  free energy =  -0.181846897394E+04  energy without entropy=  -0.181846897394E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2867: real time      0.2885
  RMM-DIIS:  cpu time      0.8210: real time      0.8270
    ORTHCH:  cpu time      0.0604: real time      0.0609
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2397: real time      1.2486

 eigenvalue-minimisations  :  1119
 total energy-change (2. order) :-0.7828019E-04  (-0.7740297E-04)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.7548944 magnetization 

  free energy =  -0.181846905222E+04  energy without entropy=  -0.181846905222E+04


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




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


    CHARGE:  cpu time      0.0502: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6485: real time      0.6524
    FORCOR:  cpu time      0.1049: real time      0.1052
    FORHAR:  cpu time      0.0504: real time      0.0506
    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  =     -1818.46905222 eV

  energy  without entropy=    -1818.46905222  energy(sigma->0) =    -1818.46905222
 
 d Force =-0.5066620E+00[-0.525E+00,-0.489E+00]  d Energy =-0.5057584E+00-0.904E-03
 d Force =-0.1328747E+01[-0.139E+01,-0.127E+01]  d Ewald  =-0.1324867E+01-0.388E-02


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


    POTLOK:  cpu time      0.0764: real time      0.0771


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.754520    0.841311
  FORCE total and by dimension   14.571929    9.391316
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1818.469052  see above
  kinetic energy EKIN   =        30.306677
  kin. lattice  EKIN_LAT=         0.000000  (temperature  784.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.162375 eV

  maximum distance moved by ions :      0.49E-02

 Prediction of Wavefunctions ALPHA= 1.914 BETA=-0.916
    WAVPRE:  cpu time      0.1948: real time      0.2018
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135723.13 KBytes
  max/ min on nodes  :       6993.92       4286.45

    ORTHCH:  cpu time      0.2256: real time      0.2269
     LOOP+:  cpu time      7.8574: real time      7.9243


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


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.1262: real time      2.1424
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.2498: real time      2.2669

 eigenvalue-minimisations  :  1956
 total energy-change (2. order) : 0.5044530E+00  (-0.2952477E-02)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7645349 magnetization 

  free energy =  -0.181796452093E+04  energy without entropy=  -0.181796452093E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.0186: real time      1.0362
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4322: real time      1.4525

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2600654E-02  (-0.2511784E-02)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7657716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5703
  0.5703

  free energy =  -0.181796712158E+04  energy without entropy=  -0.181796712158E+04


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




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


    POTLOK:  cpu time      0.0808: real time      0.0814
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      1.0485: real time      1.0569
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4794: real time      1.4906

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) :-0.3932615E-03  (-0.3562314E-03)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7669623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  0.8078  0.8078

  free energy =  -0.181796751485E+04  energy without entropy=  -0.181796751485E+04


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




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


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      0.8060: real time      0.8122
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1640: real time      1.1727

 eigenvalue-minimisations  :  1124
 total energy-change (2. order) :-0.6487282E-04  (-0.6991324E-04)
 number of electron    1199.9999719 magnetization 
 augmentation part      -31.7669623 magnetization 

  free energy =  -0.181796757972E+04  energy without entropy=  -0.181796757972E+04


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




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


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5819: real time      0.5857
    FORCOR:  cpu time      0.1006: 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  =     -1817.96757972 eV

  energy  without entropy=    -1817.96757972  energy(sigma->0) =    -1817.96757972
 
 d Force =-0.5029181E+00[-0.533E+00,-0.473E+00]  d Energy =-0.5014725E+00-0.145E-02
 d Force =-0.1401127E+01[-0.150E+01,-0.130E+01]  d Ewald  =-0.1396283E+01-0.484E-02


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


    POTLOK:  cpu time      0.0753: real time      0.0757


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.662468    0.833353
  FORCE total and by dimension   14.434097    9.106475
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1817.967580  see above
  kinetic energy EKIN   =        29.802882
  kin. lattice  EKIN_LAT=         0.000000  (temperature  771.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.164697 eV

  maximum distance moved by ions :      0.48E-02

 Prediction of Wavefunctions ALPHA= 1.859 BETA=-0.862
    WAVPRE:  cpu time      0.1854: real time      0.2405
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135724.27 KBytes
  max/ min on nodes  :       6992.02       4287.99

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      7.6582: real time      7.8051


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


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.0223: real time      2.0378
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1461: real time      2.1626

 eigenvalue-minimisations  :  1908
 total energy-change (2. order) : 0.5321358E+00  (-0.1946102E-02)
 number of electron    1199.9999716 magnetization 
 augmentation part      -31.7779129 magnetization 

  free energy =  -0.181743537909E+04  energy without entropy=  -0.181743537909E+04


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




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


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2302: real time      0.2319
  RMM-DIIS:  cpu time      1.0222: real time      1.0299
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4340: real time      1.4446

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2333598E-02  (-0.2387609E-02)
 number of electron    1199.9999716 magnetization 
 augmentation part      -31.7791479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8487
  0.8487

  free energy =  -0.181743771269E+04  energy without entropy=  -0.181743771269E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      1.0393: real time      1.0525
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4481: real time      1.4640

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.3228651E-03  (-0.3022139E-03)
 number of electron    1199.9999716 magnetization 
 augmentation part      -31.7800778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0905
  1.0905  1.0905

  free energy =  -0.181743803555E+04  energy without entropy=  -0.181743803555E+04


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




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


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2302: real time      0.2325
  RMM-DIIS:  cpu time      0.8131: real time      0.8192
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1714: real time      1.1807

 eigenvalue-minimisations  :  1126
 total energy-change (2. order) :-0.5867689E-04  (-0.6350211E-04)
 number of electron    1199.9999716 magnetization 
 augmentation part      -31.7800778 magnetization 

  free energy =  -0.181743809423E+04  energy without entropy=  -0.181743809423E+04


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




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


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5839: real time      0.5873
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1817.43809423 eV

  energy  without entropy=    -1817.43809423  energy(sigma->0) =    -1817.43809423
 
 d Force =-0.5311594E+00[-0.574E+00,-0.488E+00]  d Energy =-0.5294855E+00-0.167E-02
 d Force =-0.1589344E+01[-0.174E+01,-0.144E+01]  d Ewald  =-0.1584185E+01-0.516E-02


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


    POTLOK:  cpu time      0.1130: real time      0.1267


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.605880    0.834585
  FORCE total and by dimension   14.455430    8.714725
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1817.438094  see above
  kinetic energy EKIN   =        29.270980
  kin. lattice  EKIN_LAT=         0.000000  (temperature  757.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.167114 eV

  maximum distance moved by ions :      0.48E-02

 Prediction of Wavefunctions ALPHA= 1.817 BETA=-0.822
    WAVPRE:  cpu time      0.1967: real time      0.2034
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135725.95 KBytes
  max/ min on nodes  :       6991.92       4288.27

    ORTHCH:  cpu time      0.2365: real time      0.2381
     LOOP+:  cpu time      7.5961: real time      7.6774


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


    POTLOK:  cpu time      0.0588: real time      0.0595
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.0897: real time      2.1054
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0783: real time      0.0787
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2437: real time      2.2606

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.5920990E+00  (-0.2476375E-02)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7932574 magnetization 

  free energy =  -0.181684593652E+04  energy without entropy=  -0.181684593652E+04


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




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


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3097: real time      0.3116
  RMM-DIIS:  cpu time      1.0230: real time      1.0304
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5148: real time      1.5252

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2647741E-02  (-0.2634634E-02)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7946285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  0.7859

  free energy =  -0.181684858426E+04  energy without entropy=  -0.181684858426E+04


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




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


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.0614: real time      1.0700
    ORTHCH:  cpu time      0.0572: real time      0.0588
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4702: real time      1.4827

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3110672E-03  (-0.3083629E-03)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7955572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9015
  0.9015  0.9015

  free energy =  -0.181684889533E+04  energy without entropy=  -0.181684889533E+04


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




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


    POTLOK:  cpu time      0.0645: real time      0.0935
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.8286: real time      0.8347
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1899: real time      1.2269

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) :-0.5227554E-04  (-0.6688500E-04)
 number of electron    1199.9999718 magnetization 
 augmentation part      -31.7955572 magnetization 

  free energy =  -0.181684894760E+04  energy without entropy=  -0.181684894760E+04


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




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


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6164: real time      0.6215
    FORCOR:  cpu time      0.1018: 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  =     -1816.84894760 eV

  energy  without entropy=    -1816.84894760  energy(sigma->0) =    -1816.84894760
 
 d Force =-0.5906274E+00[-0.646E+00,-0.536E+00]  d Energy =-0.5891466E+00-0.148E-02
 d Force =-0.1894907E+01[-0.209E+01,-0.170E+01]  d Ewald  =-0.1890000E+01-0.491E-02


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


    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    11.790156    0.861743
  FORCE total and by dimension   14.925819    8.385442
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1816.848948  see above
  kinetic energy EKIN   =        28.680064
  kin. lattice  EKIN_LAT=         0.000000  (temperature  742.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.168884 eV

  maximum distance moved by ions :      0.47E-02

 Prediction of Wavefunctions ALPHA= 1.802 BETA=-0.808
    WAVPRE:  cpu time      0.1937: real time      0.1997
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135719.02 KBytes
  max/ min on nodes  :       6991.05       4290.25

    ORTHCH:  cpu time      0.2228: real time      0.2243
     LOOP+:  cpu time      7.7954: real time      7.8911


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


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.0839: real time      2.0995
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.2079: real time      2.2244

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.6751491E+00  (-0.2023371E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8106125 magnetization 

  free energy =  -0.181617374619E+04  energy without entropy=  -0.181617374619E+04


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




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


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0250: real time      1.0323
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4371: real time      1.4470

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.2480724E-02  (-0.2440588E-02)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8115950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6470
  0.6470

  free energy =  -0.181617622692E+04  energy without entropy=  -0.181617622692E+04


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




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


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      1.0143: real time      1.0221
    ORTHCH:  cpu time      0.0509: real time      0.0583
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0623: real time      0.0625
    MIXING:  cpu time      0.0066: real time      0.0066
    --------------------------------------------
      LOOP:  cpu time      1.4342: real time      1.4520

 eigenvalue-minimisations  :  1461
 total energy-change (2. order) :-0.2643241E-03  (-0.2602562E-03)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8122579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8284
  0.8284  0.8284

  free energy =  -0.181617649124E+04  energy without entropy=  -0.181617649124E+04


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




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


    POTLOK:  cpu time      0.1136: real time      0.1143
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.8190: real time      0.8249
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2327: real time      1.2410

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) :-0.5605296E-04  (-0.6264713E-04)
 number of electron    1199.9999721 magnetization 
 augmentation part      -31.8122579 magnetization 

  free energy =  -0.181617654729E+04  energy without entropy=  -0.181617654729E+04


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




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


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5844: real time      0.5877
    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  =     -1816.17654729 eV

  energy  without entropy=    -1816.17654729  energy(sigma->0) =    -1816.17654729
 
 d Force =-0.6736672E+00[-0.738E+00,-0.609E+00]  d Energy =-0.6724003E+00-0.127E-02
 d Force =-0.2299815E+01[-0.253E+01,-0.207E+01]  d Ewald  =-0.2295538E+01-0.428E-02


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


    POTLOK:  cpu time      0.0759: real time      0.0762


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.358868    0.923962
  FORCE total and by dimension   16.003499    9.050749
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1816.176547  see above
  kinetic energy EKIN   =        28.006723
  kin. lattice  EKIN_LAT=         0.000000  (temperature  724.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.169825 eV

  maximum distance moved by ions :      0.46E-02

 Prediction of Wavefunctions ALPHA= 1.839 BETA=-0.846
    WAVPRE:  cpu time      0.1922: real time      0.1982
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135723.47 KBytes
  max/ min on nodes  :       6990.66       4291.39

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      7.6552: real time      7.7235


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


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.0977: real time      2.1229
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2215: real time      2.2477

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.7699221E+00  (-0.1929738E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8284818 magnetization 

  free energy =  -0.181540656911E+04  energy without entropy=  -0.181540656911E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0233: real time      1.0309
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4336: real time      1.4438

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.2282023E-02  (-0.2304964E-02)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8302217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6724
  0.6724

  free energy =  -0.181540885114E+04  energy without entropy=  -0.181540885113E+04


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




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


    POTLOK:  cpu time      0.0610: real time      0.0624
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0441: real time      1.0518
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4569: real time      1.4681

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.2586652E-03  (-0.2624149E-03)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8311708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9711
  0.9711  0.9711

  free energy =  -0.181540910980E+04  energy without entropy=  -0.181540910980E+04


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




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


    POTLOK:  cpu time      0.0813: real time      0.0819
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      0.8199: real time      0.8257
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1993: real time      1.2078

 eigenvalue-minimisations  :  1142
 total energy-change (2. order) :-0.4600920E-04  (-0.5976636E-04)
 number of electron    1199.9999723 magnetization 
 augmentation part      -31.8311708 magnetization 

  free energy =  -0.181540915581E+04  energy without entropy=  -0.181540915581E+04


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




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


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5836: real time      0.5871
    FORCOR:  cpu time      0.1022: 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  =     -1815.40915581 eV

  energy  without entropy=    -1815.40915581  energy(sigma->0) =    -1815.40915581
 
 d Force =-0.7684270E+00[-0.838E+00,-0.699E+00]  d Energy =-0.7673915E+00-0.104E-02
 d Force =-0.2773622E+01[-0.302E+01,-0.252E+01]  d Ewald  =-0.2770174E+01-0.345E-02


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


    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    13.359248    1.021705
  FORCE total and by dimension   17.696452   10.258525
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1815.409156  see above
  kinetic energy EKIN   =        27.239274
  kin. lattice  EKIN_LAT=         0.000000  (temperature  704.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.169882 eV

  maximum distance moved by ions :      0.45E-02

 Prediction of Wavefunctions ALPHA= 1.944 BETA=-0.952
    WAVPRE:  cpu time      0.1948: real time      0.2014
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135722.68 KBytes
  max/ min on nodes  :       6989.69       4293.70

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      7.6580: real time      7.7313


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


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.2098: real time      2.2270
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.3339: real time      2.3519

 eigenvalue-minimisations  :  2136
 total energy-change (2. order) : 0.8627376E+00  (-0.1893951E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.8484236 magnetization 

  free energy =  -0.181454637222E+04  energy without entropy=  -0.181454637218E+04


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




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


    POTLOK:  cpu time      0.0586: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.0205: real time      1.0286
    ORTHCH:  cpu time      0.0566: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4283: real time      1.4401

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.2212737E-02  (-0.2230402E-02)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.8500849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7163
  0.7163

  free energy =  -0.181454858496E+04  energy without entropy=  -0.181454858490E+04


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




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


    POTLOK:  cpu time      0.0849: real time      0.0855
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2272: real time      0.2289
  RMM-DIIS:  cpu time      1.0476: real time      1.0559
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4803: real time      1.4916

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.2623106E-03  (-0.2639317E-03)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.8507035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9847
  0.9847  0.9847

  free energy =  -0.181454884727E+04  energy without entropy=  -0.181454884721E+04


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




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


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.8392: real time      0.8456
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1973: real time      1.2061

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.5227076E-04  (-0.6125144E-04)
 number of electron    1199.9999722 magnetization 
 augmentation part      -31.8507035 magnetization 

  free energy =  -0.181454889954E+04  energy without entropy=  -0.181454889948E+04


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




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


    CHARGE:  cpu time      0.0686: real time      0.0689
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5813: real time      0.5852
    FORCOR:  cpu time      0.1009: real time      0.1014
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1814.54889954 eV

  energy  without entropy=    -1814.54889948  energy(sigma->0) =    -1814.54889951
 
 d Force =-0.8611374E+00[-0.931E+00,-0.791E+00]  d Energy =-0.8602563E+00-0.881E-03
 d Force =-0.3280474E+01[-0.354E+01,-0.302E+01]  d Ewald  =-0.3277918E+01-0.256E-02


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


    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    14.751152    1.149584
  FORCE total and by dimension   19.911385   11.639272
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1814.548900  see above
  kinetic energy EKIN   =        26.379731
  kin. lattice  EKIN_LAT=         0.000000  (temperature  682.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.169168 eV

  maximum distance moved by ions :      0.44E-02

 Prediction of Wavefunctions ALPHA= 2.057 BETA=-1.063
    WAVPRE:  cpu time      0.1937: real time      0.2019
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135724.72 KBytes
  max/ min on nodes  :       6989.10       4294.55

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      7.7979: real time      7.8673


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


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.3562: real time      2.3737
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.4786: real time      2.4971

 eigenvalue-minimisations  :  2148
 total energy-change (2. order) : 0.9403551E+00  (-0.2108808E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.8687473 magnetization 

  free energy =  -0.181360849217E+04  energy without entropy=  -0.181360849210E+04


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




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


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.0742: real time      1.0825
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4806: real time      1.4917

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.2534811E-02  (-0.2508488E-02)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.8695540 magnetization 

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

  free energy =  -0.181361102698E+04  energy without entropy=  -0.181361102689E+04


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




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


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0122
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.0831: real time      1.0920
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4909: real time      1.5027

 eigenvalue-minimisations  :  1578
 total energy-change (2. order) :-0.3422583E-03  (-0.3392177E-03)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.8698873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0195
  1.0195  1.0195

  free energy =  -0.181361136924E+04  energy without entropy=  -0.181361136915E+04


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




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


    POTLOK:  cpu time      0.0713: real time      0.0724
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2272: real time      0.2288
  RMM-DIIS:  cpu time      0.8263: real time      0.8322
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1927: real time      1.2014

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.6342662E-04  (-0.6559831E-04)
 number of electron    1199.9999726 magnetization 
 augmentation part      -31.8698873 magnetization 

  free energy =  -0.181361143266E+04  energy without entropy=  -0.181361143258E+04


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




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


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6214: real time      0.6254
    FORCOR:  cpu time      0.1169: real time      0.1173
    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  =     -1813.61143266 eV

  energy  without entropy=    -1813.61143258  energy(sigma->0) =    -1813.61143262
 
 d Force =-0.9379797E+00[-0.100E+01,-0.872E+00]  d Energy =-0.9374669E+00-0.513E-03
 d Force =-0.3784838E+01[-0.405E+01,-0.352E+01]  d Ewald  =-0.3783141E+01-0.170E-02


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


    POTLOK:  cpu time      0.0762: real time      0.0766


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    16.453513    1.299472
  FORCE total and by dimension   22.507523   13.117948
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1813.611433  see above
  kinetic energy EKIN   =        25.443891
  kin. lattice  EKIN_LAT=         0.000000  (temperature  658.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.167542 eV

  maximum distance moved by ions :      0.43E-02

 Prediction of Wavefunctions ALPHA= 2.112 BETA=-1.115
    WAVPRE:  cpu time      0.1925: real time      0.1983
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135728.83 KBytes
  max/ min on nodes  :       6988.49       4296.09

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.0390: real time      8.1044


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


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.2881: real time      2.3048
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.4127: real time      2.4302

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) : 0.9886085E+00  (-0.2917013E-02)
 number of electron    1199.9999731 magnetization 
 augmentation part      -31.8871853 magnetization 

  free energy =  -0.181262276077E+04  energy without entropy=  -0.181262276074E+04


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




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


    POTLOK:  cpu time      0.0936: real time      0.0942
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2839: real time      0.2857
  RMM-DIIS:  cpu time      1.0456: real time      1.0564
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5466: real time      1.5604

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2612951E-02  (-0.2656470E-02)
 number of electron    1199.9999731 magnetization 
 augmentation part      -31.8872481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7282
  0.7282

  free energy =  -0.181262537372E+04  energy without entropy=  -0.181262537369E+04


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




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


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2340: real time      0.2358
  RMM-DIIS:  cpu time      1.0680: real time      1.0760
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4828: real time      1.4937

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3580220E-03  (-0.3564679E-03)
 number of electron    1199.9999731 magnetization 
 augmentation part      -31.8874241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0125
  1.0125  1.0125

  free energy =  -0.181262573174E+04  energy without entropy=  -0.181262573172E+04


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




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


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      0.8440: real time      0.8503
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2014: real time      1.2100

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) :-0.5978012E-04  (-0.6978065E-04)
 number of electron    1199.9999731 magnetization 
 augmentation part      -31.8874241 magnetization 

  free energy =  -0.181262579152E+04  energy without entropy=  -0.181262579150E+04


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




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


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5816: real time      0.5853
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1812.62579152 eV

  energy  without entropy=    -1812.62579150  energy(sigma->0) =    -1812.62579151
 
 d Force =-0.9856006E+00[-0.104E+01,-0.928E+00]  d Energy =-0.9856411E+00 0.406E-04
 d Force =-0.4255372E+01[-0.452E+01,-0.399E+01]  d Ewald  =-0.4254441E+01-0.930E-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    18.335074    1.460461
  FORCE total and by dimension   25.295934   14.597829
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1812.625792  see above
  kinetic energy EKIN   =        24.460846
  kin. lattice  EKIN_LAT=         0.000000  (temperature  632.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.164946 eV

  maximum distance moved by ions :      0.42E-02

 Prediction of Wavefunctions ALPHA= 2.117 BETA=-1.119
    WAVPRE:  cpu time      0.1902: real time      0.1998
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135726.95 KBytes
  max/ min on nodes  :       6986.87       4297.20

    ORTHCH:  cpu time      0.2269: real time      0.2285
     LOOP+:  cpu time      7.9880: real time      8.0593


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


    POTLOK:  cpu time      0.0610: real time      0.0617
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.2994: real time      2.3259
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.4248: real time      2.4522

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.9959110E+00  (-0.2125975E-02)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.9034657 magnetization 

  free energy =  -0.181162982077E+04  energy without entropy=  -0.181162982077E+04


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




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


    POTLOK:  cpu time      0.0956: real time      0.0962
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      1.0240: real time      1.0313
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4679: real time      1.4778

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.2284601E-02  (-0.2313220E-02)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.9026362 magnetization 

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

  free energy =  -0.181163210537E+04  energy without entropy=  -0.181163210537E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      1.0595: real time      1.0674
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4667: real time      1.4773

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3197613E-03  (-0.3192598E-03)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.9026620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9277
  0.9277  0.9277

  free energy =  -0.181163242513E+04  energy without entropy=  -0.181163242513E+04


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




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


    POTLOK:  cpu time      0.0689: real time      0.0731
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      0.8177: real time      0.8232
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1820: real time      1.1935

 eigenvalue-minimisations  :  1125
 total energy-change (2. order) :-0.5507332E-04  (-0.6270020E-04)
 number of electron    1199.9999734 magnetization 
 augmentation part      -31.9026620 magnetization 

  free energy =  -0.181163248020E+04  energy without entropy=  -0.181163248020E+04


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




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


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5830: real time      0.5864
    FORCOR:  cpu time      0.1008: 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  =     -1811.63248020 eV

  energy  without entropy=    -1811.63248020  energy(sigma->0) =    -1811.63248020
 
 d Force =-0.9929120E+00[-0.104E+01,-0.947E+00]  d Energy =-0.9933113E+00 0.399E-03
 d Force =-0.4667249E+01[-0.492E+01,-0.442E+01]  d Ewald  =-0.4666958E+01-0.292E-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    20.257398    1.621005
  FORCE total and by dimension   28.076636   15.971566
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1811.632480  see above
  kinetic energy EKIN   =        23.470729
  kin. lattice  EKIN_LAT=         0.000000  (temperature  607.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.161752 eV

  maximum distance moved by ions :      0.40E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   706.518
 mean temperature <T/S>/<1/S>  :   706.518

 Prediction of Wavefunctions ALPHA= 2.104 BETA=-1.105
    WAVPRE:  cpu time      0.1948: real time      0.2074
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135731.49 KBytes
  max/ min on nodes  :       6985.83       4299.22

    ORTHCH:  cpu time      0.2232: real time      0.2246
     LOOP+:  cpu time      7.8846: real time      7.9658


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


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.2595: real time      2.2763
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.3829: real time      2.4005

 eigenvalue-minimisations  :  2196
 total energy-change (2. order) : 0.9558093E+00  (-0.1909961E-02)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9162194 magnetization 

  free energy =  -0.181067661587E+04  energy without entropy=  -0.181067661587E+04


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




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


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2298: real time      0.2319
  RMM-DIIS:  cpu time      1.0159: real time      1.0230
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4247: real time      1.4352

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.2124711E-02  (-0.2165430E-02)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9149301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6983
  0.6983

  free energy =  -0.181067874058E+04  energy without entropy=  -0.181067874058E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2562: real time      0.2578
  RMM-DIIS:  cpu time      1.1339: real time      1.1421
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5705: real time      1.5814

 eigenvalue-minimisations  :  1606
 total energy-change (2. order) :-0.3672299E-03  (-0.3670734E-03)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9147118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9168
  0.9168  0.9168

  free energy =  -0.181067910781E+04  energy without entropy=  -0.181067910781E+04


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




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


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2281: real time      0.2300
  RMM-DIIS:  cpu time      0.8056: real time      0.8113
    ORTHCH:  cpu time      0.0561: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1613: real time      1.1699

 eigenvalue-minimisations  :  1117
 total energy-change (2. order) :-0.5764336E-04  (-0.6586842E-04)
 number of electron    1199.9999736 magnetization 
 augmentation part      -31.9147118 magnetization 

  free energy =  -0.181067916545E+04  energy without entropy=  -0.181067916545E+04


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




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


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6382: real time      0.6417
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1810.67916545 eV

  energy  without entropy=    -1810.67916545  energy(sigma->0) =    -1810.67916545
 
 d Force =-0.9527884E+00[-0.986E+00,-0.920E+00]  d Energy =-0.9533148E+00 0.526E-03
 d Force =-0.5002508E+01[-0.523E+01,-0.477E+01]  d Ewald  =-0.5002693E+01 0.185E-03


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


    POTLOK:  cpu time      0.0752: real time      0.0759


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    22.058740    1.767933
  FORCE total and by dimension   30.621504   17.131750
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1810.679165  see above
  kinetic energy EKIN   =        22.520709
  kin. lattice  EKIN_LAT=         0.000000  (temperature  582.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158457 eV

  maximum distance moved by ions :      0.39E-02

 Prediction of Wavefunctions ALPHA= 2.085 BETA=-1.085
    WAVPRE:  cpu time      0.1898: real time      0.1973
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135732.55 KBytes
  max/ min on nodes  :       6985.91       4300.95

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      7.9342: real time      7.9998


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


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.5084: real time      2.5276
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.6317: real time      2.6520

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.8662583E+00  (-0.3174790E-02)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9247297 magnetization 

  free energy =  -0.180981284954E+04  energy without entropy=  -0.180981284954E+04


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




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


    POTLOK:  cpu time      0.0604: real time      0.0615
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.1017: real time      1.1100
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5126: real time      1.5242

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1924967E-02  (-0.2008411E-02)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9238205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7308
  0.7308

  free energy =  -0.180981477451E+04  energy without entropy=  -0.180981477451E+04


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




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


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0785: real time      1.0914
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4879: real time      1.5035

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2742108E-03  (-0.2729483E-03)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9236819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9666
  0.9666  0.9666

  free energy =  -0.180981504872E+04  energy without entropy=  -0.180981504872E+04


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




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


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.7994: real time      0.8053
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1566: real time      1.1650

 eigenvalue-minimisations  :  1097
 total energy-change (2. order) :-0.4581925E-04  (-0.5570177E-04)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9236819 magnetization 

  free energy =  -0.180981509454E+04  energy without entropy=  -0.180981509454E+04


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




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


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0386: real time      0.0388
    FORNL :  cpu time      0.5828: real time      0.5862
    FORCOR:  cpu time      0.1010: 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  =     -1809.81509454 eV

  energy  without entropy=    -1809.81509454  energy(sigma->0) =    -1809.81509454
 
 d Force =-0.8637093E+00[-0.883E+00,-0.844E+00]  d Energy =-0.8640709E+00 0.362E-03
 d Force =-0.5251258E+01[-0.546E+01,-0.504E+01]  d Ewald  =-0.5251726E+01 0.468E-03


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


    POTLOK:  cpu time      0.0766: real time      0.0771


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    23.590195    1.888344
  FORCE total and by dimension   32.707074   17.988807
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.815095  see above
  kinetic energy EKIN   =        21.659427
  kin. lattice  EKIN_LAT=         0.000000  (temperature  560.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.155667 eV

  maximum distance moved by ions :      0.38E-02

 Prediction of Wavefunctions ALPHA= 2.064 BETA=-1.064
    WAVPRE:  cpu time      0.1912: real time      0.2020
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135743.29 KBytes
  max/ min on nodes  :       6985.26       4302.27

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.1310: real time      8.2310


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


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8044: real time      2.8254
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9276: real time      2.9495

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.7342102E+00  (-0.1744020E-02)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9302877 magnetization 

  free energy =  -0.180908083857E+04  energy without entropy=  -0.180908083857E+04


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




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


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0209: real time      1.0281
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4318: real time      1.4417

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1745390E-02  (-0.1792060E-02)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9295563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6875
  0.6875

  free energy =  -0.180908258396E+04  energy without entropy=  -0.180908258396E+04


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




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


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.0961: real time      1.1051
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5058: real time      1.5175

 eigenvalue-minimisations  :  1590
 total energy-change (2. order) :-0.3570569E-03  (-0.3526389E-03)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9293591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8860
  0.8860  0.8860

  free energy =  -0.180908294101E+04  energy without entropy=  -0.180908294101E+04


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




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


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2360: real time      0.2476
  RMM-DIIS:  cpu time      0.7409: real time      0.7464
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1049: real time      1.1228

 eigenvalue-minimisations  :  1042
 total energy-change (2. order) :-0.4550699E-04  (-0.5346121E-04)
 number of electron    1199.9999737 magnetization 
 augmentation part      -31.9293591 magnetization 

  free energy =  -0.180908298652E+04  energy without entropy=  -0.180908298652E+04


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




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


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5840: real time      0.5876
    FORCOR:  cpu time      0.1382: real time      0.1389
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1809.08298652 eV

  energy  without entropy=    -1809.08298652  energy(sigma->0) =    -1809.08298652
 
 d Force =-0.7317225E+00[-0.741E+00,-0.722E+00]  d Energy =-0.7321080E+00 0.386E-03
 d Force =-0.5411035E+01[-0.560E+01,-0.522E+01]  d Ewald  =-0.5411589E+01 0.554E-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    24.724258    1.971532
  FORCE total and by dimension   34.147940   18.487169
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1809.082987  see above
  kinetic energy EKIN   =        20.929491
  kin. lattice  EKIN_LAT=         0.000000  (temperature  541.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.153495 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 2.044 BETA=-1.044
    WAVPRE:  cpu time      0.1843: real time      0.2229
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135748.62 KBytes
  max/ min on nodes  :       6983.59       4303.70

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      8.3435: real time      8.4530


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


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7556: real time      2.7778
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8792: real time      2.9023

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5717543E+00  (-0.2430037E-02)
 number of electron    1199.9999742 magnetization 
 augmentation part      -31.9336818 magnetization 

  free energy =  -0.180851118671E+04  energy without entropy=  -0.180851118671E+04


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




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


    POTLOK:  cpu time      0.0870: real time      0.0876
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.0232: real time      1.0309
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4577: real time      1.4681

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1570876E-02  (-0.1659933E-02)
 number of electron    1199.9999742 magnetization 
 augmentation part      -31.9328954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7609
  0.7609

  free energy =  -0.180851275759E+04  energy without entropy=  -0.180851275759E+04


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




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


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.0463: real time      1.0542
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4550: real time      1.4656

 eigenvalue-minimisations  :  1506
 total energy-change (2. order) :-0.2828575E-03  (-0.2747063E-03)
 number of electron    1199.9999742 magnetization 
 augmentation part      -31.9326340 magnetization 

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

  free energy =  -0.180851304044E+04  energy without entropy=  -0.180851304044E+04


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




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


    POTLOK:  cpu time      0.0581: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2285: real time      0.2306
  RMM-DIIS:  cpu time      0.7524: real time      0.7579
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1072: real time      1.1172

 eigenvalue-minimisations  :  1043
 total energy-change (2. order) :-0.4139652E-04  (-0.4956677E-04)
 number of electron    1199.9999742 magnetization 
 augmentation part      -31.9326340 magnetization 

  free energy =  -0.180851308184E+04  energy without entropy=  -0.180851308184E+04


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




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


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0379: real time      0.0380
    FORNL :  cpu time      0.5840: real time      0.5875
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.51308184 eV

  energy  without entropy=    -1808.51308184  energy(sigma->0) =    -1808.51308184
 
 d Force =-0.5699707E+00[-0.574E+00,-0.566E+00]  d Energy =-0.5699047E+00-0.660E-04
 d Force =-0.5485909E+01[-0.566E+01,-0.531E+01]  d Ewald  =-0.5486371E+01 0.463E-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    25.374590    2.009856
  FORCE total and by dimension   34.811726   18.612762
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.513082  see above
  kinetic energy EKIN   =        20.360442
  kin. lattice  EKIN_LAT=         0.000000  (temperature  526.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.152640 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 2.027 BETA=-1.027
    WAVPRE:  cpu time      0.1842: real time      0.2217
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135747.34 KBytes
  max/ min on nodes  :       6984.13       4305.70

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      8.2341: real time      8.3368


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


    POTLOK:  cpu time      0.0589: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8017: real time      2.8228
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9246: real time      2.9469

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3974638E+00  (-0.1590369E-02)
 number of electron    1199.9999743 magnetization 
 augmentation part      -31.9337722 magnetization 

  free energy =  -0.180811557669E+04  energy without entropy=  -0.180811557669E+04


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




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


    POTLOK:  cpu time      0.0813: real time      0.0819
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      1.0903: real time      1.0981
    ORTHCH:  cpu time      0.0592: real time      0.0596
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5233: real time      1.5341

 eigenvalue-minimisations  :  1507
 total energy-change (2. order) :-0.1275626E-02  (-0.1318784E-02)
 number of electron    1199.9999743 magnetization 
 augmentation part      -31.9332242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6771
  0.6771

  free energy =  -0.180811685231E+04  energy without entropy=  -0.180811685231E+04


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




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


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.0082: real time      1.0169
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4180: real time      1.4296

 eigenvalue-minimisations  :  1455
 total energy-change (2. order) :-0.2111572E-03  (-0.2088040E-03)
 number of electron    1199.9999743 magnetization 
 augmentation part      -31.9331218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8658
  0.8658  0.8658

  free energy =  -0.180811706347E+04  energy without entropy=  -0.180811706347E+04


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




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


    POTLOK:  cpu time      0.0886: real time      0.0892
    SETDIJ:  cpu time      0.0183: real time      0.0183
    EDDIAG:  cpu time      0.2349: real time      0.2365
  RMM-DIIS:  cpu time      0.7201: real time      0.7258
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1186: real time      1.1270

 eigenvalue-minimisations  :  1001
 total energy-change (2. order) :-0.3022353E-04  (-0.3714586E-04)
 number of electron    1199.9999743 magnetization 
 augmentation part      -31.9331218 magnetization 

  free energy =  -0.180811709369E+04  energy without entropy=  -0.180811709369E+04


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




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


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5834: real time      0.5870
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.11709369 eV

  energy  without entropy=    -1808.11709369  energy(sigma->0) =    -1808.11709369
 
 d Force =-0.3964398E+00[-0.401E+00,-0.392E+00]  d Energy =-0.3959881E+00-0.452E-03
 d Force =-0.5485044E+01[-0.565E+01,-0.532E+01]  d Ewald  =-0.5485306E+01 0.262E-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    25.488778    1.999339
  FORCE total and by dimension   34.629574   18.374125
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.117094  see above
  kinetic energy EKIN   =        19.963971
  kin. lattice  EKIN_LAT=         0.000000  (temperature  516.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.153123 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.015
    WAVPRE:  cpu time      0.1839: real time      0.2209
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135745.47 KBytes
  max/ min on nodes  :       6983.17       4306.49

    ORTHCH:  cpu time      0.2272: real time      0.2286
     LOOP+:  cpu time      8.3233: real time      8.4234


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


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7158: real time      2.7381
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8397: real time      2.8630

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.2319750E+00  (-0.1037391E-02)
 number of electron    1199.9999746 magnetization 
 augmentation part      -31.9320806 magnetization 

  free energy =  -0.180788508851E+04  energy without entropy=  -0.180788508851E+04


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




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


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2314
  RMM-DIIS:  cpu time      1.0540: real time      1.0614
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4645: real time      1.4747

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) :-0.1212448E-02  (-0.1267148E-02)
 number of electron    1199.9999746 magnetization 
 augmentation part      -31.9320055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6996
  0.6996

  free energy =  -0.180788630096E+04  energy without entropy=  -0.180788630096E+04


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




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


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.0899: real time      1.0975
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4974: real time      1.5075

 eigenvalue-minimisations  :  1540
 total energy-change (2. order) :-0.2493879E-03  (-0.2485276E-03)
 number of electron    1199.9999746 magnetization 
 augmentation part      -31.9320521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9072
  0.9072  0.9072

  free energy =  -0.180788655035E+04  energy without entropy=  -0.180788655035E+04


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




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


    POTLOK:  cpu time      0.0821: real time      0.0826
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2265: real time      0.2282
  RMM-DIIS:  cpu time      0.7192: real time      0.7393
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0957: real time      1.1184

 eigenvalue-minimisations  :  1011
 total energy-change (2. order) :-0.3059379E-04  (-0.3798905E-04)
 number of electron    1199.9999746 magnetization 
 augmentation part      -31.9320521 magnetization 

  free energy =  -0.180788658094E+04  energy without entropy=  -0.180788658094E+04


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




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


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5826: real time      0.5866
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0009: real time      0.0009
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.88658094 eV

  energy  without entropy=    -1807.88658094  energy(sigma->0) =    -1807.88658094
 
 d Force =-0.2313199E+00[-0.244E+00,-0.219E+00]  d Energy =-0.2305128E+00-0.807E-03
 d Force =-0.5419125E+01[-0.558E+01,-0.526E+01]  d Ewald  =-0.5419146E+01 0.208E-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    25.073710    1.940925
  FORCE total and by dimension   33.617806   17.823844
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.886581  see above
  kinetic energy EKIN   =        19.731755
  kin. lattice  EKIN_LAT=         0.000000  (temperature  510.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.154826 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.008
    WAVPRE:  cpu time      0.1826: real time      0.2417
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135744.15 KBytes
  max/ min on nodes  :       6980.82       4308.66

    ORTHCH:  cpu time      0.2212: real time      0.2271
     LOOP+:  cpu time      8.2309: real time      8.3720


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


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7381: real time      2.7685
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8625: real time      2.8938

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.9246882E-01  (-0.1240883E-02)
 number of electron    1199.9999749 magnetization 
 augmentation part      -31.9292904 magnetization 

  free energy =  -0.180779408153E+04  energy without entropy=  -0.180779408153E+04


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




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


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.0211: real time      1.0287
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4331: real time      1.4435

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.1142078E-02  (-0.1201083E-02)
 number of electron    1199.9999749 magnetization 
 augmentation part      -31.9292015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6736
  0.6736

  free energy =  -0.180779522361E+04  energy without entropy=  -0.180779522361E+04


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2287: real time      0.2304
  RMM-DIIS:  cpu time      1.0562: real time      1.0661
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4659: real time      1.4786

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.2145693E-03  (-0.2155028E-03)
 number of electron    1199.9999749 magnetization 
 augmentation part      -31.9292241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9185
  0.9185  0.9185

  free energy =  -0.180779543818E+04  energy without entropy=  -0.180779543818E+04


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0848
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2268: real time      0.2283
  RMM-DIIS:  cpu time      0.7363: real time      0.7414
    ORTHCH:  cpu time      0.0562: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1151: real time      1.1231

 eigenvalue-minimisations  :   998
 total energy-change (2. order) :-0.2331049E-04  (-0.3322372E-04)
 number of electron    1199.9999749 magnetization 
 augmentation part      -31.9292241 magnetization 

  free energy =  -0.180779546149E+04  energy without entropy=  -0.180779546149E+04


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




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


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5848: real time      0.5883
    FORCOR:  cpu time      0.0992: real time      0.0996
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.79546149 eV

  energy  without entropy=    -1807.79546149  energy(sigma->0) =    -1807.79546149
 
 d Force =-0.9233155E-01[-0.116E+00,-0.684E-01]  d Energy =-0.9111945E-01-0.121E-02
 d Force =-0.5297948E+01[-0.546E+01,-0.514E+01]  d Ewald  =-0.5297766E+01-0.181E-03


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


    POTLOK:  cpu time      0.0757: real time      0.0760


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    24.179912    1.840886
  FORCE total and by dimension   31.885086   17.024966
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.795461  see above
  kinetic energy EKIN   =        19.637926
  kin. lattice  EKIN_LAT=         0.000000  (temperature  508.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.157536 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.011
    WAVPRE:  cpu time      0.1837: real time      0.2218
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135747.23 KBytes
  max/ min on nodes  :       6980.41       4308.69

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      8.2095: real time      8.3196


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6578: real time      2.6791
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.7804: real time      2.8027

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.8315212E-02  (-0.2029265E-02)
 number of electron    1199.9999751 magnetization 
 augmentation part      -31.9257149 magnetization 

  free energy =  -0.180780375339E+04  energy without entropy=  -0.180780375339E+04


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0233: real time      1.0312
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4344: real time      1.4451

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1237472E-02  (-0.1306390E-02)
 number of electron    1199.9999751 magnetization 
 augmentation part      -31.9257340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7289
  0.7289

  free energy =  -0.180780499086E+04  energy without entropy=  -0.180780499086E+04


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.0165: real time      1.0248
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4260: real time      1.4370

 eigenvalue-minimisations  :  1470
 total energy-change (2. order) :-0.2092328E-03  (-0.2083097E-03)
 number of electron    1199.9999751 magnetization 
 augmentation part      -31.9256958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9321
  0.9321  0.9321

  free energy =  -0.180780520009E+04  energy without entropy=  -0.180780520009E+04


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2547: real time      0.2564
  RMM-DIIS:  cpu time      0.7621: real time      0.7681
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1443: real time      1.1530

 eigenvalue-minimisations  :  1011
 total energy-change (2. order) :-0.2645790E-04  (-0.3555543E-04)
 number of electron    1199.9999751 magnetization 
 augmentation part      -31.9256958 magnetization 

  free energy =  -0.180780522655E+04  energy without entropy=  -0.180780522655E+04


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




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


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5815: real time      0.5851
    FORCOR:  cpu time      0.0999: real time      0.1004
    FORHAR:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.80522655 eV

  energy  without entropy=    -1807.80522655  energy(sigma->0) =    -1807.80522655
 
 d Force = 0.8616477E-02[-0.297E-01, 0.469E-01]  d Energy = 0.9765064E-02-0.115E-02
 d Force =-0.5127258E+01[-0.529E+01,-0.497E+01]  d Ewald  =-0.5126973E+01-0.285E-03


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


    POTLOK:  cpu time      0.0754: real time      0.0758


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    22.907278    1.710672
  FORCE total and by dimension   29.629715   16.058153
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.805227  see above
  kinetic energy EKIN   =        19.644814
  kin. lattice  EKIN_LAT=         0.000000  (temperature  508.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160412 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.021 BETA=-1.024
    WAVPRE:  cpu time      0.1827: real time      0.2256
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135743.77 KBytes
  max/ min on nodes  :       6978.81       4310.04

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.1140: real time      8.2201


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7994: real time      2.8209
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9240: real time      2.9464

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) :-0.6745761E-01  (-0.2049196E-02)
 number of electron    1199.9999755 magnetization 
 augmentation part      -31.9213918 magnetization 

  free energy =  -0.180787265770E+04  energy without entropy=  -0.180787265770E+04


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0552: real time      0.0554
    EDDIAG:  cpu time      0.2426: real time      0.2441
  RMM-DIIS:  cpu time      1.0159: real time      1.0238
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4811: real time      1.4918

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.1273107E-02  (-0.1326252E-02)
 number of electron    1199.9999755 magnetization 
 augmentation part      -31.9211966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6812
  0.6812

  free energy =  -0.180787393081E+04  energy without entropy=  -0.180787393081E+04


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2310
  RMM-DIIS:  cpu time      1.0922: real time      1.1012
    ORTHCH:  cpu time      0.0618: real time      0.0622
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5099: real time      1.5226

 eigenvalue-minimisations  :  1479
 total energy-change (2. order) :-0.2055842E-03  (-0.2086035E-03)
 number of electron    1199.9999755 magnetization 
 augmentation part      -31.9211399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8946
  0.8946  0.8946

  free energy =  -0.180787413640E+04  energy without entropy=  -0.180787413640E+04


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0612
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2340: real time      0.2356
  RMM-DIIS:  cpu time      0.7561: real time      0.7634
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1190: real time      1.1289

 eigenvalue-minimisations  :  1017
 total energy-change (2. order) :-0.2623887E-04  (-0.3648916E-04)
 number of electron    1199.9999755 magnetization 
 augmentation part      -31.9211399 magnetization 

  free energy =  -0.180787416263E+04  energy without entropy=  -0.180787416263E+04


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




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


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5818: real time      0.5855
    FORCOR:  cpu time      0.1023: real time      0.1028
    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  =     -1807.87416263 eV

  energy  without entropy=    -1807.87416263  energy(sigma->0) =    -1807.87416263
 
 d Force = 0.6799823E-01[ 0.164E-01, 0.120E+00]  d Energy = 0.6893608E-01-0.938E-03
 d Force =-0.4908947E+01[-0.507E+01,-0.475E+01]  d Ewald  =-0.4908675E+01-0.272E-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    21.371343    1.565966
  FORCE total and by dimension   27.123326   14.997125
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.874163  see above
  kinetic energy EKIN   =        19.711237
  kin. lattice  EKIN_LAT=         0.000000  (temperature  510.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.162926 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.040 BETA=-1.043
    WAVPRE:  cpu time      0.1940: real time      0.2004
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135752.98 KBytes
  max/ min on nodes  :       6977.18       4312.24

    ORTHCH:  cpu time      0.2230: real time      0.2245
     LOOP+:  cpu time      8.3791: real time      8.4717


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.4264: real time      2.4450
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.5504: real time      2.5700

 eigenvalue-minimisations  :  2388
 total energy-change (2. order) :-0.8929436E-01  (-0.1995018E-02)
 number of electron    1199.9999759 magnetization 
 augmentation part      -31.9169734 magnetization 

  free energy =  -0.180796343075E+04  energy without entropy=  -0.180796343075E+04


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.0808: real time      1.0896
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4918: real time      1.5032

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.1402056E-02  (-0.1466611E-02)
 number of electron    1199.9999759 magnetization 
 augmentation part      -31.9166316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7418
  0.7418

  free energy =  -0.180796483281E+04  energy without entropy=  -0.180796483281E+04


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.0735: real time      1.0820
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4821: real time      1.4933

 eigenvalue-minimisations  :  1558
 total energy-change (2. order) :-0.2843245E-03  (-0.2771303E-03)
 number of electron    1199.9999759 magnetization 
 augmentation part      -31.9164810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9464
  0.9464  0.9464

  free energy =  -0.180796511713E+04  energy without entropy=  -0.180796511713E+04


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      0.7498: real time      0.7552
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1079: real time      1.1158

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.3499512E-04  (-0.4184900E-04)
 number of electron    1199.9999759 magnetization 
 augmentation part      -31.9164810 magnetization 

  free energy =  -0.180796515213E+04  energy without entropy=  -0.180796515213E+04


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




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


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5832: real time      0.5866
    FORCOR:  cpu time      0.1008: real time      0.1105
    FORHAR:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.96515213 eV

  energy  without entropy=    -1807.96515213  energy(sigma->0) =    -1807.96515213
 
 d Force = 0.9056313E-01[ 0.281E-01, 0.153E+00]  d Energy = 0.9098949E-01-0.426E-03
 d Force =-0.4642206E+01[-0.481E+01,-0.448E+01]  d Ewald  =-0.4642040E+01-0.166E-03


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


    POTLOK:  cpu time      0.0756: real time      0.0760


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    19.727948    1.425321
  FORCE total and by dimension   24.687291   13.920899
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.965152  see above
  kinetic energy EKIN   =        19.800654
  kin. lattice  EKIN_LAT=         0.000000  (temperature  512.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.164498 eV

  maximum distance moved by ions :      0.32E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   527.725
 mean temperature <T/S>/<1/S>  :   527.725

 Prediction of Wavefunctions ALPHA= 2.057 BETA=-1.061
    WAVPRE:  cpu time      0.1931: real time      0.2264
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135757.20 KBytes
  max/ min on nodes  :       6976.23       4312.26

    ORTHCH:  cpu time      0.2220: real time      0.2235
     LOOP+:  cpu time      7.9817: real time      8.0857


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.5407: real time      2.5603
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.6639: real time      2.6845

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.8593582E-01  (-0.2239349E-02)
 number of electron    1199.9999760 magnetization 
 augmentation part      -31.9116719 magnetization 

  free energy =  -0.180805105295E+04  energy without entropy=  -0.180805105295E+04


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0615
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.0187: real time      1.0261
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4317: real time      1.4425

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.1426522E-02  (-0.1483789E-02)
 number of electron    1199.9999760 magnetization 
 augmentation part      -31.9114963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  0.7653

  free energy =  -0.180805247947E+04  energy without entropy=  -0.180805247947E+04


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0457: real time      1.0537
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4546: real time      1.4654

 eigenvalue-minimisations  :  1492
 total energy-change (2. order) :-0.2500597E-03  (-0.2407831E-03)
 number of electron    1199.9999760 magnetization 
 augmentation part      -31.9114560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9124
  0.9124  0.9124

  free energy =  -0.180805272953E+04  energy without entropy=  -0.180805272953E+04


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0841
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      0.7295: real time      0.7349
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1088: real time      1.1167

 eigenvalue-minimisations  :  1022
 total energy-change (2. order) :-0.3640003E-04  (-0.4137044E-04)
 number of electron    1199.9999760 magnetization 
 augmentation part      -31.9114560 magnetization 

  free energy =  -0.180805276593E+04  energy without entropy=  -0.180805276593E+04


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




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


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5835: real time      0.5870
    FORCOR:  cpu time      0.1017: real time      0.1021
    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  =     -1808.05276593 eV

  energy  without entropy=    -1808.05276593  energy(sigma->0) =    -1808.05276593
 
 d Force = 0.8774002E-01[ 0.199E-01, 0.156E+00]  d Energy = 0.8761380E-01 0.126E-03
 d Force =-0.4327236E+01[-0.450E+01,-0.416E+01]  d Ewald  =-0.4327212E+01-0.241E-04


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


    POTLOK:  cpu time      0.0755: real time      0.0761


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    18.066292    1.303740
  FORCE total and by dimension   22.581446   12.861838
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.052766  see above
  kinetic energy EKIN   =        19.887733
  kin. lattice  EKIN_LAT=         0.000000  (temperature  514.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.165033 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.064 BETA=-1.069
    WAVPRE:  cpu time      0.1914: real time      0.1986
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135756.62 KBytes
  max/ min on nodes  :       6975.28       4311.65

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.0018: real time      8.0685


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time      2.4480: real time      2.4687
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0500: real time      0.0504
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      2.5728: real time      2.5946

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) :-0.7043280E-01  (-0.1912656E-02)
 number of electron    1199.9999764 magnetization 
 augmentation part      -31.9059240 magnetization 

  free energy =  -0.180812316234E+04  energy without entropy=  -0.180812316234E+04


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2309: real time      0.2326
  RMM-DIIS:  cpu time      1.0589: real time      1.0669
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4696: real time      1.4804

 eigenvalue-minimisations  :  1508
 total energy-change (2. order) :-0.1389151E-02  (-0.1424468E-02)
 number of electron    1199.9999764 magnetization 
 augmentation part      -31.9063674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7255
  0.7255

  free energy =  -0.180812455149E+04  energy without entropy=  -0.180812455149E+04


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2314: real time      0.2330
  RMM-DIIS:  cpu time      1.0462: real time      1.0569
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4583: real time      1.4717

 eigenvalue-minimisations  :  1506
 total energy-change (2. order) :-0.2399111E-03  (-0.2401309E-03)
 number of electron    1199.9999764 magnetization 
 augmentation part      -31.9067051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8477
  0.8477  0.8477

  free energy =  -0.180812479140E+04  energy without entropy=  -0.180812479140E+04


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0804
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2892: real time      0.2908
  RMM-DIIS:  cpu time      0.8034: real time      0.8090
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2405: real time      1.2485

 eigenvalue-minimisations  :  1041
 total energy-change (2. order) :-0.3536008E-04  (-0.4085263E-04)
 number of electron    1199.9999764 magnetization 
 augmentation part      -31.9067051 magnetization 

  free energy =  -0.180812482676E+04  energy without entropy=  -0.180812482676E+04


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




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


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5843: real time      0.5877
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.12482676 eV

  energy  without entropy=    -1808.12482676  energy(sigma->0) =    -1808.12482676
 
 d Force = 0.7266012E-01[ 0.321E-02, 0.142E+00]  d Energy = 0.7206083E-01 0.599E-03
 d Force =-0.3970503E+01[-0.415E+01,-0.379E+01]  d Ewald  =-0.3970610E+01 0.107E-03


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


    POTLOK:  cpu time      0.0758: real time      0.0763


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    16.486970    1.211222
  FORCE total and by dimension   20.978975   11.872399
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.124827  see above
  kinetic energy EKIN   =        19.960067
  kin. lattice  EKIN_LAT=         0.000000  (temperature  516.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.164760 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.058 BETA=-1.062
    WAVPRE:  cpu time      0.1830: real time      0.2261
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135760.00 KBytes
  max/ min on nodes  :       6973.18       4311.68

    ORTHCH:  cpu time      0.2513: real time      0.2527
     LOOP+:  cpu time      8.1013: real time      8.2450


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.3313: real time      2.3495
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.4552: real time      2.4743

 eigenvalue-minimisations  :  2280
 total energy-change (2. order) :-0.5237065E-01  (-0.3271670E-02)
 number of electron    1199.9999768 magnetization 
 augmentation part      -31.9018246 magnetization 

  free energy =  -0.180817716205E+04  energy without entropy=  -0.180817716205E+04


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0600
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2344: real time      0.2361
  RMM-DIIS:  cpu time      1.0625: real time      1.0709
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4767: real time      1.4890

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.1792364E-02  (-0.1843162E-02)
 number of electron    1199.9999768 magnetization 
 augmentation part      -31.9019931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7458
  0.7458

  free energy =  -0.180817895441E+04  energy without entropy=  -0.180817895441E+04


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0731: real time      0.0736
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2286: real time      0.2303
  RMM-DIIS:  cpu time      1.0630: real time      1.0715
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4857: real time      1.4971

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2823712E-03  (-0.2792637E-03)
 number of electron    1199.9999768 magnetization 
 augmentation part      -31.9021460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8258
  0.8258  0.8258

  free energy =  -0.180817923679E+04  energy without entropy=  -0.180817923679E+04


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2296: real time      0.2313
  RMM-DIIS:  cpu time      0.7696: real time      0.7751
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1276: real time      1.1357

 eigenvalue-minimisations  :  1079
 total energy-change (2. order) :-0.4598079E-04  (-0.5131679E-04)
 number of electron    1199.9999768 magnetization 
 augmentation part      -31.9021460 magnetization 

  free energy =  -0.180817928277E+04  energy without entropy=  -0.180817928277E+04


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




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


    CHARGE:  cpu time      0.0509: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5834: real time      0.5870
    FORCOR:  cpu time      0.1075: real time      0.1079
    FORHAR:  cpu time      0.0622: real time      0.0624
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.17928277 eV

  energy  without entropy=    -1808.17928277  energy(sigma->0) =    -1808.17928277
 
 d Force = 0.5516522E-01[-0.125E-01, 0.123E+00]  d Energy = 0.5445601E-01 0.709E-03
 d Force =-0.3588438E+01[-0.377E+01,-0.340E+01]  d Ewald  =-0.3588630E+01 0.192E-03


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


    POTLOK:  cpu time      0.0802: real time      0.0818


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    15.026432    1.147262
  FORCE total and by dimension   19.871166   10.972740
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.179283  see above
  kinetic energy EKIN   =        20.014936
  kin. lattice  EKIN_LAT=         0.000000  (temperature  517.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.164347 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 2.038 BETA=-1.043
    WAVPRE:  cpu time      0.1903: real time      0.1969
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135773.04 KBytes
  max/ min on nodes  :       6972.32       4312.88

    ORTHCH:  cpu time      0.2231: real time      0.2252
     LOOP+:  cpu time      7.9081: real time      7.9974


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0588
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.3276: real time      2.3496
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.4495: real time      2.4726

 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.3569479E-01  (-0.3523477E-02)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.8973377 magnetization 

  free energy =  -0.180821493158E+04  energy without entropy=  -0.180821493158E+04


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0871
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2277: real time      0.2296
  RMM-DIIS:  cpu time      1.0574: real time      1.0656
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4913: real time      1.5026

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.2284257E-02  (-0.2321371E-02)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.8980357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6970
  0.6970

  free energy =  -0.180821721583E+04  energy without entropy=  -0.180821721583E+04


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      1.0542: real time      1.0733
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0503: real time      0.0520
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4635: real time      1.4870

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3289888E-03  (-0.3277660E-03)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.8984170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  0.7977  0.7977

  free energy =  -0.180821754482E+04  energy without entropy=  -0.180821754482E+04


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      0.7972: real time      0.8120
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      1.1532: real time      1.1706

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.5661944E-04  (-0.6278371E-04)
 number of electron    1199.9999770 magnetization 
 augmentation part      -31.8984170 magnetization 

  free energy =  -0.180821760144E+04  energy without entropy=  -0.180821760144E+04


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




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


    CHARGE:  cpu time      0.0516: real time      0.0520
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5842: real time      0.5879
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.21760144 eV

  energy  without entropy=    -1808.21760144  energy(sigma->0) =    -1808.21760144
 
 d Force = 0.3905722E-01[-0.266E-01, 0.105E+00]  d Energy = 0.3831867E-01 0.739E-03
 d Force =-0.3207977E+01[-0.341E+01,-0.301E+01]  d Ewald  =-0.3208204E+01 0.227E-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    13.683038    1.102125
  FORCE total and by dimension   19.089357   10.167692
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.217601  see above
  kinetic energy EKIN   =        20.053398
  kin. lattice  EKIN_LAT=         0.000000  (temperature  518.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.164203 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.015
    WAVPRE:  cpu time      0.1907: real time      0.1981
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135775.04 KBytes
  max/ min on nodes  :       6971.09       4313.35

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      7.8994: real time      8.0013


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.1935: real time      2.2110
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.3186: real time      2.3370

 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.1677849E-01  (-0.2978574E-02)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.8941523 magnetization 

  free energy =  -0.180823432331E+04  energy without entropy=  -0.180823432331E+04


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0839: real time      0.0844
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2278: real time      0.2298
  RMM-DIIS:  cpu time      1.0203: real time      1.0282
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4523: real time      1.4634

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3057599E-02  (-0.3094091E-02)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.8950931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636

  free energy =  -0.180823738091E+04  energy without entropy=  -0.180823738091E+04


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0667
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2288: real time      0.2306
  RMM-DIIS:  cpu time      1.1455: real time      1.1544
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5578: real time      1.5735

 eigenvalue-minimisations  :  1669
 total energy-change (2. order) :-0.5375913E-03  (-0.5509556E-03)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.8954850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7516
  0.7516  0.7516

  free energy =  -0.180823791850E+04  energy without entropy=  -0.180823791850E+04


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




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      0.8305: real time      0.8367
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1880: real time      1.1967

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) :-0.6284217E-04  (-0.7592749E-04)
 number of electron    1199.9999776 magnetization 
 augmentation part      -31.8954850 magnetization 

  free energy =  -0.180823798135E+04  energy without entropy=  -0.180823798135E+04


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




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


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5825: real time      0.5861
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.23798135 eV

  energy  without entropy=    -1808.23798135  energy(sigma->0) =    -1808.23798135
 
 d Force = 0.2102468E-01[-0.438E-01, 0.859E-01]  d Energy = 0.2037991E-01 0.645E-03
 d Force =-0.2863004E+01[-0.308E+01,-0.264E+01]  d Ewald  =-0.2863241E+01 0.237E-03


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


    POTLOK:  cpu time      0.0753: real time      0.0757


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.459724    1.064811
  FORCE total and by dimension   18.443075    9.467673
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.237981  see above
  kinetic energy EKIN   =        20.073353
  kin. lattice  EKIN_LAT=         0.000000  (temperature  519.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.164629 eV

  maximum distance moved by ions :      0.36E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.982
    WAVPRE:  cpu time      0.1912: real time      0.1981
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135777.23 KBytes
  max/ min on nodes  :       6968.96       4313.13

    ORTHCH:  cpu time      0.2241: real time      0.2255
     LOOP+:  cpu time      7.8555: real time      7.9278


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.2577: real time      2.2754
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.3814: real time      2.4000

 eigenvalue-minimisations  :  2100
 total energy-change (2. order) : 0.1132260E-01  (-0.6420271E-02)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.8922812 magnetization 

  free energy =  -0.180822659590E+04  energy without entropy=  -0.180822659590E+04


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0520: real time      1.0599
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0726: real time      0.0730
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4835: real time      1.4943

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3874661E-02  (-0.3921738E-02)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.8936015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6351
  0.6351

  free energy =  -0.180823047056E+04  energy without entropy=  -0.180823047056E+04


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0704
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.3124: real time      0.3144
  RMM-DIIS:  cpu time      1.1217: real time      1.1358
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6239: real time      1.6414

 eigenvalue-minimisations  :  1617
 total energy-change (2. order) :-0.4959292E-03  (-0.5211081E-03)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.8941705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7337
  0.7337  0.7337

  free energy =  -0.180823096649E+04  energy without entropy=  -0.180823096649E+04


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      0.8657: real time      0.8724
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2232: real time      1.2325

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.8382368E-04  (-0.9776590E-04)
 number of electron    1199.9999779 magnetization 
 augmentation part      -31.8941705 magnetization 

  free energy =  -0.180823105032E+04  energy without entropy=  -0.180823105032E+04


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




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


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5811: real time      0.5848
    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  =     -1808.23105032 eV

  energy  without entropy=    -1808.23105032  energy(sigma->0) =    -1808.23105032
 
 d Force =-0.6396275E-02[-0.729E-01, 0.601E-01]  d Energy =-0.6931029E-02 0.535E-03
 d Force =-0.2586835E+01[-0.283E+01,-0.234E+01]  d Ewald  =-0.2587090E+01 0.255E-03


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


    POTLOK:  cpu time      0.0752: real time      0.0756


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.365908    1.028414
  FORCE total and by dimension   17.812652    8.873508
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.231050  see above
  kinetic energy EKIN   =        20.065456
  kin. lattice  EKIN_LAT=         0.000000  (temperature  519.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.165595 eV

  maximum distance moved by ions :      0.40E-02

 Prediction of Wavefunctions ALPHA= 1.946 BETA=-0.950
    WAVPRE:  cpu time      0.1919: real time      0.1988
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135775.73 KBytes
  max/ min on nodes  :       6968.34       4313.59

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.0512: real time      8.1256


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.2939: real time      2.3130
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.4189: real time      2.4391

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.5743197E-01  (-0.8324660E-02)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.8924040 magnetization 

  free energy =  -0.180817353453E+04  energy without entropy=  -0.180817353453E+04


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2305: real time      0.2322
  RMM-DIIS:  cpu time      1.0205: real time      1.0282
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4312: real time      1.4419

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4869130E-02  (-0.4928031E-02)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.8937691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6748
  0.6748

  free energy =  -0.180817840366E+04  energy without entropy=  -0.180817840366E+04


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.1060: real time      1.1138
    ORTHCH:  cpu time      0.0566: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5163: real time      1.5271

 eigenvalue-minimisations  :  1618
 total energy-change (2. order) :-0.5528731E-03  (-0.5970684E-03)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.8944111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8475
  0.8475  0.8475

  free energy =  -0.180817895653E+04  energy without entropy=  -0.180817895653E+04


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




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.9332: real time      0.9487
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3434: real time      1.3615

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.1071212E-03  (-0.1226620E-03)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.8945329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9590
  1.1226  1.1226  0.6319

  free energy =  -0.180817906365E+04  energy without entropy=  -0.180817906365E+04


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




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.6993: real time      0.7045
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0583: real time      1.0660

 eigenvalue-minimisations  :   961
 total energy-change (2. order) :-0.2247212E-04  (-0.2251556E-04)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.8945329 magnetization 

  free energy =  -0.180817908612E+04  energy without entropy=  -0.180817908612E+04


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




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


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5835: real time      0.5870
    FORCOR:  cpu time      0.1014: 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  =     -1808.17908612 eV

  energy  without entropy=    -1808.17908612  energy(sigma->0) =    -1808.17908612
 
 d Force =-0.5138197E-01[-0.122E+00, 0.190E-01]  d Energy =-0.5196420E-01 0.582E-03
 d Force =-0.2403869E+01[-0.267E+01,-0.213E+01]  d Ewald  =-0.2404175E+01 0.306E-03


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


    POTLOK:  cpu time      0.0752: real time      0.0755


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.443826    0.993210
  FORCE total and by dimension   17.202894    8.391226
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.179086  see above
  kinetic energy EKIN   =        20.012392
  kin. lattice  EKIN_LAT=         0.000000  (temperature  517.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.166694 eV

  maximum distance moved by ions :      0.44E-02

 Prediction of Wavefunctions ALPHA= 1.917 BETA=-0.922
    WAVPRE:  cpu time      0.1844: real time      0.2241
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135773.56 KBytes
  max/ min on nodes  :       6967.57       4312.79

    ORTHCH:  cpu time      0.2230: real time      0.2244
     LOOP+:  cpu time      9.1019: real time      9.2203


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.0514: real time      2.0778
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.1756: real time      2.2030

 eigenvalue-minimisations  :  1932
 total energy-change (2. order) : 0.1238172E+00  (-0.1042986E-01)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.8949277 magnetization 

  free energy =  -0.180805524644E+04  energy without entropy=  -0.180805524644E+04


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.0159: real time      1.3863
    ORTHCH:  cpu time      0.2550: real time      0.2636
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6243: real time      2.0062

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5567380E-02  (-0.5673239E-02)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.8965523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9034
  0.9034

  free energy =  -0.180806081382E+04  energy without entropy=  -0.180806081382E+04


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2514: real time      0.2531
  RMM-DIIS:  cpu time      1.1168: real time      1.1252
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5488: real time      1.5601

 eigenvalue-minimisations  :  1619
 total energy-change (2. order) :-0.5463425E-03  (-0.6159454E-03)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.8972509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0448
  1.0448  1.0448

  free energy =  -0.180806136017E+04  energy without entropy=  -0.180806136017E+04


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0618
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      0.9097: real time      0.9167
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3185: real time      1.3290

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) :-0.1093199E-03  (-0.1228000E-03)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.8972104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0578
  1.2293  1.2293  0.7149

  free energy =  -0.180806146949E+04  energy without entropy=  -0.180806146949E+04


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




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2277: real time      0.2294
  RMM-DIIS:  cpu time      0.7053: real time      0.7106
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0605: real time      1.0686

 eigenvalue-minimisations  :   965
 total energy-change (2. order) :-0.2244709E-04  (-0.2192915E-04)
 number of electron    1199.9999775 magnetization 
 augmentation part      -31.8972104 magnetization 

  free energy =  -0.180806149193E+04  energy without entropy=  -0.180806149193E+04


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




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


    CHARGE:  cpu time      0.0487: real time      0.0489
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5812: real time      0.5849
    FORCOR:  cpu time      0.1012: real time      0.1017
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1808.06149193 eV

  energy  without entropy=    -1808.06149193  energy(sigma->0) =    -1808.06149193
 
 d Force =-0.1171994E+00[-0.191E+00,-0.433E-01]  d Energy =-0.1175942E+00 0.395E-03
 d Force =-0.2322919E+01[-0.262E+01,-0.203E+01]  d Ewald  =-0.2323293E+01 0.374E-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     9.743052    0.963974
  FORCE total and by dimension   16.696525    8.020878
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1808.061492  see above
  kinetic energy EKIN   =        19.893670
  kin. lattice  EKIN_LAT=         0.000000  (temperature  514.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.167822 eV

  maximum distance moved by ions :      0.47E-02

 Prediction of Wavefunctions ALPHA= 1.899 BETA=-0.905
    WAVPRE:  cpu time      0.1902: real time      0.1980
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135777.36 KBytes
  max/ min on nodes  :       6966.76       4312.65

    ORTHCH:  cpu time      0.2248: real time      0.2268
     LOOP+:  cpu time      9.0880: real time      9.5471


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.0366: real time      2.0526
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1597: real time      2.1766

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.2091426E+00  (-0.1210702E-01)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.9004020 magnetization 

  free energy =  -0.180785232689E+04  energy without entropy=  -0.180785232689E+04


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0619
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.0186: real time      1.0263
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4285: real time      1.4400

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6561497E-02  (-0.6664843E-02)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.9018543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8415
  0.8415

  free energy =  -0.180785888839E+04  energy without entropy=  -0.180785888839E+04


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.1487: real time      1.1572
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0548: real time      0.0550
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5619: real time      1.5732

 eigenvalue-minimisations  :  1618
 total energy-change (2. order) :-0.5792322E-03  (-0.6609243E-03)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.9025295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8520
  0.8520  0.8520

  free energy =  -0.180785946762E+04  energy without entropy=  -0.180785946762E+04


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




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      0.9134: real time      0.9205
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3210: real time      1.3308

 eigenvalue-minimisations  :  1306
 total energy-change (2. order) :-0.1272123E-03  (-0.1386693E-03)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.9026513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9202
  0.7188  1.0209  1.0209

  free energy =  -0.180785959484E+04  energy without entropy=  -0.180785959484E+04


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




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0808
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2856: real time      0.2873
  RMM-DIIS:  cpu time      0.7338: real time      0.7390
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1683: real time      1.1761

 eigenvalue-minimisations  :   966
 total energy-change (2. order) :-0.2154195E-04  (-0.2306391E-04)
 number of electron    1199.9999778 magnetization 
 augmentation part      -31.9026513 magnetization 

  free energy =  -0.180785961638E+04  energy without entropy=  -0.180785961638E+04


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




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


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0379: real time      0.0381
    FORNL :  cpu time      0.5813: real time      0.5850
    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  =     -1807.85961638 eV

  energy  without entropy=    -1807.85961638  energy(sigma->0) =    -1807.85961638
 
 d Force =-0.2013929E+00[-0.278E+00,-0.125E+00]  d Energy =-0.2018756E+00 0.483E-03
 d Force =-0.2335452E+01[-0.265E+01,-0.203E+01]  d Ewald  =-0.2335865E+01 0.413E-03


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


    POTLOK:  cpu time      0.0763: real time      0.0767


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.309745    0.948297
  FORCE total and by dimension   16.424990    7.750870
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.859616  see above
  kinetic energy EKIN   =        19.691219
  kin. lattice  EKIN_LAT=         0.000000  (temperature  509.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.168398 eV

  maximum distance moved by ions :      0.49E-02

 Prediction of Wavefunctions ALPHA= 1.900 BETA=-0.907
    WAVPRE:  cpu time      0.1833: real time      0.2229
    FEWALD:  cpu time      0.0073: real time      0.0075

 real space projection operators:
  total allocation   :     135772.66 KBytes
  max/ min on nodes  :       6966.61       4310.99

    ORTHCH:  cpu time      0.2663: real time      0.2678
     LOOP+:  cpu time      9.0121: real time      9.1189


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.0844: real time      2.1006
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2064: real time      2.2234

 eigenvalue-minimisations  :  1908
 total energy-change (2. order) : 0.3051007E+00  (-0.1500343E-01)
 number of electron    1199.9999780 magnetization 
 augmentation part      -31.9092682 magnetization 

  free energy =  -0.180755449412E+04  energy without entropy=  -0.180755449412E+04


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0243: real time      1.0319
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4376: real time      1.4480

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7322855E-02  (-0.7342572E-02)
 number of electron    1199.9999780 magnetization 
 augmentation part      -31.9103051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5492
  0.5492

  free energy =  -0.180756181697E+04  energy without entropy=  -0.180756181697E+04


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0719: real time      0.0735
    SETDIJ:  cpu time      0.0139: real time      0.0140
    EDDIAG:  cpu time      0.2646: real time      0.2664
  RMM-DIIS:  cpu time      1.1285: real time      1.1387
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5889: real time      1.6032

 eigenvalue-minimisations  :  1663
 total energy-change (2. order) :-0.6851598E-03  (-0.7864132E-03)
 number of electron    1199.9999780 magnetization 
 augmentation part      -31.9109685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6555
  0.6555  0.6555

  free energy =  -0.180756250213E+04  energy without entropy=  -0.180756250213E+04


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




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      0.9085: real time      0.9153
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3184: real time      1.3279

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1277294E-03  (-0.1422862E-03)
 number of electron    1199.9999780 magnetization 
 augmentation part      -31.9109555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0381
  0.6823  1.2160  1.2160

  free energy =  -0.180756262986E+04  energy without entropy=  -0.180756262986E+04


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




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      0.7362: real time      0.7415
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0917: real time      1.0995

 eigenvalue-minimisations  :   973
 total energy-change (2. order) :-0.2216444E-04  (-0.2546532E-04)
 number of electron    1199.9999780 magnetization 
 augmentation part      -31.9109555 magnetization 

  free energy =  -0.180756265202E+04  energy without entropy=  -0.180756265202E+04


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




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


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5825: real time      0.5861
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.56265202 eV

  energy  without entropy=    -1807.56265202  energy(sigma->0) =    -1807.56265202
 
 d Force =-0.2969069E+00[-0.374E+00,-0.220E+00]  d Energy =-0.2969644E+00 0.574E-04
 d Force =-0.2417712E+01[-0.274E+01,-0.210E+01]  d Ewald  =-0.2418110E+01 0.397E-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     9.174098    0.951718
  FORCE total and by dimension   16.484241    7.575076
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.562652  see above
  kinetic energy EKIN   =        19.393905
  kin. lattice  EKIN_LAT=         0.000000  (temperature  501.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.168747 eV

  maximum distance moved by ions :      0.51E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   515.010
 mean temperature <T/S>/<1/S>  :   515.010

 Prediction of Wavefunctions ALPHA= 1.931 BETA=-0.940
    WAVPRE:  cpu time      0.2326: real time      0.2461
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135768.18 KBytes
  max/ min on nodes  :       6965.17       4309.59

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      9.0256: real time      9.1084


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.0571: real time      2.0722
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.1801: real time      2.1963

 eigenvalue-minimisations  :  1884
 total energy-change (2. order) : 0.4013969E+00  (-0.1855671E-01)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9197127 magnetization 

  free energy =  -0.180716123294E+04  energy without entropy=  -0.180716123294E+04


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0847: real time      0.0853
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.0234: real time      1.0307
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4554: real time      1.4654

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7745569E-02  (-0.8098825E-02)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9209195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1678
  1.1678

  free energy =  -0.180716897851E+04  energy without entropy=  -0.180716897851E+04


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2276: real time      0.2297
  RMM-DIIS:  cpu time      1.1025: real time      1.1208
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5108: real time      1.5326

 eigenvalue-minimisations  :  1625
 total energy-change (2. order) :-0.6428609E-03  (-0.7583004E-03)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9215997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2920
  1.1844  1.3997

  free energy =  -0.180716962137E+04  energy without entropy=  -0.180716962137E+04


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




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      0.9422: real time      0.9493
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3508: real time      1.3605

 eigenvalue-minimisations  :  1351
 total energy-change (2. order) :-0.1686325E-03  (-0.1733983E-03)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9216580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1643
  1.3496  1.3496  0.7938

  free energy =  -0.180716979000E+04  energy without entropy=  -0.180716979000E+04


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




--------------------------------------- Iteration     41(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.7094: real time      0.7145
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0653: real time      1.0729

 eigenvalue-minimisations  :   977
 total energy-change (2. order) :-0.2242855E-04  (-0.2348432E-04)
 number of electron    1199.9999774 magnetization 
 augmentation part      -31.9216580 magnetization 

  free energy =  -0.180716981243E+04  energy without entropy=  -0.180716981243E+04


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




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


    CHARGE:  cpu time      0.0512: real time      0.0516
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5814: real time      0.5851
    FORCOR:  cpu time      0.1002: real time      0.1005
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1807.16981243 eV

  energy  without entropy=    -1807.16981243  energy(sigma->0) =    -1807.16981243
 
 d Force =-0.3924625E+00[-0.466E+00,-0.319E+00]  d Energy =-0.3928396E+00 0.377E-03
 d Force =-0.2536717E+01[-0.286E+01,-0.222E+01]  d Ewald  =-0.2537011E+01 0.294E-03


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


    POTLOK:  cpu time      0.0767: real time      0.0773


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.324159    0.975348
  FORCE total and by dimension   16.893522    7.484042
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1807.169812  see above
  kinetic energy EKIN   =        19.001725
  kin. lattice  EKIN_LAT=         0.000000  (temperature  491.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.168087 eV

  maximum distance moved by ions :      0.52E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-1.000
    WAVPRE:  cpu time      0.1909: real time      0.1981
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135771.50 KBytes
  max/ min on nodes  :       6965.27       4310.50

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.9011: real time      8.9840


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.0084: real time      2.0241
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.1313: real time      2.1478

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.4871319E+00  (-0.2041437E-01)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9365746 magnetization 

  free energy =  -0.180668265810E+04  energy without entropy=  -0.180668265810E+04


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0857
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0187: real time      1.0261
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4499: real time      1.4643

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8329969E-02  (-0.8381274E-02)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9353486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5333
  0.5333

  free energy =  -0.180669098807E+04  energy without entropy=  -0.180669098807E+04


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




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.0938: real time      1.1021
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5031: real time      1.5142

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5212149E-03  (-0.6540410E-03)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9351093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9696
  0.9696  0.9696

  free energy =  -0.180669150929E+04  energy without entropy=  -0.180669150929E+04


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




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      0.9292: real time      0.9363
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3368: real time      1.3468

 eigenvalue-minimisations  :  1334
 total energy-change (2. order) :-0.1120923E-03  (-0.1500295E-03)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9352604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4076
  1.6935  1.6935  0.8358

  free energy =  -0.180669162138E+04  energy without entropy=  -0.180669162138E+04


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




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      0.7440: real time      0.7491
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1036: real time      1.1113

 eigenvalue-minimisations  :   980
 total energy-change (2. order) :-0.1970639E-04  (-0.2777024E-04)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9352604 magnetization 

  free energy =  -0.180669164109E+04  energy without entropy=  -0.180669164109E+04


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




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


    CHARGE:  cpu time      0.0504: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5836: real time      0.5870
    FORCOR:  cpu time      0.1002: real time      0.1005
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.69164109 eV

  energy  without entropy=    -1806.69164109  energy(sigma->0) =    -1806.69164109
 
 d Force =-0.4777503E+00[-0.547E+00,-0.409E+00]  d Energy =-0.4781713E+00 0.421E-03
 d Force =-0.2657436E+01[-0.297E+01,-0.235E+01]  d Ewald  =-0.2657571E+01 0.135E-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     9.714506    1.016551
  FORCE total and by dimension   17.607182    7.462820
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.691641  see above
  kinetic energy EKIN   =        18.524872
  kin. lattice  EKIN_LAT=         0.000000  (temperature  479.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.166769 eV

  maximum distance moved by ions :      0.53E-02

 Prediction of Wavefunctions ALPHA= 2.051 BETA=-1.061
    WAVPRE:  cpu time      0.1846: real time      0.2244
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135774.33 KBytes
  max/ min on nodes  :       6966.12       4310.79

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.8592: real time      9.0015


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.1073: real time      2.1237
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.2311: real time      2.2485

 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.5536315E+00  (-0.2328836E-01)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9513531 magnetization 

  free energy =  -0.180613798983E+04  energy without entropy=  -0.180613798983E+04


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2296: real time      0.2316
  RMM-DIIS:  cpu time      1.0702: real time      1.0779
    ORTHCH:  cpu time      0.0567: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0030
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4795: real time      1.4932

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8699191E-02  (-0.9009654E-02)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9509196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9640
  0.9640

  free energy =  -0.180614668902E+04  energy without entropy=  -0.180614668902E+04


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




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.1278: real time      1.1365
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0525
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5409: real time      1.5526

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.6139283E-03  (-0.7516161E-03)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9508569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1583
  1.1583  1.1583

  free energy =  -0.180614730295E+04  energy without entropy=  -0.180614730295E+04


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




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0903: real time      0.0917
    SETDIJ:  cpu time      0.0163: real time      0.0164
    EDDIAG:  cpu time      0.2423: real time      0.2439
  RMM-DIIS:  cpu time      0.9439: real time      0.9510
    ORTHCH:  cpu time      0.1034: real time      0.1039
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0569: real time      0.0573
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.4575: real time      1.4685

 eigenvalue-minimisations  :  1318
 total energy-change (2. order) :-0.1497862E-03  (-0.1555388E-03)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9509763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1350
  1.3361  1.3361  0.7328

  free energy =  -0.180614745274E+04  energy without entropy=  -0.180614745274E+04


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




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0617
    SETDIJ:  cpu time      0.0265: real time      0.0265
    EDDIAG:  cpu time      0.2362: real time      0.2378
  RMM-DIIS:  cpu time      0.7226: real time      0.7280
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1032: real time      1.1111

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.2546654E-04  (-0.2577007E-04)
 number of electron    1199.9999773 magnetization 
 augmentation part      -31.9509763 magnetization 

  free energy =  -0.180614747820E+04  energy without entropy=  -0.180614747820E+04


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




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


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0393: real time      0.0395
    FORNL :  cpu time      0.5840: real time      0.5880
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1806.14747820 eV

  energy  without entropy=    -1806.14747820  energy(sigma->0) =    -1806.14747820
 
 d Force =-0.5438199E+00[-0.605E+00,-0.482E+00]  d Energy =-0.5441629E+00 0.343E-03
 d Force =-0.2747701E+01[-0.304E+01,-0.245E+01]  d Ewald  =-0.2747637E+01-0.642E-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    10.290987    1.069367
  FORCE total and by dimension   18.521976    7.494267
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1806.147478  see above
  kinetic energy EKIN   =        17.982384
  kin. lattice  EKIN_LAT=         0.000000  (temperature  465.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.165094 eV

  maximum distance moved by ions :      0.53E-02

 Prediction of Wavefunctions ALPHA= 2.084 BETA=-1.092
    WAVPRE:  cpu time      0.1915: real time      0.2012
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135779.65 KBytes
  max/ min on nodes  :       6966.02       4310.15

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      9.1544: real time      9.2573


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      2.0737: real time      2.0893
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.1990: real time      2.2154

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.5943094E+00  (-0.2855608E-01)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9691454 magnetization 

  free energy =  -0.180555314335E+04  energy without entropy=  -0.180555314335E+04


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2779: real time      0.2799
  RMM-DIIS:  cpu time      1.0690: real time      1.0777
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5265: real time      1.5383

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9213644E-02  (-0.9235520E-02)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9682090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6370
  0.6370

  free energy =  -0.180556235699E+04  energy without entropy=  -0.180556235699E+04


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




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.1165: real time      1.1277
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5292: real time      1.5430

 eigenvalue-minimisations  :  1657
 total energy-change (2. order) :-0.6208865E-03  (-0.7653755E-03)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9679037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0067
  1.0067  1.0067

  free energy =  -0.180556297788E+04  energy without entropy=  -0.180556297788E+04


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




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      0.9765: real time      0.9837
    ORTHCH:  cpu time      0.0560: real time      0.0565
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3863: real time      1.3965

 eigenvalue-minimisations  :  1368
 total energy-change (2. order) :-0.1403288E-03  (-0.1625111E-03)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9681947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2715
  1.5355  1.5355  0.7434

  free energy =  -0.180556311821E+04  energy without entropy=  -0.180556311821E+04


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




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2387: real time      0.2500
  RMM-DIIS:  cpu time      0.7061: real time      0.7115
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0716: real time      1.0891

 eigenvalue-minimisations  :   981
 total energy-change (2. order) :-0.2528712E-04  (-0.2625570E-04)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9681947 magnetization 

  free energy =  -0.180556314349E+04  energy without entropy=  -0.180556314349E+04


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




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


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0379: real time      0.0380
    FORNL :  cpu time      0.5842: real time      0.5876
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1805.56314349 eV

  energy  without entropy=    -1805.56314349  energy(sigma->0) =    -1805.56314349
 
 d Force =-0.5840112E+00[-0.638E+00,-0.530E+00]  d Energy =-0.5843347E+00 0.323E-03
 d Force =-0.2784671E+01[-0.306E+01,-0.251E+01]  d Ewald  =-0.2784410E+01-0.262E-03


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


    POTLOK:  cpu time      0.0759: real time      0.0764


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.973026    1.126788
  FORCE total and by dimension   19.516539    7.673260
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1805.563143  see above
  kinetic energy EKIN   =        17.399930
  kin. lattice  EKIN_LAT=         0.000000  (temperature  450.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.163213 eV

  maximum distance moved by ions :      0.53E-02

 Prediction of Wavefunctions ALPHA= 2.088 BETA=-1.094
    WAVPRE:  cpu time      0.1934: real time      0.1989
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135783.79 KBytes
  max/ min on nodes  :       6967.48       4310.41

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      9.0559: real time      9.1456


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0116
     EDDAV:  cpu time      2.0013: real time      2.0167
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1254: real time      2.1418

 eigenvalue-minimisations  :  1884
 total energy-change (2. order) : 0.6064306E+00  (-0.3152086E-01)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9880912 magnetization 

  free energy =  -0.180495668766E+04  energy without entropy=  -0.180495668766E+04


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      1.0197: real time      1.0268
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4324: real time      1.4433

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9075120E-02  (-0.9317542E-02)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9868356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9471
  0.9471

  free energy =  -0.180496576277E+04  energy without entropy=  -0.180496576277E+04


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.1252: real time      1.1337
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5349: real time      1.5460

 eigenvalue-minimisations  :  1653
 total energy-change (2. order) :-0.6849636E-03  (-0.8096826E-03)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9864368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0497
  1.0497  1.0497

  free energy =  -0.180496644774E+04  energy without entropy=  -0.180496644774E+04


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




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0831
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2288: real time      0.2301
  RMM-DIIS:  cpu time      0.9769: real time      0.9840
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4082: real time      1.4184

 eigenvalue-minimisations  :  1369
 total energy-change (2. order) :-0.1647392E-03  (-0.1705475E-03)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9866564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0156
  1.1925  1.1925  0.6620

  free energy =  -0.180496661248E+04  energy without entropy=  -0.180496661248E+04


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




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      0.6931: real time      0.7019
    ORTHCH:  cpu time      0.0551: real time      0.0555
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0486: real time      1.0600

 eigenvalue-minimisations  :   977
 total energy-change (2. order) :-0.2286504E-04  (-0.2352660E-04)
 number of electron    1199.9999772 magnetization 
 augmentation part      -31.9866564 magnetization 

  free energy =  -0.180496663534E+04  energy without entropy=  -0.180496663534E+04


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




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


    CHARGE:  cpu time      0.0482: real time      0.0485
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5813: real time      0.5846
    FORCOR:  cpu time      0.1018: real time      0.1021
    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  =     -1804.96663534 eV

  energy  without entropy=    -1804.96663534  energy(sigma->0) =    -1804.96663534
 
 d Force =-0.5961326E+00[-0.642E+00,-0.550E+00]  d Energy =-0.5965082E+00 0.376E-03
 d Force =-0.2756059E+01[-0.302E+01,-0.250E+01]  d Ewald  =-0.2755627E+01-0.431E-03


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


    POTLOK:  cpu time      0.0761: real time      0.0765


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.712631    1.182524
  FORCE total and by dimension   20.481915    8.135899
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.966635  see above
  kinetic energy EKIN   =        16.805337
  kin. lattice  EKIN_LAT=         0.000000  (temperature  434.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.161298 eV

  maximum distance moved by ions :      0.52E-02

 Prediction of Wavefunctions ALPHA= 2.072 BETA=-1.077
    WAVPRE:  cpu time      0.1918: real time      0.1977
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135777.41 KBytes
  max/ min on nodes  :       6968.80       4310.05

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.9006: real time      8.9776


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.1097: real time      2.1252
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.2321: real time      2.2487

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.5913916E+00  (-0.2798294E-01)
 number of electron    1199.9999779 magnetization 
 augmentation part      -32.0061232 magnetization 

  free energy =  -0.180437522084E+04  energy without entropy=  -0.180437522084E+04


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0567: real time      1.0637
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0794: real time      0.0798
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4954: real time      1.5051

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8719382E-02  (-0.8735483E-02)
 number of electron    1199.9999779 magnetization 
 augmentation part      -32.0051896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  0.7077

  free energy =  -0.180438394023E+04  energy without entropy=  -0.180438394023E+04


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0817: real time      0.0822
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2596: real time      0.2616
  RMM-DIIS:  cpu time      1.1357: real time      1.1442
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6005: real time      1.6121

 eigenvalue-minimisations  :  1673
 total energy-change (2. order) :-0.6543877E-03  (-0.7787304E-03)
 number of electron    1199.9999779 magnetization 
 augmentation part      -32.0049184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9725
  0.9725  0.9725

  free energy =  -0.180438459461E+04  energy without entropy=  -0.180438459461E+04


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2670: real time      0.2686
  RMM-DIIS:  cpu time      0.9477: real time      0.9547
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3948: real time      1.4046

 eigenvalue-minimisations  :  1333
 total energy-change (2. order) :-0.1403661E-03  (-0.1555431E-03)
 number of electron    1199.9999779 magnetization 
 augmentation part      -32.0051980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2315
  1.4779  1.4779  0.7387

  free energy =  -0.180438473498E+04  energy without entropy=  -0.180438473498E+04


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




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2279: real time      0.2296
  RMM-DIIS:  cpu time      0.7031: real time      0.7080
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0583: real time      1.0658

 eigenvalue-minimisations  :   967
 total energy-change (2. order) :-0.2364312E-04  (-0.2473913E-04)
 number of electron    1199.9999779 magnetization 
 augmentation part      -32.0051980 magnetization 

  free energy =  -0.180438475862E+04  energy without entropy=  -0.180438475862E+04


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




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


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5831: real time      0.5867
    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  =     -1804.38475862 eV

  energy  without entropy=    -1804.38475862  energy(sigma->0) =    -1804.38475862
 
 d Force =-0.5815782E+00[-0.621E+00,-0.542E+00]  d Energy =-0.5818767E+00 0.299E-03
 d Force =-0.2662752E+01[-0.291E+01,-0.242E+01]  d Ewald  =-0.2662198E+01-0.554E-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    12.451722    1.230956
  FORCE total and by dimension   21.320787    8.799424
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1804.384759  see above
  kinetic energy EKIN   =        16.225069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  419.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159690 eV

  maximum distance moved by ions :      0.51E-02

 Prediction of Wavefunctions ALPHA= 2.048 BETA=-1.053
    WAVPRE:  cpu time      0.1932: real time      0.1995
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135772.54 KBytes
  max/ min on nodes  :       6970.26       4308.74

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      9.1302: real time      9.2019


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0776
    SETDIJ:  cpu time      0.0303: real time      0.0304
     EDDAV:  cpu time      2.0578: real time      2.0735
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2172: real time      2.2347

 eigenvalue-minimisations  :  1908
 total energy-change (2. order) : 0.5537352E+00  (-0.2219457E-01)
 number of electron    1199.9999782 magnetization 
 augmentation part      -32.0246580 magnetization 

  free energy =  -0.180383099981E+04  energy without entropy=  -0.180383099981E+04


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.0182: real time      1.0256
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4305: real time      1.4406

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8037569E-02  (-0.8188553E-02)
 number of electron    1199.9999782 magnetization 
 augmentation part      -32.0237955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8919
  0.8919

  free energy =  -0.180383903738E+04  energy without entropy=  -0.180383903738E+04


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




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2831: real time      0.2850
  RMM-DIIS:  cpu time      1.1492: real time      1.1577
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6136: real time      1.6251

 eigenvalue-minimisations  :  1669
 total energy-change (2. order) :-0.5762622E-03  (-0.6885253E-03)
 number of electron    1199.9999782 magnetization 
 augmentation part      -32.0236412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0227
  1.0227  1.0227

  free energy =  -0.180383961364E+04  energy without entropy=  -0.180383961364E+04


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




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      0.9604: real time      0.9673
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.3698: real time      1.3794

 eigenvalue-minimisations  :  1331
 total energy-change (2. order) :-0.1376909E-03  (-0.1423744E-03)
 number of electron    1199.9999782 magnetization 
 augmentation part      -32.0237973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0884
  1.2824  1.2824  0.7004

  free energy =  -0.180383975133E+04  energy without entropy=  -0.180383975133E+04


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




--------------------------------------- Iteration     47(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      0.7369: real time      0.7423
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0936: real time      1.1014

 eigenvalue-minimisations  :   950
 total energy-change (2. order) :-0.2011505E-04  (-0.2034195E-04)
 number of electron    1199.9999782 magnetization 
 augmentation part      -32.0237973 magnetization 

  free energy =  -0.180383977145E+04  energy without entropy=  -0.180383977145E+04


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




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


    CHARGE:  cpu time      0.0492: real time      0.0494
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5822: real time      0.5858
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1803.83977145 eV

  energy  without entropy=    -1803.83977145  energy(sigma->0) =    -1803.83977145
 
 d Force =-0.5447778E+00[-0.579E+00,-0.511E+00]  d Energy =-0.5449872E+00 0.209E-03
 d Force =-0.2516719E+01[-0.275E+01,-0.229E+01]  d Ewald  =-0.2516095E+01-0.624E-03


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


    POTLOK:  cpu time      0.0750: real time      0.0753


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.144176    1.267905
  FORCE total and by dimension   21.960751    9.474084
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.839771  see above
  kinetic energy EKIN   =        15.681193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  405.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158578 eV

  maximum distance moved by ions :      0.50E-02

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.026
    WAVPRE:  cpu time      0.1845: real time      0.2193
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135779.59 KBytes
  max/ min on nodes  :       6971.84       4309.10

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      9.0756: real time      9.2024


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.0560: real time      2.0829
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.1798: real time      2.2077

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.5006472E+00  (-0.1928630E-01)
 number of electron    1199.9999782 magnetization 
 augmentation part      -32.0414481 magnetization 

  free energy =  -0.180333910415E+04  energy without entropy=  -0.180333910415E+04


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2290: real time      0.2307
  RMM-DIIS:  cpu time      1.0205: real time      1.0284
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4308: real time      1.4416

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7335917E-02  (-0.7348328E-02)
 number of electron    1199.9999782 magnetization 
 augmentation part      -32.0412045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7181
  0.7181

  free energy =  -0.180334644007E+04  energy without entropy=  -0.180334644007E+04


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




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2316
  RMM-DIIS:  cpu time      1.1094: real time      1.1183
    ORTHCH:  cpu time      0.0555: real time      0.0560
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5188: real time      1.5307

 eigenvalue-minimisations  :  1621
 total energy-change (2. order) :-0.4536776E-03  (-0.5507204E-03)
 number of electron    1199.9999782 magnetization 
 augmentation part      -32.0411809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0500
  1.0500  1.0500

  free energy =  -0.180334689375E+04  energy without entropy=  -0.180334689375E+04


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




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      0.9352: real time      0.9425
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3435: real time      1.3537

 eigenvalue-minimisations  :  1329
 total energy-change (2. order) :-0.1228217E-03  (-0.1274698E-03)
 number of electron    1199.9999782 magnetization 
 augmentation part      -32.0414722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2920
  1.5521  1.5521  0.7719

  free energy =  -0.180334701657E+04  energy without entropy=  -0.180334701657E+04


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




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0118
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      0.6904: real time      0.6956
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0463: real time      1.0540

 eigenvalue-minimisations  :   947
 total energy-change (2. order) :-0.2087457E-04  (-0.1942120E-04)
 number of electron    1199.9999782 magnetization 
 augmentation part      -32.0414722 magnetization 

  free energy =  -0.180334703744E+04  energy without entropy=  -0.180334703744E+04


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




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


    CHARGE:  cpu time      0.0487: real time      0.0489
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5804: real time      0.5841
    FORCOR:  cpu time      0.1004: real time      0.1008
    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      0.0001


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1803.34703744 eV

  energy  without entropy=    -1803.34703744  energy(sigma->0) =    -1803.34703744
 
 d Force =-0.4926066E+00[-0.524E+00,-0.462E+00]  d Energy =-0.4927340E+00 0.127E-03
 d Force =-0.2339058E+01[-0.256E+01,-0.212E+01]  d Ewald  =-0.2338422E+01-0.636E-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    13.751882    1.291623
  FORCE total and by dimension   22.371561   10.084660
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1803.347037  see above
  kinetic energy EKIN   =        15.189013
  kin. lattice  EKIN_LAT=         0.000000  (temperature  393.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158024 eV

  maximum distance moved by ions :      0.48E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
    WAVPRE:  cpu time      0.1916: real time      0.1979
    FEWALD:  cpu time      0.0086: real time      0.0086

 real space projection operators:
  total allocation   :     135780.20 KBytes
  max/ min on nodes  :       6972.45       4308.91

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.8913: real time      8.9791


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.0487: real time      2.0652
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1712: real time      2.1887

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.4403319E+00  (-0.1562659E-01)
 number of electron    1199.9999789 magnetization 
 augmentation part      -32.0577601 magnetization 

  free energy =  -0.180290668470E+04  energy without entropy=  -0.180290668470E+04


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      1.0593: real time      1.0668
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4693: real time      1.4796

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6601772E-02  (-0.6701633E-02)
 number of electron    1199.9999789 magnetization 
 augmentation part      -32.0579298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8768
  0.8768

  free energy =  -0.180291328647E+04  energy without entropy=  -0.180291328647E+04


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




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.1098: real time      1.1188
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5209: real time      1.5327

 eigenvalue-minimisations  :  1634
 total energy-change (2. order) :-0.4011177E-03  (-0.4964211E-03)
 number of electron    1199.9999789 magnetization 
 augmentation part      -32.0581392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0523
  1.0523  1.0523

  free energy =  -0.180291368759E+04  energy without entropy=  -0.180291368759E+04


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




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2266: real time      0.2283
  RMM-DIIS:  cpu time      0.9667: real time      0.9740
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3737: real time      1.3837

 eigenvalue-minimisations  :  1319
 total energy-change (2. order) :-0.1114852E-03  (-0.1134543E-03)
 number of electron    1199.9999789 magnetization 
 augmentation part      -32.0582466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1492
  1.3602  1.3602  0.7272

  free energy =  -0.180291379908E+04  energy without entropy=  -0.180291379908E+04


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




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      0.6864: real time      0.6962
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0428: real time      1.0551

 eigenvalue-minimisations  :   940
 total energy-change (2. order) :-0.1570316E-04  (-0.1501138E-04)
 number of electron    1199.9999789 magnetization 
 augmentation part      -32.0582466 magnetization 

  free energy =  -0.180291381478E+04  energy without entropy=  -0.180291381478E+04


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




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


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5978: real time      0.6014
    FORCOR:  cpu time      0.1264: real time      0.1268
    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  =     -1802.91381478 eV

  energy  without entropy=    -1802.91381478  energy(sigma->0) =    -1802.91381478
 
 d Force =-0.4330710E+00[-0.463E+00,-0.403E+00]  d Energy =-0.4332227E+00 0.152E-03
 d Force =-0.2154744E+01[-0.238E+01,-0.193E+01]  d Ewald  =-0.2154162E+01-0.582E-03


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


    POTLOK:  cpu time      0.0948: real time      0.0952


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.240647    1.301417
  FORCE total and by dimension   22.541198   10.603216
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.913815  see above
  kinetic energy EKIN   =        14.755899
  kin. lattice  EKIN_LAT=         0.000000  (temperature  381.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.157916 eV

  maximum distance moved by ions :      0.47E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.978
    WAVPRE:  cpu time      0.1839: real time      0.2220
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135768.40 KBytes
  max/ min on nodes  :       6973.10       4307.23

    ORTHCH:  cpu time      0.2232: real time      0.2246
     LOOP+:  cpu time      8.9697: real time      9.0805


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.1090: real time      2.1282
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.2336: real time      2.2536

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.3799623E+00  (-0.1215272E-01)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.0729481 magnetization 

  free energy =  -0.180253383676E+04  energy without entropy=  -0.180253383676E+04


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




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0620
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2361: real time      0.2378
  RMM-DIIS:  cpu time      1.0792: real time      1.0896
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4973: real time      1.5117

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6011008E-02  (-0.6031165E-02)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.0734288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7429
  0.7429

  free energy =  -0.180253984776E+04  energy without entropy=  -0.180253984776E+04


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




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2331: real time      0.2348
  RMM-DIIS:  cpu time      1.0931: real time      1.1015
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5082: real time      1.5196

 eigenvalue-minimisations  :  1610
 total energy-change (2. order) :-0.3567559E-03  (-0.4424422E-03)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.0736477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0850
  1.0850  1.0850

  free energy =  -0.180254020452E+04  energy without entropy=  -0.180254020452E+04


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




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.9015: real time      0.9085
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3100: real time      1.3197

 eigenvalue-minimisations  :  1287
 total energy-change (2. order) :-0.9606020E-04  (-0.1000817E-03)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.0737013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2370
  1.4812  1.4812  0.7485

  free energy =  -0.180254030058E+04  energy without entropy=  -0.180254030058E+04


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




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      0.6795: real time      0.6844
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0368: real time      1.0441

 eigenvalue-minimisations  :   937
 total energy-change (2. order) :-0.1604393E-04  (-0.1391983E-04)
 number of electron    1199.9999793 magnetization 
 augmentation part      -32.0737013 magnetization 

  free energy =  -0.180254031662E+04  energy without entropy=  -0.180254031662E+04


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




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


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6086: real time      0.6130
    FORCOR:  cpu time      0.1005: 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  =     -1802.54031662 eV

  energy  without entropy=    -1802.54031662  energy(sigma->0) =    -1802.54031662
 
 d Force =-0.3732883E+00[-0.404E+00,-0.343E+00]  d Energy =-0.3734982E+00 0.210E-03
 d Force =-0.1988435E+01[-0.221E+01,-0.176E+01]  d Ewald  =-0.1987970E+01-0.465E-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    14.580328    1.298342
  FORCE total and by dimension   22.487940   11.000708
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.540317  see above
  kinetic energy EKIN   =        14.382193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  372.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158124 eV

  maximum distance moved by ions :      0.45E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   429.371
 mean temperature <T/S>/<1/S>  :   429.371

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.960
    WAVPRE:  cpu time      0.1971: real time      0.2101
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135776.97 KBytes
  max/ min on nodes  :       6973.38       4306.77

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.9582: real time      9.0452


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.0901: real time      2.1065
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.2156: real time      2.2329

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.3251727E+00  (-0.9469754E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.0873376 magnetization 

  free energy =  -0.180221512784E+04  energy without entropy=  -0.180221512784E+04


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




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2290: real time      0.2308
  RMM-DIIS:  cpu time      1.0140: real time      1.0320
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4225: real time      1.4433

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5633245E-02  (-0.5730366E-02)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.0879859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8385
  0.8385

  free energy =  -0.180222076108E+04  energy without entropy=  -0.180222076108E+04


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




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.1472: real time      1.1556
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5564: real time      1.5676

 eigenvalue-minimisations  :  1668
 total energy-change (2. order) :-0.4413108E-03  (-0.5183853E-03)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.0882324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0424
  1.0424  1.0424

  free energy =  -0.180222120239E+04  energy without entropy=  -0.180222120239E+04


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




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      0.9152: real time      0.9219
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3251: real time      1.3345

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) :-0.9375685E-04  (-0.1022994E-03)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.0880566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0658
  1.2626  1.2626  0.6723

  free energy =  -0.180222129615E+04  energy without entropy=  -0.180222129615E+04


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




--------------------------------------- Iteration     51(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.6803: real time      0.6852
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0367: real time      1.0440

 eigenvalue-minimisations  :   940
 total energy-change (2. order) :-0.1565410E-04  (-0.1462367E-04)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.0880566 magnetization 

  free energy =  -0.180222131181E+04  energy without entropy=  -0.180222131181E+04


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




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


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5810: real time      0.5843
    FORCOR:  cpu time      0.1000: real time      0.1005
    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  =     -1802.22131181 eV

  energy  without entropy=    -1802.22131181  energy(sigma->0) =    -1802.22131181
 
 d Force =-0.3187469E+00[-0.351E+00,-0.287E+00]  d Energy =-0.3190048E+00 0.258E-03
 d Force =-0.1859779E+01[-0.209E+01,-0.163E+01]  d Ewald  =-0.1859472E+01-0.307E-03


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


    POTLOK:  cpu time      0.0758: real time      0.0865


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.767552    1.284711
  FORCE total and by dimension   22.251853   11.272805
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1802.221312  see above
  kinetic energy EKIN   =        14.062785
  kin. lattice  EKIN_LAT=         0.000000  (temperature  363.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158527 eV

  maximum distance moved by ions :      0.42E-02

 Prediction of Wavefunctions ALPHA= 1.941 BETA=-0.946
    WAVPRE:  cpu time      0.1852: real time      0.2309
    FEWALD:  cpu time      0.0070: real time      0.0072

 real space projection operators:
  total allocation   :     135770.56 KBytes
  max/ min on nodes  :       6972.02       4308.00

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.8890: real time      9.0214


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.1087: real time      2.1247
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2311: real time      2.2479

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.2780901E+00  (-0.7310325E-02)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1002019 magnetization 

  free energy =  -0.180194320607E+04  energy without entropy=  -0.180194320607E+04


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




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0856
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.0187: real time      1.0260
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4533: real time      1.4636

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4962467E-02  (-0.5010223E-02)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1009651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7443
  0.7443

  free energy =  -0.180194816854E+04  energy without entropy=  -0.180194816854E+04


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




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.1177: real time      1.1258
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5273: real time      1.5380

 eigenvalue-minimisations  :  1629
 total energy-change (2. order) :-0.3608831E-03  (-0.4319128E-03)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1012775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0666
  1.0666  1.0666

  free energy =  -0.180194852942E+04  energy without entropy=  -0.180194852942E+04


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




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0619
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      0.9522: real time      0.9591
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.3073: real time      1.3175

 eigenvalue-minimisations  :  1305
 total energy-change (2. order) :-0.8804764E-04  (-0.9954550E-04)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1012775 magnetization 

  free energy =  -0.180194861747E+04  energy without entropy=  -0.180194861747E+04


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




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


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5827: real time      0.5862
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.94861747 eV

  energy  without entropy=    -1801.94861747  energy(sigma->0) =    -1801.94861747
 
 d Force =-0.2723040E+00[-0.306E+00,-0.239E+00]  d Energy =-0.2726943E+00 0.390E-03
 d Force =-0.1781389E+01[-0.202E+01,-0.154E+01]  d Ewald  =-0.1781274E+01-0.115E-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    14.772190    1.261693
  FORCE total and by dimension   21.853157   11.396416
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.948617  see above
  kinetic energy EKIN   =        13.789690
  kin. lattice  EKIN_LAT=         0.000000  (temperature  356.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158927 eV

  maximum distance moved by ions :      0.40E-02

 Prediction of Wavefunctions ALPHA= 1.933 BETA=-0.938
    WAVPRE:  cpu time      0.1891: real time      0.1983
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135773.27 KBytes
  max/ min on nodes  :       6974.09       4309.08

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      7.8586: real time      7.9358


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.2130: real time      2.2296
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.3378: real time      2.3553

 eigenvalue-minimisations  :  2004
 total energy-change (2. order) : 0.2405459E+00  (-0.5002269E-02)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1111838 magnetization 

  free energy =  -0.180170798354E+04  energy without entropy=  -0.180170798338E+04


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




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0814
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.0458: real time      1.0538
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4757: real time      1.4865

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4599274E-02  (-0.4658291E-02)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1126907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6310
  0.6310

  free energy =  -0.180171258282E+04  energy without entropy=  -0.180171258263E+04


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




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2299: real time      0.2315
  RMM-DIIS:  cpu time      1.1526: real time      1.1613
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5619: real time      1.5735

 eigenvalue-minimisations  :  1692
 total energy-change (2. order) :-0.4615209E-03  (-0.5241598E-03)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1132918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0371
  1.0371  1.0371

  free energy =  -0.180171304434E+04  energy without entropy=  -0.180171304417E+04


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




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.8981: real time      0.9047
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2551: real time      1.2642

 eigenvalue-minimisations  :  1282
 total energy-change (2. order) :-0.6964210E-04  (-0.9285775E-04)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1132918 magnetization 

  free energy =  -0.180171311398E+04  energy without entropy=  -0.180171311382E+04


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




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


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0462: real time      0.0463
    FORNL :  cpu time      0.6246: real time      0.6306
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0500: real time      0.0534
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.71311398 eV

  energy  without entropy=    -1801.71311382  energy(sigma->0) =    -1801.71311390
 
 d Force =-0.2349900E+00[-0.270E+00,-0.200E+00]  d Energy =-0.2355035E+00 0.513E-03
 d Force =-0.1758063E+01[-0.201E+01,-0.151E+01]  d Ewald  =-0.1758143E+01 0.799E-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    14.615112    1.232175
  FORCE total and by dimension   21.341901   11.383795
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.713114  see above
  kinetic energy EKIN   =        13.553894
  kin. lattice  EKIN_LAT=         0.000000  (temperature  350.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159220 eV

  maximum distance moved by ions :      0.37E-02

 Prediction of Wavefunctions ALPHA= 1.929 BETA=-0.935
    WAVPRE:  cpu time      0.1835: real time      0.2169
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135774.72 KBytes
  max/ min on nodes  :       6975.48       4310.14

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.0176: real time      8.1234


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.2247: real time      2.2421
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.3486: real time      2.3671

 eigenvalue-minimisations  :  2148
 total energy-change (2. order) : 0.2110109E+00  (-0.4377926E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1216744 magnetization 

  free energy =  -0.180150203346E+04  energy without entropy=  -0.180150202739E+04


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




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0686: real time      0.0691
    SETDIJ:  cpu time      0.0141: real time      0.0142
    EDDIAG:  cpu time      0.2570: real time      0.2600
  RMM-DIIS:  cpu time      1.0213: real time      1.0289
    ORTHCH:  cpu time      0.0952: real time      0.0956
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5097: real time      1.5216

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3697647E-02  (-0.3813167E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1234993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7234
  0.7234

  free energy =  -0.180150573111E+04  energy without entropy=  -0.180150572439E+04


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




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0873
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2590: real time      0.2613
  RMM-DIIS:  cpu time      1.1039: real time      1.1125
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5708: real time      1.5831

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3075660E-03  (-0.3496898E-03)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1240047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0954
  1.0954  1.0954

  free energy =  -0.180150603867E+04  energy without entropy=  -0.180150603216E+04


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




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.9158: real time      0.9223
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2725: real time      1.2816

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.6367048E-04  (-0.7719099E-04)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1240047 magnetization 

  free energy =  -0.180150610234E+04  energy without entropy=  -0.180150609628E+04


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




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


    CHARGE:  cpu time      0.0484: real time      0.0487
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5832: real time      0.5868
    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  =     -1801.50610234 eV

  energy  without entropy=    -1801.50609628  energy(sigma->0) =    -1801.50609931
 
 d Force =-0.2063759E+00[-0.242E+00,-0.171E+00]  d Energy =-0.2070116E+00 0.636E-03
 d Force =-0.1787976E+01[-0.205E+01,-0.153E+01]  d Ewald  =-0.1788236E+01 0.260E-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    14.287506    1.197271
  FORCE total and by dimension   20.737340   11.229934
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.506102  see above
  kinetic energy EKIN   =        13.346750
  kin. lattice  EKIN_LAT=         0.000000  (temperature  345.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159352 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 1.930 BETA=-0.936
    WAVPRE:  cpu time      0.1917: real time      0.1986
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135776.32 KBytes
  max/ min on nodes  :       6975.73       4310.79

    ORTHCH:  cpu time      0.2219: real time      0.2332
     LOOP+:  cpu time      8.0657: real time      8.1447


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.1110: real time      2.1274
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.2350: real time      2.2523

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.1896952E+00  (-0.2481488E-02)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1324252 magnetization 

  free energy =  -0.180131634342E+04  energy without entropy=  -0.180131624519E+04


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




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2316: real time      0.2333
  RMM-DIIS:  cpu time      1.0215: real time      1.0293
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4344: real time      1.4452

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3268704E-02  (-0.3323006E-02)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1334592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7666
  0.7666

  free energy =  -0.180131961213E+04  energy without entropy=  -0.180131950480E+04


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




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2316
  RMM-DIIS:  cpu time      1.1397: real time      1.1538
    ORTHCH:  cpu time      0.0558: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5481: real time      1.5654

 eigenvalue-minimisations  :  1674
 total energy-change (2. order) :-0.3489462E-03  (-0.3895478E-03)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1337506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9675
  0.9675  0.9675

  free energy =  -0.180131996107E+04  energy without entropy=  -0.180131986170E+04


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




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      0.8748: real time      0.8809
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2317: real time      1.2403

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.5969328E-04  (-0.7315298E-04)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1337506 magnetization 

  free energy =  -0.180132002077E+04  energy without entropy=  -0.180131992266E+04


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




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


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5837: real time      0.5875
    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      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.32002077 eV

  energy  without entropy=    -1801.31992266  energy(sigma->0) =    -1801.31997171
 
 d Force =-0.1853787E+00[-0.222E+00,-0.149E+00]  d Energy =-0.1860816E+00 0.703E-03
 d Force =-0.1864790E+01[-0.213E+01,-0.160E+01]  d Ewald  =-0.1865204E+01 0.414E-03


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


    POTLOK:  cpu time      0.0746: real time      0.0749


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    13.822597    1.159365
  FORCE total and by dimension   20.080794   10.960176
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.320021  see above
  kinetic energy EKIN   =        13.160690
  kin. lattice  EKIN_LAT=         0.000000  (temperature  340.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159331 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 1.935 BETA=-0.941
    WAVPRE:  cpu time      0.1828: real time      0.2466
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135780.22 KBytes
  max/ min on nodes  :       6976.98       4310.02

    ORTHCH:  cpu time      0.2230: real time      0.2245
     LOOP+:  cpu time      7.7786: real time      7.9071


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.3998: real time      2.4194
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.5233: real time      2.5439

 eigenvalue-minimisations  :  2364
 total energy-change (2. order) : 0.1738378E+00  (-0.2610795E-02)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1413916 magnetization 

  free energy =  -0.180114612326E+04  energy without entropy=  -0.180114541938E+04


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




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0941: real time      0.0946
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.0675: real time      1.0756
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5125: real time      1.5236

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2657690E-02  (-0.2700191E-02)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1421613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7224
  0.7224

  free energy =  -0.180114878095E+04  energy without entropy=  -0.180114811319E+04


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




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0729: real time      0.0734
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2298
  RMM-DIIS:  cpu time      1.1152: real time      1.1270
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5379: real time      1.5525

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2602593E-03  (-0.2867554E-03)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1424710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9410
  0.9410  0.9410

  free energy =  -0.180114904121E+04  energy without entropy=  -0.180114835644E+04


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




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8834: real time      0.8901
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2407: real time      1.2498

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.5215158E-04  (-0.6216997E-04)
 number of electron    1199.9999802 magnetization 
 augmentation part      -32.1424710 magnetization 

  free energy =  -0.180114909337E+04  energy without entropy=  -0.180114845144E+04


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




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


    CHARGE:  cpu time      0.0683: real time      0.0696
    FORLOC:  cpu time      0.0524: real time      0.0526
    FORNL :  cpu time      0.6440: real time      0.6477
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.14909337 eV

  energy  without entropy=    -1801.14845144  energy(sigma->0) =    -1801.14877240
 
 d Force =-0.1703952E+00[-0.206E+00,-0.134E+00]  d Energy =-0.1709274E+00 0.532E-03
 d Force =-0.1979140E+01[-0.224E+01,-0.172E+01]  d Ewald  =-0.1979674E+01 0.534E-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    13.231432    1.119630
  FORCE total and by dimension   19.392558   10.581696
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.149093  see above
  kinetic energy EKIN   =        12.989707
  kin. lattice  EKIN_LAT=         0.000000  (temperature  336.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159387 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.942 BETA=-0.949
    WAVPRE:  cpu time      0.1922: real time      0.1983
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135783.34 KBytes
  max/ min on nodes  :       6978.23       4310.91

    ORTHCH:  cpu time      0.2234: real time      0.2248
     LOOP+:  cpu time      8.2485: real time      8.3218


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.4318: real time      2.4509
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.5562: real time      2.5764

 eigenvalue-minimisations  :  2316
 total energy-change (2. order) : 0.1627250E+00  (-0.1981961E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1495162 magnetization 

  free energy =  -0.180098631625E+04  energy without entropy=  -0.180098371185E+04


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




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.0576: real time      1.0719
    ORTHCH:  cpu time      0.0560: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4667: real time      1.4839

 eigenvalue-minimisations  :  1510
 total energy-change (2. order) :-0.2305740E-02  (-0.2365488E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1496581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6690
  0.6690

  free energy =  -0.180098862199E+04  energy without entropy=  -0.180098667663E+04


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




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0618
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2908: real time      0.2927
  RMM-DIIS:  cpu time      1.1260: real time      1.1356
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6028: real time      1.6163

 eigenvalue-minimisations  :  1636
 total energy-change (2. order) :-0.2506247E-03  (-0.2867309E-03)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1506640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5897
  0.5897  0.5897

  free energy =  -0.180098887262E+04  energy without entropy=  -0.180098645995E+04


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




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      0.8369: real time      0.8435
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1962: real time      1.2052

 eigenvalue-minimisations  :  1145
 total energy-change (2. order) :-0.4037592E-04  (-0.5495641E-04)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1506640 magnetization 

  free energy =  -0.180098891299E+04  energy without entropy=  -0.180098679939E+04


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




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


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5840: real time      0.5875
    FORCOR:  cpu time      0.1011: real time      0.1016
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.98891299 eV

  energy  without entropy=    -1800.98679939  energy(sigma->0) =    -1800.98785619
 
 d Force =-0.1596844E+00[-0.195E+00,-0.124E+00]  d Energy =-0.1601804E+00 0.496E-03
 d Force =-0.2120704E+01[-0.238E+01,-0.186E+01]  d Ewald  =-0.2121313E+01 0.608E-03


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


    POTLOK:  cpu time      0.0760: real time      0.0764


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.542825    1.079872
  FORCE total and by dimension   18.703925   10.115105
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.988913  see above
  kinetic energy EKIN   =        12.829532
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159381 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.951 BETA=-0.957
    WAVPRE:  cpu time      0.1881: real time      0.2031
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135783.04 KBytes
  max/ min on nodes  :       6979.20       4309.12

    ORTHCH:  cpu time      0.2221: real time      0.2235
     LOOP+:  cpu time      8.1587: real time      8.2438


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6346: real time      2.6550
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.7580: real time      2.7794

 eigenvalue-minimisations  :  2532
 total energy-change (2. order) : 0.1546754E+00  (-0.2383254E-02)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.1564178 magnetization 

  free energy =  -0.180083419719E+04  energy without entropy=  -0.180083003583E+04


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




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3454: real time      0.3475
  RMM-DIIS:  cpu time      2.5528: real time      2.5772
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0782: real time      3.1058

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2058589E-02  (-0.2075968E-02)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.1579464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5893
  0.5893

  free energy =  -0.180083625577E+04  energy without entropy=  -0.180083127682E+04


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




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2228: real time      0.2245
  RMM-DIIS:  cpu time      1.1014: real time      1.1100
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0702: real time      0.0706
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5228: real time      1.5345

 eigenvalue-minimisations  :  1622
 total energy-change (2. order) :-0.2369122E-03  (-0.2604075E-03)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.1568493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5091
  0.5091  0.5091

  free energy =  -0.180083649269E+04  energy without entropy=  -0.180083245057E+04


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




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time      0.5069: real time      0.5087
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.7107: real time      0.7142
  RMM-DIIS:  cpu time      0.8000: real time      0.8061
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.0857: real time      2.0975

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.4027080E-04  (-0.5064782E-04)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.1568493 magnetization 

  free energy =  -0.180083653296E+04  energy without entropy=  -0.180083192504E+04


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




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


    CHARGE:  cpu time      0.0505: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5844: real time      0.5879
    FORCOR:  cpu time      0.1011: real time      0.1017
    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  =     -1800.83653296 eV

  energy  without entropy=    -1800.83192504  energy(sigma->0) =    -1800.83422900
 
 d Force =-0.1519008E+00[-0.187E+00,-0.117E+00]  d Energy =-0.1523800E+00 0.479E-03
 d Force =-0.2279005E+01[-0.254E+01,-0.202E+01]  d Ewald  =-0.2279652E+01 0.647E-03


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


    POTLOK:  cpu time      0.0761: real time      0.0765


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.791496    1.041908
  FORCE total and by dimension   18.046372    9.588992
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.836533  see above
  kinetic energy EKIN   =        12.677238
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159295 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.967
    WAVPRE:  cpu time      0.1842: real time      0.2448
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135782.34 KBytes
  max/ min on nodes  :       6980.12       4311.31

    ORTHCH:  cpu time      0.2245: real time      0.2264
     LOOP+:  cpu time     10.7824: real time     10.9258


--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.5423: real time      2.5629
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.6676: real time      2.6891

 eigenvalue-minimisations  :  2532
 total energy-change (2. order) : 0.1486290E+00  (-0.2432729E-02)
 number of electron    1199.9999791 magnetization 
 augmentation part      -32.1623276 magnetization 

  free energy =  -0.180068786372E+04  energy without entropy=  -0.180068186148E+04


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




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1013: real time      0.1019
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2267: real time      0.2282
  RMM-DIIS:  cpu time      1.0224: real time      1.0303
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4724: real time      1.4831

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1916272E-02  (-0.1911582E-02)
 number of electron    1199.9999791 magnetization 
 augmentation part      -32.1650830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5244
  0.5244

  free energy =  -0.180068977999E+04  energy without entropy=  -0.180068166917E+04


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




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2270: real time      0.2287
  RMM-DIIS:  cpu time      1.1173: real time      1.1265
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5250: real time      1.5371

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2025242E-03  (-0.2617293E-03)
 number of electron    1199.9999791 magnetization 
 augmentation part      -32.1623846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3995
  0.4971  0.3020

  free energy =  -0.180068998252E+04  energy without entropy=  -0.180068430973E+04


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




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0724: real time      0.0734
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2292: real time      0.2309
  RMM-DIIS:  cpu time      0.8355: real time      0.8427
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2053: real time      1.2157

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.2231682E-06  (-0.5045667E-04)
 number of electron    1199.9999791 magnetization 
 augmentation part      -32.1623846 magnetization 

  free energy =  -0.180068998274E+04  energy without entropy=  -0.180068332356E+04


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




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


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5812: real time      0.5852
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1800.68998274 eV

  energy  without entropy=    -1800.68332356  energy(sigma->0) =    -1800.68665315
 
 d Force =-0.1461106E+00[-0.181E+00,-0.112E+00]  d Energy =-0.1465502E+00 0.440E-03
 d Force =-0.2444736E+01[-0.269E+01,-0.220E+01]  d Ewald  =-0.2445383E+01 0.647E-03


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


    POTLOK:  cpu time      0.0760: real time      0.0764


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.989332    1.006663
  FORCE total and by dimension   17.435910    9.007193
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.689983  see above
  kinetic energy EKIN   =        12.530817
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159166 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.969 BETA=-0.975
    WAVPRE:  cpu time      0.1927: real time      0.2000
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135775.71 KBytes
  max/ min on nodes  :       6979.87       4311.76

    ORTHCH:  cpu time      0.2235: real time      0.2253
     LOOP+:  cpu time      8.2095: real time      8.2814


--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7910: real time      2.8125
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9164: real time      2.9388

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1436888E+00  (-0.1761913E-02)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.1680566 magnetization 

  free energy =  -0.180054629375E+04  energy without entropy=  -0.180053812430E+04


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




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0812
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2656: real time      0.2675
  RMM-DIIS:  cpu time      1.0739: real time      1.0813
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5400: real time      1.5505

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1655116E-02  (-0.1607316E-02)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.1706297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4523
  0.4523

  free energy =  -0.180054794887E+04  energy without entropy=  -0.180053734603E+04


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




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      1.1087: real time      1.1169
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5183: real time      1.5292

 eigenvalue-minimisations  :  1636
 total energy-change (2. order) :-0.1667626E-03  (-0.2275452E-03)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.1673809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3665
  0.5044  0.2285

  free energy =  -0.180054811563E+04  energy without entropy=  -0.180054050552E+04


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




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      0.7997: real time      0.8059
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1577: real time      1.1663

 eigenvalue-minimisations  :  1090
 total energy-change (2. order) :-0.7418130E-06  (-0.4308416E-04)
 number of electron    1199.9999792 magnetization 
 augmentation part      -32.1673809 magnetization 

  free energy =  -0.180054811637E+04  energy without entropy=  -0.180053950461E+04


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




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


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0494: real time      0.0495
    FORNL :  cpu time      0.5840: real time      0.5876
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1800.54811637 eV

  energy  without entropy=    -1800.53950461  energy(sigma->0) =    -1800.54381049
 
 d Force =-0.1413971E+00[-0.175E+00,-0.108E+00]  d Energy =-0.1418664E+00 0.469E-03
 d Force =-0.2610605E+01[-0.285E+01,-0.237E+01]  d Ewald  =-0.2611227E+01 0.622E-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    10.168671    0.975486
  FORCE total and by dimension   16.895905    8.397117
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.548116  see above
  kinetic energy EKIN   =        12.389187
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158930 eV

  maximum distance moved by ions :      0.25E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   339.803
 mean temperature <T/S>/<1/S>  :   339.803

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.983
    WAVPRE:  cpu time      0.1967: real time      0.2342
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135778.68 KBytes
  max/ min on nodes  :       6981.65       4311.88

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.4918: real time      8.6090


--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9071: real time      2.9291
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0324: real time      3.0554

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1388505E+00  (-0.9973968E-03)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1722568 magnetization 

  free energy =  -0.180040926511E+04  energy without entropy=  -0.180039924633E+04


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




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2305
  RMM-DIIS:  cpu time      1.0473: real time      1.0548
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4565: real time      1.4670

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1609800E-02  (-0.1517600E-02)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1759223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3855
  0.3855

  free energy =  -0.180041087491E+04  energy without entropy=  -0.180039781201E+04


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




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.1822: real time      1.1908
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5890: real time      1.6006

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1266620E-03  (-0.3052922E-03)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1711782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3458
  0.4860  0.2057

  free energy =  -0.180041100157E+04  energy without entropy=  -0.180040210780E+04


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




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      0.7939: real time      0.7994
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1494: real time      1.1574

 eigenvalue-minimisations  :  1103
 total energy-change (2. order) : 0.4794595E-04  (-0.4707540E-04)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1711782 magnetization 

  free energy =  -0.180041095363E+04  energy without entropy=  -0.180040048096E+04


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




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


    CHARGE:  cpu time      0.0488: real time      0.0490
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5743: real time      0.5875
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.41095363 eV

  energy  without entropy=    -1800.40048096  energy(sigma->0) =    -1800.40571729
 
 d Force =-0.1369335E+00[-0.170E+00,-0.104E+00]  d Energy =-0.1371627E+00 0.229E-03
 d Force =-0.2770756E+01[-0.300E+01,-0.254E+01]  d Ewald  =-0.2771326E+01 0.570E-03


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


    POTLOK:  cpu time      0.0752: real time      0.0759


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.354877    0.948855
  FORCE total and by dimension   16.434643    7.780373
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.410954  see above
  kinetic energy EKIN   =        12.252077
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158877 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.988
    WAVPRE:  cpu time      0.1899: real time      0.1967
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135789.62 KBytes
  max/ min on nodes  :       6982.30       4311.86

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.5922: real time      8.6723


--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7094: real time      2.7291
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8336: real time      2.8543

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1340212E+00  (-0.1438032E-02)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1767832 magnetization 

  free energy =  -0.180027698037E+04  energy without entropy=  -0.180026527502E+04


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




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.0205: real time      1.0275
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4285: real time      1.4381

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.1330634E-02  (-0.1306386E-02)
 number of electron    1199.9999795 magnetization 
 augmentation part      -32.1784086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3677
  0.3677

  free energy =  -0.180027831100E+04  energy without entropy=  -0.180026423858E+04


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




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2271: real time      0.2297
  RMM-DIIS:  cpu time      1.0903: real time      1.0993
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4984: real time      1.5110

 eigenvalue-minimisations  :  1582
 total energy-change (2. order) :-0.1281113E-03  (-0.1948116E-03)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1750102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2857
  0.3935  0.1780

  free energy =  -0.180027843912E+04  energy without entropy=  -0.180026754850E+04


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




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      0.7598: real time      0.7892
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1153: real time      1.1471

 eigenvalue-minimisations  :  1070
 total energy-change (2. order) : 0.4950547E-05  (-0.3715212E-04)
 number of electron    1199.9999794 magnetization 
 augmentation part      -32.1750102 magnetization 

  free energy =  -0.180027843417E+04  energy without entropy=  -0.180026639317E+04


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




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


    CHARGE:  cpu time      0.0484: real time      0.0487
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5843: real time      0.5879
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.27843417 eV

  energy  without entropy=    -1800.26639317  energy(sigma->0) =    -1800.27241367
 
 d Force =-0.1323550E+00[-0.164E+00,-0.100E+00]  d Energy =-0.1325195E+00 0.164E-03
 d Force =-0.2921317E+01[-0.314E+01,-0.270E+01]  d Ewald  =-0.2921812E+01 0.496E-03


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


    POTLOK:  cpu time      0.0762: real time      0.0769


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.556922    0.926435
  FORCE total and by dimension   16.046328    7.154138
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.278434  see above
  kinetic energy EKIN   =        12.119579
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158855 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
    WAVPRE:  cpu time      0.1925: real time      0.1987
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135795.34 KBytes
  max/ min on nodes  :       6981.91       4311.95

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.2205: real time      8.3148


--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.9242: real time      2.9455
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0494: real time      3.0716

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.1289430E+00  (-0.1040201E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1790080 magnetization 

  free energy =  -0.180014949609E+04  energy without entropy=  -0.180013615313E+04


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




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0807
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.0244: real time      1.0314
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4547: real time      1.4645

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1169510E-02  (-0.1227650E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1799651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3856
  0.3856

  free energy =  -0.180015066560E+04  energy without entropy=  -0.180013672684E+04


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




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.1130: real time      1.1208
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5206: real time      1.5310

 eigenvalue-minimisations  :  1570
 total energy-change (2. order) :-0.1276814E-03  (-0.1826993E-03)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1782060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2371
  0.3153  0.1589

  free energy =  -0.180015079328E+04  energy without entropy=  -0.180013815947E+04


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




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2275: real time      0.2291
  RMM-DIIS:  cpu time      0.7485: real time      0.7539
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1037: real time      1.1116

 eigenvalue-minimisations  :  1037
 total energy-change (2. order) :-0.1302737E-04  (-0.3108892E-04)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1782060 magnetization 

  free energy =  -0.180015080631E+04  energy without entropy=  -0.180013742096E+04


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




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


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6043: real time      0.6078
    FORCOR:  cpu time      0.1002: real time      0.1005
    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  =     -1800.15080631 eV

  energy  without entropy=    -1800.13742096  energy(sigma->0) =    -1800.14411363
 
 d Force =-0.1274219E+00[-0.159E+00,-0.959E-01]  d Energy =-0.1276279E+00 0.206E-03
 d Force =-0.3059525E+01[-0.327E+01,-0.285E+01]  d Ewald  =-0.3059933E+01 0.408E-03


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


    POTLOK:  cpu time      0.0761: real time      0.0765


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.791274    0.908041
  FORCE total and by dimension   15.727725    6.537467
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.150806  see above
  kinetic energy EKIN   =        11.992039
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158767 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
    WAVPRE:  cpu time      0.1835: real time      0.2367
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135802.02 KBytes
  max/ min on nodes  :       6983.09       4312.26

    ORTHCH:  cpu time      0.2264: real time      0.2278
     LOOP+:  cpu time      8.4849: real time      8.5989


--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9938: real time      3.0192
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.1192: real time      3.1456

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.1238310E+00  (-0.9313612E-03)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1815920 magnetization 

  free energy =  -0.180002696228E+04  energy without entropy=  -0.180001305520E+04


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




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0634: real time      0.0647
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2366: real time      0.2382
  RMM-DIIS:  cpu time      1.0311: real time      1.0385
    ORTHCH:  cpu time      0.0571: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4526: real time      1.4637

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1294618E-02  (-0.1298625E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1840684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3108
  0.3108

  free energy =  -0.180002825689E+04  energy without entropy=  -0.180001121418E+04


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




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2321: real time      0.2337
  RMM-DIIS:  cpu time      1.1510: real time      1.1597
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5664: real time      1.5780

 eigenvalue-minimisations  :  1681
 total energy-change (2. order) :-0.1493539E-03  (-0.2602325E-03)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1791490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2803
  0.3923  0.1682

  free energy =  -0.180002840625E+04  energy without entropy=  -0.180001571266E+04


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




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.7629: real time      0.7682
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1201: real time      1.1278

 eigenvalue-minimisations  :  1047
 total energy-change (2. order) : 0.4228102E-04  (-0.3529646E-04)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1791490 magnetization 

  free energy =  -0.180002836397E+04  energy without entropy=  -0.180001398386E+04


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




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


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5846: real time      0.6219
    FORCOR:  cpu time      0.1147: real time      0.1155
    FORHAR:  cpu time      0.0652: real time      0.0656
    MIXING:  cpu time      0.0044: real time      0.0044
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.02836397 eV

  energy  without entropy=    -1800.01398386  energy(sigma->0) =    -1800.02117391
 
 d Force =-0.1223065E+00[-0.153E+00,-0.913E-01]  d Energy =-0.1224423E+00 0.136E-03
 d Force =-0.3183879E+01[-0.339E+01,-0.298E+01]  d Ewald  =-0.3184195E+01 0.316E-03


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


    POTLOK:  cpu time      0.0829: real time      0.0833


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.062543    0.893104
  FORCE total and by dimension   15.469013    5.926891
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.028364  see above
  kinetic energy EKIN   =        11.869618
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158746 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
    WAVPRE:  cpu time      0.1925: real time      0.1987
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135800.62 KBytes
  max/ min on nodes  :       6983.35       4312.34

    ORTHCH:  cpu time      0.2251: real time      0.2265
     LOOP+:  cpu time      8.6427: real time      8.7707


--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7693: real time      2.7896
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8938: real time      2.9151

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1187497E+00  (-0.1446369E-02)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1831042 magnetization 

  free energy =  -0.179990965652E+04  energy without entropy=  -0.179989435825E+04


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




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0117: real time      1.0291
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4229: real time      1.4431

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1150495E-02  (-0.1339415E-02)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1829354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5350
  0.5350

  free energy =  -0.179991080702E+04  energy without entropy=  -0.179989607144E+04


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




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.1094: real time      1.1196
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5196: real time      1.5324

 eigenvalue-minimisations  :  1635
 total energy-change (2. order) :-0.1012858E-03  (-0.2296368E-03)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1830269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4448
  0.4448  0.4448

  free energy =  -0.179991090830E+04  energy without entropy=  -0.179989533284E+04


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




--------------------------------------- Iteration     65(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2333: real time      0.2418
  RMM-DIIS:  cpu time      0.7845: real time      0.7898
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1451: real time      1.1598

 eigenvalue-minimisations  :  1066
 total energy-change (2. order) :-0.2835496E-04  (-0.3860653E-04)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1830269 magnetization 

  free energy =  -0.179991093666E+04  energy without entropy=  -0.179989639292E+04


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




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


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5810: real time      0.5846
    FORCOR:  cpu time      0.1011: real time      0.1016
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.91093666 eV

  energy  without entropy=    -1799.89639292  energy(sigma->0) =    -1799.90366479
 
 d Force =-0.1174393E+00[-0.148E+00,-0.866E-01]  d Energy =-0.1174273E+00-0.120E-04
 d Force =-0.3293950E+01[-0.349E+01,-0.310E+01]  d Ewald  =-0.3294166E+01 0.216E-03


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


    POTLOK:  cpu time      0.0762: real time      0.0769


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.370578    0.881723
  FORCE total and by dimension   15.271894    5.326091
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.910937  see above
  kinetic energy EKIN   =        11.752078
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158858 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
    WAVPRE:  cpu time      0.1915: real time      0.1983
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135806.50 KBytes
  max/ min on nodes  :       6982.95       4314.08

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      8.3197: real time      8.4058


--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0614
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7453: real time      2.7652
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8703: real time      2.8913

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1143477E+00  (-0.1371021E-02)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1848741 magnetization 

  free energy =  -0.179979656065E+04  energy without entropy=  -0.179978083436E+04


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




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0611
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.0182: real time      1.0256
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4295: real time      1.4406

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1047396E-02  (-0.1206736E-02)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1829844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6210
  0.6210

  free energy =  -0.179979760805E+04  energy without entropy=  -0.179978276587E+04


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




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0946: real time      0.0951
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      1.1261: real time      1.1341
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5680: real time      1.5786

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2225127E-03  (-0.2218968E-03)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1863404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4311
  0.6629  0.1992

  free energy =  -0.179979783056E+04  energy without entropy=  -0.179978015415E+04


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




--------------------------------------- Iteration     66(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      0.7999: real time      0.8056
    ORTHCH:  cpu time      0.0730: real time      0.0733
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1738: real time      1.1820

 eigenvalue-minimisations  :  1053
 total energy-change (2. order) : 0.5629535E-04  (-0.3896498E-04)
 number of electron    1199.9999800 magnetization 
 augmentation part      -32.1863404 magnetization 

  free energy =  -0.179979777426E+04  energy without entropy=  -0.179978287313E+04


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




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


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5833: real time      0.5868
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.79777426 eV

  energy  without entropy=    -1799.78287313  energy(sigma->0) =    -1799.79032370
 
 d Force =-0.1131022E+00[-0.144E+00,-0.824E-01]  d Energy =-0.1131624E+00 0.602E-04
 d Force =-0.3389677E+01[-0.358E+01,-0.320E+01]  d Ewald  =-0.3389794E+01 0.117E-03


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


    POTLOK:  cpu time      0.0758: real time      0.0762


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.721095    0.872689
  FORCE total and by dimension   15.115417    4.734427
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.797774  see above
  kinetic energy EKIN   =        11.638868
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158906 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
    WAVPRE:  cpu time      0.1912: real time      0.1970
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135807.28 KBytes
  max/ min on nodes  :       6982.55       4314.10

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.3821: real time      8.4488


--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9592: real time      2.9803
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0499: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0815: real time      3.1038

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1110541E+00  (-0.9422076E-03)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1839680 magnetization 

  free energy =  -0.179968677643E+04  energy without entropy=  -0.179967142036E+04


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




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2356: real time      0.2371
  RMM-DIIS:  cpu time      1.0578: real time      1.0645
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4755: real time      1.4849

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1000358E-02  (-0.1158546E-02)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1867165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5134
  0.5134

  free energy =  -0.179968777679E+04  energy without entropy=  -0.179967060767E+04


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




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0807
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.1461: real time      1.1540
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5792: real time      1.5899

 eigenvalue-minimisations  :  1686
 total energy-change (2. order) :-0.3302392E-03  (-0.2684201E-03)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1814812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4065
  0.6351  0.1780

  free energy =  -0.179968810703E+04  energy without entropy=  -0.179967524752E+04


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




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2340: real time      0.2355
  RMM-DIIS:  cpu time      0.7759: real time      0.7815
    ORTHCH:  cpu time      0.0694: real time      0.0697
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2045: real time      1.2127

 eigenvalue-minimisations  :  1045
 total energy-change (2. order) : 0.1504081E-03  (-0.3909337E-04)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1846044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4048
  0.5206  0.5206  0.1732

  free energy =  -0.179968795662E+04  energy without entropy=  -0.179967213271E+04


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




--------------------------------------- Iteration     67(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2380: real time      0.2395
  RMM-DIIS:  cpu time      0.6736: real time      0.6820
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0401: real time      1.0509

 eigenvalue-minimisations  :   934
 total energy-change (2. order) :-0.4798625E-05  (-0.9581135E-05)
 number of electron    1199.9999797 magnetization 
 augmentation part      -32.1846044 magnetization 

  free energy =  -0.179968796142E+04  energy without entropy=  -0.179967229665E+04


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




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


    CHARGE:  cpu time      0.0488: real time      0.0490
    FORLOC:  cpu time      0.0386: real time      0.0386
    FORNL :  cpu time      0.5851: real time      0.5883
    FORCOR:  cpu time      0.1004: real time      0.1007
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.68796142 eV

  energy  without entropy=    -1799.67229665  energy(sigma->0) =    -1799.68012903
 
 d Force =-0.1098591E+00[-0.141E+00,-0.788E-01]  d Energy =-0.1098128E+00-0.462E-04
 d Force =-0.3470996E+01[-0.365E+01,-0.329E+01]  d Ewald  =-0.3471017E+01 0.207E-04


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


    POTLOK:  cpu time      0.0792: real time      0.0795


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.801961    0.865982
  FORCE total and by dimension   14.999241    4.167189
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.687961  see above
  kinetic energy EKIN   =        11.528894
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159068 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
    WAVPRE:  cpu time      0.1893: real time      0.1983
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135816.22 KBytes
  max/ min on nodes  :       6984.05       4314.34

    ORTHCH:  cpu time      0.2268: real time      0.2281
     LOOP+:  cpu time      9.7405: real time      9.8212


--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8121: real time      2.8404
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9357: real time      2.9649

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1096560E+00  (-0.1419285E-02)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1862962 magnetization 

  free energy =  -0.179957830065E+04  energy without entropy=  -0.179956272952E+04


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




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0237: real time      1.0307
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4347: real time      1.4444

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1199503E-02  (-0.1309159E-02)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1847588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6687
  0.6687

  free energy =  -0.179957950015E+04  energy without entropy=  -0.179956450954E+04


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




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0786
    SETDIJ:  cpu time      0.0301: real time      0.0302
    EDDIAG:  cpu time      0.2393: real time      0.2407
  RMM-DIIS:  cpu time      1.1617: real time      1.1696
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6191: real time      1.6295

 eigenvalue-minimisations  :  1694
 total energy-change (2. order) :-0.2879905E-03  (-0.2644879E-03)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1867149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4143
  0.6346  0.1939

  free energy =  -0.179957978814E+04  energy without entropy=  -0.179956289744E+04


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




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.7745: real time      0.7896
    ORTHCH:  cpu time      0.0552: real time      0.0556
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1305: real time      1.1480

 eigenvalue-minimisations  :  1041
 total energy-change (2. order) : 0.1448249E-04  (-0.3619422E-04)
 number of electron    1199.9999799 magnetization 
 augmentation part      -32.1867149 magnetization 

  free energy =  -0.179957977366E+04  energy without entropy=  -0.179956457832E+04


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




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


    CHARGE:  cpu time      0.0491: real time      0.0493
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5812: real time      0.5846
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.57977366 eV

  energy  without entropy=    -1799.56457832  energy(sigma->0) =    -1799.57217599
 
 d Force =-0.1082596E+00[-0.140E+00,-0.768E-01]  d Energy =-0.1081878E+00-0.718E-04
 d Force =-0.3537907E+01[-0.371E+01,-0.336E+01]  d Ewald  =-0.3537833E+01-0.741E-04


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


    POTLOK:  cpu time      0.0761: real time      0.0764


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.952559    0.862980
  FORCE total and by dimension   14.947250    3.935814
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.579774  see above
  kinetic energy EKIN   =        11.420546
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159227 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.984
    WAVPRE:  cpu time      0.1901: real time      0.1969
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135810.45 KBytes
  max/ min on nodes  :       6984.62       4313.35

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.4793: real time      8.5627


--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.6977: real time      2.7169
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0513: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8230: real time      2.8434

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1097217E+00  (-0.1494374E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1849594 magnetization 

  free energy =  -0.179947006645E+04  energy without entropy=  -0.179945533834E+04


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




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      1.0214: real time      1.0283
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4288: real time      1.4384

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1118511E-02  (-0.1254184E-02)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1854046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5701
  0.5701

  free energy =  -0.179947118496E+04  energy without entropy=  -0.179945626329E+04


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




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      1.1263: real time      1.1339
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5333: real time      1.5433

 eigenvalue-minimisations  :  1625
 total energy-change (2. order) :-0.2022866E-03  (-0.2150665E-03)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1848479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5943
  0.5943  0.5943

  free energy =  -0.179947138725E+04  energy without entropy=  -0.179945685693E+04


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




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      0.7433: real time      0.7481
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0995: real time      1.1068

 eigenvalue-minimisations  :  1013
 total energy-change (2. order) :-0.2552891E-04  (-0.3144687E-04)
 number of electron    1199.9999798 magnetization 
 augmentation part      -32.1848479 magnetization 

  free energy =  -0.179947141278E+04  energy without entropy=  -0.179945585545E+04


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




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


    CHARGE:  cpu time      0.0486: real time      0.0489
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5828: real time      0.5860
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1799.47141278 eV

  energy  without entropy=    -1799.45585545  energy(sigma->0) =    -1799.46363412
 
 d Force =-0.1086193E+00[-0.141E+00,-0.763E-01]  d Energy =-0.1083609E+00-0.258E-03
 d Force =-0.3590247E+01[-0.376E+01,-0.342E+01]  d Ewald  =-0.3590084E+01-0.163E-03


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


    POTLOK:  cpu time      0.0760: real time      0.0763


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.118592    0.862527
  FORCE total and by dimension   14.939409    3.985508
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.471413  see above
  kinetic energy EKIN   =        11.311843
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159570 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.978
    WAVPRE:  cpu time      0.1927: real time      0.1985
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135813.01 KBytes
  max/ min on nodes  :       6984.00       4314.52

    ORTHCH:  cpu time      0.2242: real time      0.2258
     LOOP+:  cpu time      8.2334: real time      8.3144


--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8070: real time      2.8268
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9327: real time      2.9535

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1119066E+00  (-0.1306111E-02)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1855516 magnetization 

  free energy =  -0.179935948062E+04  energy without entropy=  -0.179934576122E+04


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




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0802
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      1.0402: real time      1.0473
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4685: real time      1.4783

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1064799E-02  (-0.1187951E-02)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1864643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5178
  0.5178

  free energy =  -0.179936054542E+04  energy without entropy=  -0.179934583764E+04


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




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0238: real time      0.0238
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.1278: real time      1.1359
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5498: real time      1.5604

 eigenvalue-minimisations  :  1620
 total energy-change (2. order) :-0.1832403E-03  (-0.1894269E-03)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1836352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3413
  0.4715  0.2110

  free energy =  -0.179936072866E+04  energy without entropy=  -0.179934824223E+04


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




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.8000: real time      0.8052
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1563: real time      1.1639

 eigenvalue-minimisations  :  1029
 total energy-change (2. order) : 0.2401050E-04  (-0.3072702E-04)
 number of electron    1199.9999801 magnetization 
 augmentation part      -32.1836352 magnetization 

  free energy =  -0.179936070465E+04  energy without entropy=  -0.179934664807E+04


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




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


    CHARGE:  cpu time      0.0932: real time      0.0935
    FORLOC:  cpu time      0.0427: real time      0.0428
    FORNL :  cpu time      0.5821: real time      0.5854
    FORCOR:  cpu time      0.1017: real time      0.1023
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.36070465 eV

  energy  without entropy=    -1799.34664807  energy(sigma->0) =    -1799.35367636
 
 d Force =-0.1110117E+00[-0.144E+00,-0.782E-01]  d Energy =-0.1107081E+00-0.304E-03
 d Force =-0.3627972E+01[-0.379E+01,-0.346E+01]  d Ewald  =-0.3627736E+01-0.236E-03


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


    POTLOK:  cpu time      0.0767: real time      0.0770


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.351686    0.866845
  FORCE total and by dimension   15.014193    4.095647
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.360705  see above
  kinetic energy EKIN   =        11.200792
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159912 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   302.948
 mean temperature <T/S>/<1/S>  :   302.948

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.975
    WAVPRE:  cpu time      0.1934: real time      0.2311
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135812.94 KBytes
  max/ min on nodes  :       6985.49       4315.52

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.4971: real time      8.5926


--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9283: real time      2.9491
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0544: real time      0.0547
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0552: real time      3.0769

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1161906E+00  (-0.1253102E-02)
 number of electron    1199.9999808 magnetization 
 augmentation part      -32.1859924 magnetization 

  free energy =  -0.179924453803E+04  energy without entropy=  -0.179923150053E+04


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




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0632
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2387: real time      0.2401
  RMM-DIIS:  cpu time      1.0372: real time      1.0441
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4601: real time      1.4705

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1060943E-02  (-0.1266594E-02)
 number of electron    1199.9999808 magnetization 
 augmentation part      -32.1833392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4525
  0.4525

  free energy =  -0.179924559897E+04  energy without entropy=  -0.179923482434E+04


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




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.1165: real time      1.1241
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5278: real time      1.5381

 eigenvalue-minimisations  :  1642
 total energy-change (2. order) :-0.2093629E-03  (-0.2186003E-03)
 number of electron    1199.9999808 magnetization 
 augmentation part      -32.1883646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3576
  0.5287  0.1865

  free energy =  -0.179924580833E+04  energy without entropy=  -0.179923090326E+04


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




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      0.7914: real time      0.8046
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1996: real time      1.2154

 eigenvalue-minimisations  :  1033
 total energy-change (2. order) : 0.1070513E-03  (-0.3325093E-04)
 number of electron    1199.9999808 magnetization 
 augmentation part      -32.1853997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5341
  0.7085  0.7085  0.1854

  free energy =  -0.179924570128E+04  energy without entropy=  -0.179923329454E+04


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




--------------------------------------- Iteration     71(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      0.6721: real time      0.6770
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0291: real time      1.0365

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.6246220E-05  (-0.9888291E-05)
 number of electron    1199.9999808 magnetization 
 augmentation part      -32.1853997 magnetization 

  free energy =  -0.179924569503E+04  energy without entropy=  -0.179923306528E+04


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




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


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5834: real time      0.5871
    FORCOR:  cpu time      0.1018: 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  =     -1799.24569503 eV

  energy  without entropy=    -1799.23306528  energy(sigma->0) =    -1799.23938016
 
 d Force =-0.1152608E+00[-0.149E+00,-0.814E-01]  d Energy =-0.1150096E+00-0.251E-03
 d Force =-0.3649882E+01[-0.381E+01,-0.349E+01]  d Ewald  =-0.3649573E+01-0.308E-03


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


    POTLOK:  cpu time      0.0758: 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     6.635436    0.874884
  FORCE total and by dimension   15.153433    4.345207
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.245695  see above
  kinetic energy EKIN   =        11.085527
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160168 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.965 BETA=-0.970
    WAVPRE:  cpu time      0.1836: real time      0.2134
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135810.56 KBytes
  max/ min on nodes  :       6985.49       4315.33

    ORTHCH:  cpu time      0.2215: real time      0.2230
     LOOP+:  cpu time      9.6076: real time      9.7282


--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.6756: real time      2.7043
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8007: real time      2.8304

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1228974E+00  (-0.1261017E-02)
 number of electron    1199.9999811 magnetization 
 augmentation part      -32.1857344 magnetization 

  free energy =  -0.179912280386E+04  energy without entropy=  -0.179911166905E+04


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




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.8630: real time      0.8662
  RMM-DIIS:  cpu time      1.0320: real time      1.0391
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.0756: real time      2.0870

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1189406E-02  (-0.1331089E-02)
 number of electron    1199.9999810 magnetization 
 augmentation part      -32.1848649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8527
  0.8527

  free energy =  -0.179912399327E+04  energy without entropy=  -0.179911416126E+04


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




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.1232: real time      1.1315
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5351: real time      1.5462

 eigenvalue-minimisations  :  1659
 total energy-change (2. order) :-0.3984151E-03  (-0.2714241E-03)
 number of electron    1199.9999810 magnetization 
 augmentation part      -32.1895283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5824
  0.9602  0.2047

  free energy =  -0.179912439168E+04  energy without entropy=  -0.179911036693E+04


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




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2329: real time      0.2344
  RMM-DIIS:  cpu time      0.7709: real time      0.7762
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.1838: real time      1.1916

 eigenvalue-minimisations  :  1078
 total energy-change (2. order) : 0.1937440E-03  (-0.4712605E-04)
 number of electron    1199.9999810 magnetization 
 augmentation part      -32.1852551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6690
  0.9080  0.9080  0.1910

  free energy =  -0.179912419794E+04  energy without entropy=  -0.179911362864E+04


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




--------------------------------------- Iteration     72(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      0.6761: real time      0.6809
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0359: real time      1.0430

 eigenvalue-minimisations  :   937
 total energy-change (2. order) :-0.5638693E-05  (-0.1325239E-04)
 number of electron    1199.9999810 magnetization 
 augmentation part      -32.1852551 magnetization 

  free energy =  -0.179912420358E+04  energy without entropy=  -0.179911340404E+04


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




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


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5857: real time      0.5890
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1799.12420358 eV

  energy  without entropy=    -1799.11340404  energy(sigma->0) =    -1799.11880381
 
 d Force =-0.1216549E+00[-0.157E+00,-0.867E-01]  d Energy =-0.1214915E+00-0.163E-03
 d Force =-0.3656053E+01[-0.382E+01,-0.350E+01]  d Ewald  =-0.3655683E+01-0.369E-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     6.999278    0.887415
  FORCE total and by dimension   15.370481    4.671637
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.124204  see above
  kinetic energy EKIN   =        10.963903
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160301 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.964
    WAVPRE:  cpu time      0.1840: real time      1.2276
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135811.93 KBytes
  max/ min on nodes  :       6984.46       4315.57

    ORTHCH:  cpu time      0.2241: real time      0.2253
     LOOP+:  cpu time      9.9693: real time     11.0900


--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8006: real time      2.8201
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.9247: real time      2.9451

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1312337E+00  (-0.1385823E-02)
 number of electron    1199.9999817 magnetization 
 augmentation part      -32.1855935 magnetization 

  free energy =  -0.179899296423E+04  energy without entropy=  -0.179898414776E+04


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




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0847: real time      0.0859
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2381: real time      0.2396
  RMM-DIIS:  cpu time      1.0217: real time      1.0287
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4642: real time      1.4744

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1126481E-02  (-0.1216729E-02)
 number of electron    1199.9999817 magnetization 
 augmentation part      -32.1855816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7300
  0.7300

  free energy =  -0.179899409071E+04  energy without entropy=  -0.179898526394E+04


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




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.1487: real time      1.1571
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5587: real time      1.5696

 eigenvalue-minimisations  :  1623
 total energy-change (2. order) :-0.1611342E-03  (-0.1934762E-03)
 number of electron    1199.9999817 magnetization 
 augmentation part      -32.1855963 magnetization 

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

  free energy =  -0.179899425185E+04  energy without entropy=  -0.179898541061E+04


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




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2313: real time      0.2330
  RMM-DIIS:  cpu time      0.7287: real time      0.7338
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0888: real time      1.0965

 eigenvalue-minimisations  :  1017
 total energy-change (2. order) :-0.1453438E-04  (-0.2857208E-04)
 number of electron    1199.9999817 magnetization 
 augmentation part      -32.1855963 magnetization 

  free energy =  -0.179899426638E+04  energy without entropy=  -0.179898552398E+04


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




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


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6108: real time      0.6142
    FORCOR:  cpu time      0.1001: real time      0.1005
    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  =     -1798.99426638 eV

  energy  without entropy=    -1798.98552398  energy(sigma->0) =    -1798.98989518
 
 d Force =-0.1301376E+00[-0.166E+00,-0.940E-01]  d Energy =-0.1299372E+00-0.200E-03
 d Force =-0.3647185E+01[-0.380E+01,-0.349E+01]  d Ewald  =-0.3646754E+01-0.431E-03


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


    POTLOK:  cpu time      0.0765: real time      0.0772


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.442760    0.904524
  FORCE total and by dimension   15.666818    5.081552
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.994266  see above
  kinetic energy EKIN   =        10.833849
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160418 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.960
    WAVPRE:  cpu time      0.1928: real time      0.1989
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135809.23 KBytes
  max/ min on nodes  :       6987.52       4315.66

    ORTHCH:  cpu time      0.2245: real time      0.2257
     LOOP+:  cpu time      8.4065: real time      8.4801


--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7956: real time      2.8159
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0510: real time      0.0515
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9215: real time      2.9430

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1415963E+00  (-0.1275466E-02)
 number of electron    1199.9999817 magnetization 
 augmentation part      -32.1860637 magnetization 

  free energy =  -0.179885265558E+04  energy without entropy=  -0.179884555921E+04


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




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0798
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2343: real time      0.2358
  RMM-DIIS:  cpu time      1.0283: real time      1.0352
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4645: real time      1.4740

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1178343E-02  (-0.1131776E-02)
 number of electron    1199.9999817 magnetization 
 augmentation part      -32.1839286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3465
  0.3465

  free energy =  -0.179885383392E+04  energy without entropy=  -0.179884884973E+04


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




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0619
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      1.0965: real time      1.1043
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5102: real time      1.5214

 eigenvalue-minimisations  :  1585
 total energy-change (2. order) :-0.6144220E-04  (-0.1804563E-03)
 number of electron    1199.9999817 magnetization 
 augmentation part      -32.1861118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2641
  0.2641  0.2641

  free energy =  -0.179885389537E+04  energy without entropy=  -0.179884722448E+04


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




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2827: real time      0.2843
  RMM-DIIS:  cpu time      0.7252: real time      0.7304
    ORTHCH:  cpu time      0.0545: real time      0.0548
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.1365: real time      1.1443

 eigenvalue-minimisations  :   999
 total energy-change (2. order) :-0.1869557E-04  (-0.2729111E-04)
 number of electron    1199.9999817 magnetization 
 augmentation part      -32.1861118 magnetization 

  free energy =  -0.179885391406E+04  energy without entropy=  -0.179884750833E+04


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




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


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6026: real time      0.6091
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0652: real time      0.0656
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.85391406 eV

  energy  without entropy=    -1798.84750833  energy(sigma->0) =    -1798.85071120
 
 d Force =-0.1406574E+00[-0.178E+00,-0.103E+00]  d Energy =-0.1403523E+00-0.305E-03
 d Force =-0.3622485E+01[-0.378E+01,-0.347E+01]  d Ewald  =-0.3622004E+01-0.481E-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     7.992218    0.926658
  FORCE total and by dimension   16.050182    5.597391
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.853914  see above
  kinetic energy EKIN   =        10.693329
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160585 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.956
    WAVPRE:  cpu time      0.2223: real time      0.2301
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135812.62 KBytes
  max/ min on nodes  :       6989.66       4315.10

    ORTHCH:  cpu time      0.2249: real time      0.2263
     LOOP+:  cpu time      8.4438: real time      8.5151


--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7402: real time      2.7603
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8650: real time      2.8860

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1534902E+00  (-0.8381655E-03)
 number of electron    1199.9999824 magnetization 
 augmentation part      -32.1864476 magnetization 

  free energy =  -0.179870040521E+04  energy without entropy=  -0.179869632266E+04


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




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.0127: real time      1.0300
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4243: real time      1.4444

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9361426E-03  (-0.9984117E-03)
 number of electron    1199.9999824 magnetization 
 augmentation part      -32.1860180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2571
  0.2571

  free energy =  -0.179870134135E+04  energy without entropy=  -0.179869722059E+04


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




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0832: real time      0.0838
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2278: real time      0.2303
  RMM-DIIS:  cpu time      1.0886: real time      1.0981
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5217: real time      1.5349

 eigenvalue-minimisations  :  1575
 total energy-change (2. order) :-0.1494390E-03  (-0.1583602E-03)
 number of electron    1199.9999824 magnetization 
 augmentation part      -32.1859793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6789
  0.6789  0.6789

  free energy =  -0.179870149079E+04  energy without entropy=  -0.179869742295E+04


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




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.7060: real time      0.7113
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0651: real time      1.0728

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.1101187E-04  (-0.2462098E-04)
 number of electron    1199.9999824 magnetization 
 augmentation part      -32.1859793 magnetization 

  free energy =  -0.179870150180E+04  energy without entropy=  -0.179869720746E+04


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




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


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5820: real time      0.5856
    FORCOR:  cpu time      0.1007: 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  =     -1798.70150180 eV

  energy  without entropy=    -1798.69720746  energy(sigma->0) =    -1798.69935463
 
 d Force =-0.1527631E+00[-0.192E+00,-0.114E+00]  d Energy =-0.1524123E+00-0.351E-03
 d Force =-0.3583570E+01[-0.374E+01,-0.343E+01]  d Ewald  =-0.3583049E+01-0.521E-03


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


    POTLOK:  cpu time      0.0760: real time      0.0763


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.646957    0.953314
  FORCE total and by dimension   16.511885    6.220732
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.701502  see above
  kinetic energy EKIN   =        10.540772
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160730 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.956
    WAVPRE:  cpu time      0.1832: real time      0.2306
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135809.63 KBytes
  max/ min on nodes  :       6988.80       4314.16

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.2071: real time      8.3266


--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.6350: real time      2.6549
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.7585: real time      2.7793

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.1665841E+00  (-0.7199268E-03)
 number of electron    1199.9999829 magnetization 
 augmentation part      -32.1852940 magnetization 

  free energy =  -0.179853490668E+04  energy without entropy=  -0.179853291559E+04


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




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0185: real time      1.0258
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4290: real time      1.4390

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9293495E-03  (-0.1058890E-02)
 number of electron    1199.9999829 magnetization 
 augmentation part      -32.1868869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5840
  0.5840

  free energy =  -0.179853583603E+04  energy without entropy=  -0.179853399495E+04


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




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0643
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2313: real time      0.2330
  RMM-DIIS:  cpu time      1.0653: real time      1.0734
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4770: real time      1.4912

 eigenvalue-minimisations  :  1558
 total energy-change (2. order) :-0.1092553E-03  (-0.1527513E-03)
 number of electron    1199.9999829 magnetization 
 augmentation part      -32.1870553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7477
  0.7477  0.7477

  free energy =  -0.179853594529E+04  energy without entropy=  -0.179853393239E+04


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




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.7086: real time      0.7141
    ORTHCH:  cpu time      0.0662: real time      0.0665
       DOS:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.0748: real time      1.0827

 eigenvalue-minimisations  :   986
 total energy-change (2. order) :-0.7875540E-05  (-0.2491852E-04)
 number of electron    1199.9999829 magnetization 
 augmentation part      -32.1870553 magnetization 

  free energy =  -0.179853595316E+04  energy without entropy=  -0.179853410221E+04


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




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


    CHARGE:  cpu time      0.0752: real time      0.0756
    FORLOC:  cpu time      0.0426: real time      0.0427
    FORNL :  cpu time      0.5965: real time      0.6003
    FORCOR:  cpu time      0.1006: real time      0.1011
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.53595316 eV

  energy  without entropy=    -1798.53410221  energy(sigma->0) =    -1798.53502769
 
 d Force =-0.1658960E+00[-0.206E+00,-0.126E+00]  d Energy =-0.1655486E+00-0.347E-03
 d Force =-0.3531822E+01[-0.368E+01,-0.338E+01]  d Ewald  =-0.3531280E+01-0.542E-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     9.433083    0.985595
  FORCE total and by dimension   17.071002    6.974298
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.535953  see above
  kinetic energy EKIN   =        10.375177
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160776 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.954 BETA=-0.961
    WAVPRE:  cpu time      0.1921: real time      0.1982
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135802.84 KBytes
  max/ min on nodes  :       6990.17       4314.75

    ORTHCH:  cpu time      0.2227: real time      0.2246
     LOOP+:  cpu time      8.1227: real time      8.2119


--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.0272: real time      3.0508
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1517: real time      3.1762

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1797324E+00  (-0.4837857E-03)
 number of electron    1199.9999831 magnetization 
 augmentation part      -32.1889093 magnetization 

  free energy =  -0.179835621292E+04  energy without entropy=  -0.179835535539E+04


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




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0820
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.0458: real time      1.0527
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      1.4783: real time      1.4878

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8547206E-03  (-0.9981068E-03)
 number of electron    1199.9999831 magnetization 
 augmentation part      -32.1870669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8190
  0.8190

  free energy =  -0.179835706764E+04  energy without entropy=  -0.179835659080E+04


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




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2281
  RMM-DIIS:  cpu time      1.1023: real time      1.1121
    ORTHCH:  cpu time      0.0878: real time      0.0883
       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      1.5489: real time      1.5615

 eigenvalue-minimisations  :  1596
 total energy-change (2. order) :-0.1252680E-03  (-0.1793328E-03)
 number of electron    1199.9999831 magnetization 
 augmentation part      -32.1879735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7453
  0.7453  0.7453

  free energy =  -0.179835719291E+04  energy without entropy=  -0.179835654365E+04


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




--------------------------------------- Iteration     77(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2258: real time      0.2276
  RMM-DIIS:  cpu time      0.7056: real time      0.7108
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0595: real time      1.0673

 eigenvalue-minimisations  :   986
 total energy-change (2. order) :-0.1665885E-04  (-0.2635999E-04)
 number of electron    1199.9999831 magnetization 
 augmentation part      -32.1879735 magnetization 

  free energy =  -0.179835720957E+04  energy without entropy=  -0.179835663038E+04


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




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


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0499: real time      0.0500
    FORNL :  cpu time      0.6135: real time      0.6171
    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  =     -1798.35720957 eV

  energy  without entropy=    -1798.35663038  energy(sigma->0) =    -1798.35691997
 
 d Force =-0.1790417E+00[-0.220E+00,-0.138E+00]  d Energy =-0.1787436E+00-0.298E-03
 d Force =-0.3469185E+01[-0.362E+01,-0.332E+01]  d Ewald  =-0.3468646E+01-0.539E-03


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


    POTLOK:  cpu time      0.0758: real time      0.0762


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.310677    1.022576
  FORCE total and by dimension   17.711542    7.826846
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.357210  see above
  kinetic energy EKIN   =        10.196567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160643 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.977
    WAVPRE:  cpu time      0.1857: real time      0.2386
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135798.34 KBytes
  max/ min on nodes  :       6992.30       4315.43

    ORTHCH:  cpu time      0.2363: real time      0.2376
     LOOP+:  cpu time      8.6296: real time      8.7459


--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8601: real time      2.8815
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9841: real time      3.0065

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1909977E+00  (-0.1007424E-02)
 number of electron    1199.9999833 magnetization 
 augmentation part      -32.1890362 magnetization 

  free energy =  -0.179816619519E+04  energy without entropy=  -0.179816609785E+04


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




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.0465: real time      1.0542
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4581: real time      1.4684

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9933537E-03  (-0.1050501E-02)
 number of electron    1199.9999833 magnetization 
 augmentation part      -32.1897306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7479
  0.7479

  free energy =  -0.179816718854E+04  energy without entropy=  -0.179816708863E+04


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




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2297
  RMM-DIIS:  cpu time      1.0649: real time      1.0755
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4749: real time      1.4881

 eigenvalue-minimisations  :  1538
 total energy-change (2. order) :-0.1280470E-03  (-0.1504008E-03)
 number of electron    1199.9999833 magnetization 
 augmentation part      -32.1896025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6609
  0.6609  0.6609

  free energy =  -0.179816731659E+04  energy without entropy=  -0.179816721140E+04


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




--------------------------------------- Iteration     78(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      0.7132: real time      0.7182
    ORTHCH:  cpu time      0.0511: real time      0.0576
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0635: real time      1.0769

 eigenvalue-minimisations  :   993
 total energy-change (2. order) :-0.1819657E-04  (-0.2599237E-04)
 number of electron    1199.9999833 magnetization 
 augmentation part      -32.1896025 magnetization 

  free energy =  -0.179816733479E+04  energy without entropy=  -0.179816723077E+04


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




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


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5816: real time      0.5847
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.16733479 eV

  energy  without entropy=    -1798.16723077  energy(sigma->0) =    -1798.16728278
 
 d Force =-0.1900926E+00[-0.232E+00,-0.148E+00]  d Energy =-0.1898748E+00-0.218E-03
 d Force =-0.3396160E+01[-0.354E+01,-0.325E+01]  d Ewald  =-0.3395656E+01-0.505E-03


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


    POTLOK:  cpu time      0.0747: real time      0.0753


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    11.269813    1.064231
  FORCE total and by dimension   18.433015    8.765726
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.167335  see above
  kinetic energy EKIN   =        10.007074
  kin. lattice  EKIN_LAT=         0.000000  (temperature  258.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160261 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.2029: real time      0.2180
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135812.05 KBytes
  max/ min on nodes  :       6994.36       4315.60

    ORTHCH:  cpu time      0.2217: real time      0.2229
     LOOP+:  cpu time      8.3288: real time      8.4315


--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.6800: real time      2.6992
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8045: real time      2.8245

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1970693E+00  (-0.7178918E-03)
 number of electron    1199.9999831 magnetization 
 augmentation part      -32.1918395 magnetization 

  free energy =  -0.179797024729E+04  energy without entropy=  -0.179797023763E+04


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




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0182: real time      1.0247
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4292: real time      1.4383

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8990821E-03  (-0.9444391E-03)
 number of electron    1199.9999831 magnetization 
 augmentation part      -32.1913552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5783
  0.5783

  free energy =  -0.179797114637E+04  energy without entropy=  -0.179797113517E+04


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




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      1.0424: real time      1.0519
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4506: real time      1.4627

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1192843E-03  (-0.1355578E-03)
 number of electron    1199.9999831 magnetization 
 augmentation part      -32.1914363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7428
  0.7428  0.7428

  free energy =  -0.179797126565E+04  energy without entropy=  -0.179797125472E+04


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




--------------------------------------- Iteration     79(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2255: real time      0.2268
  RMM-DIIS:  cpu time      0.7066: real time      0.7118
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0596: real time      1.0670

 eigenvalue-minimisations  :   965
 total energy-change (2. order) :-0.1377153E-04  (-0.2177718E-04)
 number of electron    1199.9999831 magnetization 
 augmentation part      -32.1914363 magnetization 

  free energy =  -0.179797127943E+04  energy without entropy=  -0.179797126819E+04


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




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


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5835: real time      0.5866
    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  =     -1797.97127943 eV

  energy  without entropy=    -1797.97126819  energy(sigma->0) =    -1797.97127381
 
 d Force =-0.1962107E+00[-0.237E+00,-0.155E+00]  d Energy =-0.1960554E+00-0.155E-03
 d Force =-0.3313576E+01[-0.345E+01,-0.317E+01]  d Ewald  =-0.3313130E+01-0.446E-03


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


    POTLOK:  cpu time      0.0764: real time      0.0769


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


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.267859    1.109697
  FORCE total and by dimension   19.220514    9.747609
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.971279  see above
  kinetic energy EKIN   =         9.811651
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159628 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.024 BETA=-1.033
    WAVPRE:  cpu time      0.1823: real time      0.2255
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135812.88 KBytes
  max/ min on nodes  :       6995.75       4315.98

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.0782: real time      8.1794


--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.6576: real time      2.6776
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.7818: real time      2.8028

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1948102E+00  (-0.8788948E-03)
 number of electron    1199.9999835 magnetization 
 augmentation part      -32.1938645 magnetization 

  free energy =  -0.179777645545E+04  energy without entropy=  -0.179777645484E+04


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




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.0779: real time      1.0851
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4864: real time      1.4974

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1031065E-02  (-0.1094565E-02)
 number of electron    1199.9999835 magnetization 
 augmentation part      -32.1938552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6764
  0.6764

  free energy =  -0.179777748651E+04  energy without entropy=  -0.179777748575E+04


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




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0801
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2251: real time      0.2267
  RMM-DIIS:  cpu time      1.0983: real time      1.1063
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0642: real time      0.0646
    MIXING:  cpu time      0.0052: real time      0.0053
    --------------------------------------------
      LOOP:  cpu time      1.5401: real time      1.5519

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1641882E-03  (-0.1796118E-03)
 number of electron    1199.9999835 magnetization 
 augmentation part      -32.1937060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9583
  0.9583  0.9583

  free energy =  -0.179777765070E+04  energy without entropy=  -0.179777764994E+04


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




--------------------------------------- Iteration     80(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0753
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2444: real time      0.2460
  RMM-DIIS:  cpu time      0.7440: real time      0.7492
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1311: real time      1.1389

 eigenvalue-minimisations  :   990
 total energy-change (2. order) :-0.9585492E-05  (-0.2741896E-04)
 number of electron    1199.9999835 magnetization 
 augmentation part      -32.1937060 magnetization 

  free energy =  -0.179777766029E+04  energy without entropy=  -0.179777765952E+04


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




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


    CHARGE:  cpu time      0.0506: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5830: real time      0.5865
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.77766029 eV

  energy  without entropy=    -1797.77765952  energy(sigma->0) =    -1797.77765990
 
 d Force =-0.1936417E+00[-0.233E+00,-0.154E+00]  d Energy =-0.1936191E+00-0.226E-04
 d Force =-0.3221766E+01[-0.336E+01,-0.309E+01]  d Ewald  =-0.3221415E+01-0.351E-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    13.230006    1.155828
  FORCE total and by dimension   20.019520   10.699129
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.777660  see above
  kinetic energy EKIN   =         9.618946
  kin. lattice  EKIN_LAT=         0.000000  (temperature  248.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158715 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   269.417
 mean temperature <T/S>/<1/S>  :   269.417

 Prediction of Wavefunctions ALPHA= 2.048 BETA=-1.057
    WAVPRE:  cpu time      0.1975: real time      0.2114
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135819.95 KBytes
  max/ min on nodes  :       6996.59       4315.02

    ORTHCH:  cpu time      0.2234: real time      0.2248
     LOOP+:  cpu time      8.2867: real time      8.3971


--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.9345: real time      2.9560
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0609: real time      3.0834

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1800430E+00  (-0.1597546E-02)
 number of electron    1199.9999841 magnetization 
 augmentation part      -32.1969209 magnetization 

  free energy =  -0.179759760767E+04  energy without entropy=  -0.179759760764E+04


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




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2275: real time      0.2292
  RMM-DIIS:  cpu time      1.0644: real time      1.0743
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4727: real time      1.4854

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1224486E-02  (-0.1282824E-02)
 number of electron    1199.9999841 magnetization 
 augmentation part      -32.1961841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6986
  0.6986

  free energy =  -0.179759883216E+04  energy without entropy=  -0.179759883213E+04


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




--------------------------------------- Iteration     81(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0844: real time      0.0850
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.0936: real time      1.1015
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5279: real time      1.5385

 eigenvalue-minimisations  :  1603
 total energy-change (2. order) :-0.1737388E-03  (-0.1901524E-03)
 number of electron    1199.9999841 magnetization 
 augmentation part      -32.1958628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8885
  0.8885  0.8885

  free energy =  -0.179759900590E+04  energy without entropy=  -0.179759900587E+04


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




--------------------------------------- Iteration     81(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0615
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2268: real time      0.2283
  RMM-DIIS:  cpu time      0.7380: real time      0.7431
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0944: real time      1.1028

 eigenvalue-minimisations  :  1022
 total energy-change (2. order) :-0.1743865E-04  (-0.3058125E-04)
 number of electron    1199.9999841 magnetization 
 augmentation part      -32.1958628 magnetization 

  free energy =  -0.179759902334E+04  energy without entropy=  -0.179759902330E+04


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




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


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6221: real time      0.6256
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.59902334 eV

  energy  without entropy=    -1797.59902330  energy(sigma->0) =    -1797.59902332
 
 d Force =-0.1786922E+00[-0.215E+00,-0.142E+00]  d Energy =-0.1786369E+00-0.553E-04
 d Force =-0.3122194E+01[-0.325E+01,-0.299E+01]  d Ewald  =-0.3121941E+01-0.253E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: 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    14.051244    1.197113
  FORCE total and by dimension   20.734599   11.521913
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.599023  see above
  kinetic energy EKIN   =         9.441209
  kin. lattice  EKIN_LAT=         0.000000  (temperature  244.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.157814 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.056 BETA=-1.064
    WAVPRE:  cpu time      0.1923: real time      0.1994
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135822.12 KBytes
  max/ min on nodes  :       6998.31       4315.64

    ORTHCH:  cpu time      0.2248: real time      0.2262
     LOOP+:  cpu time      8.5387: real time      8.6188


--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8258: real time      2.8454
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9493: real time      2.9697

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1511036E+00  (-0.1116390E-02)
 number of electron    1199.9999843 magnetization 
 augmentation part      -32.1989112 magnetization 

  free energy =  -0.179744790226E+04  energy without entropy=  -0.179744790226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0224: real time      1.0297
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0569: real time      0.0670
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4372: real time      1.4572

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.1095265E-02  (-0.1116436E-02)
 number of electron    1199.9999843 magnetization 
 augmentation part      -32.1981904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6049
  0.6049

  free energy =  -0.179744899753E+04  energy without entropy=  -0.179744899753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      1.1121: real time      1.1201
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5210: real time      1.5318

 eigenvalue-minimisations  :  1602
 total energy-change (2. order) :-0.1809833E-03  (-0.1930898E-03)
 number of electron    1199.9999843 magnetization 
 augmentation part      -32.1977556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8104
  0.8104  0.8104

  free energy =  -0.179744917851E+04  energy without entropy=  -0.179744917851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1188: real time      0.1196
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2223: real time      0.2237
  RMM-DIIS:  cpu time      0.7077: real time      0.7127
    ORTHCH:  cpu time      0.0566: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1171: real time      1.1248

 eigenvalue-minimisations  :   986
 total energy-change (2. order) :-0.1786595E-04  (-0.2895929E-04)
 number of electron    1199.9999843 magnetization 
 augmentation part      -32.1977556 magnetization 

  free energy =  -0.179744919638E+04  energy without entropy=  -0.179744919638E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5832: real time      0.5865
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.44919638 eV

  energy  without entropy=    -1797.44919638  energy(sigma->0) =    -1797.44919638
 
 d Force =-0.1497875E+00[-0.183E+00,-0.117E+00]  d Energy =-0.1498270E+00 0.395E-04
 d Force =-0.3017800E+01[-0.315E+01,-0.289E+01]  d Ewald  =-0.3017651E+01-0.149E-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    14.639296    1.227767
  FORCE total and by dimension   21.265548   12.127854
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.449196  see above
  kinetic energy EKIN   =         9.292207
  kin. lattice  EKIN_LAT=         0.000000  (temperature  240.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.156990 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.047 BETA=-1.053
    WAVPRE:  cpu time      0.1929: real time      0.1988
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135821.38 KBytes
  max/ min on nodes  :       6998.16       4315.24

    ORTHCH:  cpu time      0.2210: real time      0.2223
     LOOP+:  cpu time      8.3682: real time      8.4432


--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0106: real time      0.0107
     EDDAV:  cpu time      2.7327: real time      2.7521
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8558: real time      2.8762

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1098319E+00  (-0.1409923E-02)
 number of electron    1199.9999845 magnetization 
 augmentation part      -32.2006584 magnetization 

  free energy =  -0.179733934659E+04  energy without entropy=  -0.179733934659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.0189: real time      1.0261
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4303: real time      1.4401

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9605529E-03  (-0.1003446E-02)
 number of electron    1199.9999845 magnetization 
 augmentation part      -32.1999626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7038
  0.7038

  free energy =  -0.179734030714E+04  energy without entropy=  -0.179734030714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.0983: real time      1.1081
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5083: real time      1.5207

 eigenvalue-minimisations  :  1598
 total energy-change (2. order) :-0.1685451E-03  (-0.1751084E-03)
 number of electron    1199.9999845 magnetization 
 augmentation part      -32.1994916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8737
  0.8737  0.8737

  free energy =  -0.179734047569E+04  energy without entropy=  -0.179734047569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0811
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2268: real time      0.2283
  RMM-DIIS:  cpu time      0.7216: real time      0.7265
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0781: real time      1.1047

 eigenvalue-minimisations  :   991
 total energy-change (2. order) :-0.1746821E-04  (-0.2640216E-04)
 number of electron    1199.9999845 magnetization 
 augmentation part      -32.1994916 magnetization 

  free energy =  -0.179734049316E+04  energy without entropy=  -0.179734049316E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5845: real time      0.5878
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0613: real time      0.0615
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.34049316 eV

  energy  without entropy=    -1797.34049316  energy(sigma->0) =    -1797.34049316
 
 d Force =-0.1085963E+00[-0.139E+00,-0.783E-01]  d Energy =-0.1087032E+00 0.107E-03
 d Force =-0.2914943E+01[-0.305E+01,-0.278E+01]  d Ewald  =-0.2914863E+01-0.797E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0971: 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    14.893273    1.241386
  FORCE total and by dimension   21.501445   12.424151
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.340493  see above
  kinetic energy EKIN   =         9.183998
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.156495 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.023 BETA=-1.029
    WAVPRE:  cpu time      0.2063: real time      0.2132
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135821.20 KBytes
  max/ min on nodes  :       6997.92       4315.86

    ORTHCH:  cpu time      0.2252: real time      0.2264
     LOOP+:  cpu time      8.2642: real time      8.3500


--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.9419: real time      2.9625
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0654: real time      3.0868

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.6193087E-01  (-0.9603413E-03)
 number of electron    1199.9999852 magnetization 
 augmentation part      -32.2011775 magnetization 

  free energy =  -0.179727854481E+04  energy without entropy=  -0.179727854481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.0219: real time      1.0292
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4330: real time      1.4429

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8589154E-03  (-0.8843495E-03)
 number of electron    1199.9999852 magnetization 
 augmentation part      -32.2006654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6346
  0.6346

  free energy =  -0.179727940373E+04  energy without entropy=  -0.179727940373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0795: real time      0.0802
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2892: real time      0.2908
  RMM-DIIS:  cpu time      1.1058: real time      1.1136
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5961: real time      1.6070

 eigenvalue-minimisations  :  1601
 total energy-change (2. order) :-0.1742412E-03  (-0.1805081E-03)
 number of electron    1199.9999852 magnetization 
 augmentation part      -32.2003163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6935
  0.6935  0.6935

  free energy =  -0.179727957797E+04  energy without entropy=  -0.179727957797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      0.7546: real time      0.7616
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1124: real time      1.1217

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1745152E-04  (-0.2490269E-04)
 number of electron    1199.9999852 magnetization 
 augmentation part      -32.2003163 magnetization 

  free energy =  -0.179727959542E+04  energy without entropy=  -0.179727959542E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0509
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5826: real time      0.5860
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0009: real time      0.0009
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.27959542 eV

  energy  without entropy=    -1797.27959542  energy(sigma->0) =    -1797.27959542
 
 d Force =-0.6084288E-01[-0.903E-01,-0.313E-01]  d Energy =-0.6089773E-01 0.549E-04
 d Force =-0.2822413E+01[-0.296E+01,-0.269E+01]  d Ewald  =-0.2822369E+01-0.437E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.764035    1.234499
  FORCE total and by dimension   21.382154   12.363667
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.279595  see above
  kinetic energy EKIN   =         9.123006
  kin. lattice  EKIN_LAT=         0.000000  (temperature  236.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.156589 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
    WAVPRE:  cpu time      0.2468: real time      0.2529
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135824.65 KBytes
  max/ min on nodes  :       6998.32       4316.56

    ORTHCH:  cpu time      0.2344: real time      0.2358
     LOOP+:  cpu time      8.6144: real time      8.6823


--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8207: real time      2.8408
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9459: real time      2.9669

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1557685E-01  (-0.1014334E-02)
 number of electron    1199.9999861 magnetization 
 augmentation part      -32.2007812 magnetization 

  free energy =  -0.179726400112E+04  energy without entropy=  -0.179726400112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0619
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2317: real time      0.2334
  RMM-DIIS:  cpu time      1.0216: real time      1.0283
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4344: real time      1.4445

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7568936E-03  (-0.7741027E-03)
 number of electron    1199.9999861 magnetization 
 augmentation part      -32.2010034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5407
  0.5407

  free energy =  -0.179726475801E+04  energy without entropy=  -0.179726475801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.1766: real time      1.1860
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5847: real time      1.5967

 eigenvalue-minimisations  :  1547
 total energy-change (2. order) :-0.1549814E-03  (-0.1576356E-03)
 number of electron    1199.9999861 magnetization 
 augmentation part      -32.2009724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6618
  0.6618  0.6618

  free energy =  -0.179726491299E+04  energy without entropy=  -0.179726491299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2278: real time      0.2296
  RMM-DIIS:  cpu time      0.6896: real time      0.6944
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0447: real time      1.0521

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1820494E-04  (-0.2312491E-04)
 number of electron    1199.9999861 magnetization 
 augmentation part      -32.2009724 magnetization 

  free energy =  -0.179726493120E+04  energy without entropy=  -0.179726493120E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5833: real time      0.5867
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.26493120 eV

  energy  without entropy=    -1797.26493120  energy(sigma->0) =    -1797.26493120
 
 d Force =-0.1462848E-01[-0.452E-01, 0.160E-01]  d Energy =-0.1466422E-01 0.357E-04
 d Force =-0.2750136E+01[-0.289E+01,-0.261E+01]  d Ewald  =-0.2750119E+01-0.173E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    14.236745    1.206842
  FORCE total and by dimension   20.903120   11.931440
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.264931  see above
  kinetic energy EKIN   =         9.107688
  kin. lattice  EKIN_LAT=         0.000000  (temperature  235.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.157243 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.967
    WAVPRE:  cpu time      0.1942: real time      0.2002
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135825.05 KBytes
  max/ min on nodes  :       6998.88       4316.94

    ORTHCH:  cpu time      0.2252: real time      0.2266
     LOOP+:  cpu time      8.3554: real time      8.4216


--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7128: real time      2.7430
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0498: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8359: real time      2.8671

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2086464E-01  (-0.6699614E-03)
 number of electron    1199.9999868 magnetization 
 augmentation part      -32.2007643 magnetization 

  free energy =  -0.179728577764E+04  energy without entropy=  -0.179728577764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2312: real time      0.2333
  RMM-DIIS:  cpu time      1.0260: real time      1.0334
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4383: real time      1.4489

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6901464E-03  (-0.7203831E-03)
 number of electron    1199.9999868 magnetization 
 augmentation part      -32.2008767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5748
  0.5748

  free energy =  -0.179728646778E+04  energy without entropy=  -0.179728646778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.0917: real time      1.0999
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5013: real time      1.5122

 eigenvalue-minimisations  :  1602
 total energy-change (2. order) :-0.1796672E-03  (-0.1846529E-03)
 number of electron    1199.9999868 magnetization 
 augmentation part      -32.2008169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7652
  0.7652  0.7652

  free energy =  -0.179728664745E+04  energy without entropy=  -0.179728664745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      0.6854: real time      0.6903
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0429: real time      1.0502

 eigenvalue-minimisations  :   956
 total energy-change (2. order) :-0.1114694E-04  (-0.2079378E-04)
 number of electron    1199.9999868 magnetization 
 augmentation part      -32.2008169 magnetization 

  free energy =  -0.179728665860E+04  energy without entropy=  -0.179728665860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5837: real time      0.5871
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.28665860 eV

  energy  without entropy=    -1797.28665860  energy(sigma->0) =    -1797.28665860
 
 d Force = 0.2181745E-01[-0.119E-01, 0.556E-01]  d Energy = 0.2172740E-01 0.901E-04
 d Force =-0.2705798E+01[-0.286E+01,-0.255E+01]  d Ewald  =-0.2705814E+01 0.164E-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    13.348435    1.161859
  FORCE total and by dimension   20.123995   11.165001
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.286659  see above
  kinetic energy EKIN   =         9.128427
  kin. lattice  EKIN_LAT=         0.000000  (temperature  236.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158232 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.933 BETA=-0.939
    WAVPRE:  cpu time      0.1939: real time      0.2003
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135826.79 KBytes
  max/ min on nodes  :       6998.70       4316.27

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.1640: real time      8.2408


--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7074: real time      2.7272
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8313: real time      2.8522

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4158444E-01  (-0.1107461E-02)
 number of electron    1199.9999869 magnetization 
 augmentation part      -32.1996392 magnetization 

  free energy =  -0.179732823189E+04  energy without entropy=  -0.179732823189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.0557: real time      1.0628
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4689: real time      1.4787

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7537908E-03  (-0.7896897E-03)
 number of electron    1199.9999869 magnetization 
 augmentation part      -32.2003231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6357
  0.6357

  free energy =  -0.179732898568E+04  energy without entropy=  -0.179732898568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2454: real time      0.2469
  RMM-DIIS:  cpu time      1.0787: real time      1.0871
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5056: real time      1.5176

 eigenvalue-minimisations  :  1567
 total energy-change (2. order) :-0.1524148E-03  (-0.1600869E-03)
 number of electron    1199.9999869 magnetization 
 augmentation part      -32.2003436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7622
  0.7622  0.7622

  free energy =  -0.179732913809E+04  energy without entropy=  -0.179732913809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0805: real time      0.0824
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      0.7286: real time      0.7341
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1071: real time      1.1164

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1540362E-04  (-0.2321211E-04)
 number of electron    1199.9999869 magnetization 
 augmentation part      -32.2003436 magnetization 

  free energy =  -0.179732915350E+04  energy without entropy=  -0.179732915350E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6379: real time      0.6418
    FORCOR:  cpu time      0.1001: real time      0.1005
    FORHAR:  cpu time      0.0630: real time      0.0632
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.32915350 eV

  energy  without entropy=    -1797.32915350  energy(sigma->0) =    -1797.32915350
 
 d Force = 0.4265584E-01[ 0.508E-02, 0.802E-01]  d Energy = 0.4249490E-01 0.161E-03
 d Force =-0.2691557E+01[-0.286E+01,-0.252E+01]  d Ewald  =-0.2691618E+01 0.616E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    12.191902    1.107392
  FORCE total and by dimension   19.180595   10.151545
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.329153  see above
  kinetic energy EKIN   =         9.169876
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159277 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.914 BETA=-0.921
    WAVPRE:  cpu time      0.1906: real time      0.1978
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135826.73 KBytes
  max/ min on nodes  :       6996.68       4315.27

    ORTHCH:  cpu time      0.2242: real time      0.2261
     LOOP+:  cpu time      8.3215: real time      8.4191


--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7448: real time      2.7654
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8686: real time      2.8901

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4538359E-01  (-0.8376063E-03)
 number of electron    1199.9999867 magnetization 
 augmentation part      -32.1985704 magnetization 

  free energy =  -0.179737452168E+04  energy without entropy=  -0.179737452168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.0227: real time      1.0297
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4320: real time      1.4416

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7638379E-03  (-0.7919515E-03)
 number of electron    1199.9999867 magnetization 
 augmentation part      -32.1992130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6398
  0.6398

  free energy =  -0.179737528552E+04  energy without entropy=  -0.179737528552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2951: real time      0.2973
  RMM-DIIS:  cpu time      1.0745: real time      1.0838
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5502: real time      1.5629

 eigenvalue-minimisations  :  1563
 total energy-change (2. order) :-0.1492831E-03  (-0.1587623E-03)
 number of electron    1199.9999867 magnetization 
 augmentation part      -32.1992659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7092
  0.7092  0.7092

  free energy =  -0.179737543480E+04  energy without entropy=  -0.179737543480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0907: real time      0.0912
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      0.7015: real time      0.7065
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0922: real time      1.0995

 eigenvalue-minimisations  :   963
 total energy-change (2. order) :-0.1395644E-04  (-0.2122647E-04)
 number of electron    1199.9999867 magnetization 
 augmentation part      -32.1992659 magnetization 

  free energy =  -0.179737544876E+04  energy without entropy=  -0.179737544876E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0517
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5833: real time      0.5867
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0505: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.37544876 eV

  energy  without entropy=    -1797.37544876  energy(sigma->0) =    -1797.37544876
 
 d Force = 0.4653986E-01[ 0.549E-02, 0.876E-01]  d Energy = 0.4629526E-01 0.245E-03
 d Force =-0.2702127E+01[-0.288E+01,-0.252E+01]  d Ewald  =-0.2702243E+01 0.116E-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    10.848956    1.050597
  FORCE total and by dimension   18.196879    8.972144
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.375449  see above
  kinetic energy EKIN   =         9.215319
  kin. lattice  EKIN_LAT=         0.000000  (temperature  238.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160130 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.909 BETA=-0.917
    WAVPRE:  cpu time      0.1926: real time      0.1983
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135831.67 KBytes
  max/ min on nodes  :       6996.49       4317.34

    ORTHCH:  cpu time      0.2658: real time      0.2674
     LOOP+:  cpu time      8.3329: real time      8.4011


--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8185: real time      2.8391
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9413: real time      2.9628

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3481041E-01  (-0.9818878E-03)
 number of electron    1199.9999868 magnetization 
 augmentation part      -32.1973337 magnetization 

  free energy =  -0.179741024522E+04  energy without entropy=  -0.179741024522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2318: real time      0.2334
  RMM-DIIS:  cpu time      1.0626: real time      1.0694
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0508: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4751: real time      1.4849

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8454984E-03  (-0.8818463E-03)
 number of electron    1199.9999868 magnetization 
 augmentation part      -32.1980057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6088
  0.6088

  free energy =  -0.179741109071E+04  energy without entropy=  -0.179741109071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.0556: real time      1.0752
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4667: real time      1.4890

 eigenvalue-minimisations  :  1553
 total energy-change (2. order) :-0.1414686E-03  (-0.1544913E-03)
 number of electron    1199.9999868 magnetization 
 augmentation part      -32.1979278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7329
  0.7329  0.7329

  free energy =  -0.179741123218E+04  energy without entropy=  -0.179741123218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.6966: real time      0.7016
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0553: real time      1.0626

 eigenvalue-minimisations  :   969
 total energy-change (2. order) :-0.1405369E-04  (-0.2296019E-04)
 number of electron    1199.9999868 magnetization 
 augmentation part      -32.1979278 magnetization 

  free energy =  -0.179741124624E+04  energy without entropy=  -0.179741124624E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5832: real time      0.5867
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.41124624 eV

  energy  without entropy=    -1797.41124624  energy(sigma->0) =    -1797.41124624
 
 d Force = 0.3613200E-01[-0.696E-02, 0.792E-01]  d Energy = 0.3579748E-01 0.335E-03
 d Force =-0.2725717E+01[-0.292E+01,-0.254E+01]  d Ewald  =-0.2725895E+01 0.178E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.444894    0.999553
  FORCE total and by dimension   17.312773    7.743932
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.411246  see above
  kinetic energy EKIN   =         9.250639
  kin. lattice  EKIN_LAT=         0.000000  (temperature  239.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160608 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.922 BETA=-0.931
    WAVPRE:  cpu time      0.1835: real time      0.2234
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135839.25 KBytes
  max/ min on nodes  :       6995.84       4316.84

    ORTHCH:  cpu time      0.2241: real time      0.2253
     LOOP+:  cpu time      8.2728: real time      8.3825


--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0613
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7434: real time      2.7627
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8682: real time      2.8883

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1506235E-01  (-0.1021964E-02)
 number of electron    1199.9999871 magnetization 
 augmentation part      -32.1956306 magnetization 

  free energy =  -0.179742629453E+04  energy without entropy=  -0.179742629453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0888
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.0227: real time      1.0298
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4623: real time      1.4722

 eigenvalue-minimisations  :  1511
 total energy-change (2. order) :-0.8650506E-03  (-0.8988232E-03)
 number of electron    1199.9999871 magnetization 
 augmentation part      -32.1963549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5752
  0.5752

  free energy =  -0.179742715958E+04  energy without entropy=  -0.179742715958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0797: real time      1.0874
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4894: real time      1.4997

 eigenvalue-minimisations  :  1570
 total energy-change (2. order) :-0.1538120E-03  (-0.1648763E-03)
 number of electron    1199.9999871 magnetization 
 augmentation part      -32.1963536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  0.7733  0.7733

  free energy =  -0.179742731340E+04  energy without entropy=  -0.179742731340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2316
  RMM-DIIS:  cpu time      0.6991: real time      0.7038
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.0577: real time      1.0650

 eigenvalue-minimisations  :   974
 total energy-change (2. order) :-0.1486063E-04  (-0.2458120E-04)
 number of electron    1199.9999871 magnetization 
 augmentation part      -32.1963536 magnetization 

  free energy =  -0.179742732826E+04  energy without entropy=  -0.179742732826E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5824: real time      0.5860
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.42732826 eV

  energy  without entropy=    -1797.42732826  energy(sigma->0) =    -1797.42732826
 
 d Force = 0.1655274E-01[-0.272E-01, 0.603E-01]  d Energy = 0.1608202E-01 0.471E-03
 d Force =-0.2746580E+01[-0.294E+01,-0.255E+01]  d Ewald  =-0.2746799E+01 0.218E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.033160    0.957654
  FORCE total and by dimension   16.587057    6.519766
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.427328  see above
  kinetic energy EKIN   =         9.266710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  239.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160618 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   238.503
 mean temperature <T/S>/<1/S>  :   238.503

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.960
    WAVPRE:  cpu time      0.1966: real time      0.2109
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135834.22 KBytes
  max/ min on nodes  :       6996.57       4317.50

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.2246: real time      8.2969


--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8498: real time      2.8709
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9720: real time      2.9940

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.8120593E-02  (-0.1566039E-02)
 number of electron    1199.9999878 magnetization 
 augmentation part      -32.1941840 magnetization 

  free energy =  -0.179741919280E+04  energy without entropy=  -0.179741919280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2868: real time      0.2885
  RMM-DIIS:  cpu time      1.0678: real time      1.0749
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5331: real time      1.5430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9443924E-03  (-0.9841352E-03)
 number of electron    1199.9999878 magnetization 
 augmentation part      -32.1946457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5960
  0.5960

  free energy =  -0.179742013719E+04  energy without entropy=  -0.179742013719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2296: real time      0.2336
  RMM-DIIS:  cpu time      1.0805: real time      1.0881
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0820: real time      0.0824
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5220: real time      1.5347

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1664624E-03  (-0.1772900E-03)
 number of electron    1199.9999878 magnetization 
 augmentation part      -32.1944029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  0.7701  0.7701

  free energy =  -0.179742030366E+04  energy without entropy=  -0.179742030366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0832
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2826: real time      0.2841
  RMM-DIIS:  cpu time      0.7226: real time      0.7276
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1560: real time      1.1636

 eigenvalue-minimisations  :   996
 total energy-change (2. order) :-0.1826411E-04  (-0.2692576E-04)
 number of electron    1199.9999878 magnetization 
 augmentation part      -32.1944029 magnetization 

  free energy =  -0.179742032192E+04  energy without entropy=  -0.179742032192E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5842: real time      0.5875
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0013: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.42032192 eV

  energy  without entropy=    -1797.42032192  energy(sigma->0) =    -1797.42032192
 
 d Force =-0.6548343E-02[-0.493E-01, 0.362E-01]  d Energy =-0.7006334E-02 0.458E-03
 d Force =-0.2749113E+01[-0.295E+01,-0.255E+01]  d Ewald  =-0.2749343E+01 0.230E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1051: real time      0.1067


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.424411    0.926953
  FORCE total and by dimension   16.055302    5.836709
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.420322  see above
  kinetic energy EKIN   =         9.259988
  kin. lattice  EKIN_LAT=         0.000000  (temperature  239.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160334 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1908: real time      0.1990
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135830.70 KBytes
  max/ min on nodes  :       6995.92       4318.12

    ORTHCH:  cpu time      0.2250: real time      0.2262
     LOOP+:  cpu time      8.5674: real time      8.6392


--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.9065: real time      2.9271
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0312: real time      3.0528

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.2977617E-01  (-0.1248317E-02)
 number of electron    1199.9999885 magnetization 
 augmentation part      -32.1924751 magnetization 

  free energy =  -0.179739052749E+04  energy without entropy=  -0.179739052749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2414: real time      0.2429
  RMM-DIIS:  cpu time      1.0340: real time      1.0412
    ORTHCH:  cpu time      0.0574: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4585: real time      1.4683

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1002616E-02  (-0.1031727E-02)
 number of electron    1199.9999885 magnetization 
 augmentation part      -32.1926240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6406
  0.6406

  free energy =  -0.179739153011E+04  energy without entropy=  -0.179739153011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0611
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2341: real time      0.2358
  RMM-DIIS:  cpu time      1.1503: real time      1.1581
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5651: real time      1.5764

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2362786E-03  (-0.2412243E-03)
 number of electron    1199.9999885 magnetization 
 augmentation part      -32.1923699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7343
  0.7343  0.7343

  free energy =  -0.179739176639E+04  energy without entropy=  -0.179739176639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0853
    SETDIJ:  cpu time      0.0182: real time      0.0183
    EDDIAG:  cpu time      0.2321: real time      0.2338
  RMM-DIIS:  cpu time      0.7246: real time      0.7296
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1163: real time      1.1241

 eigenvalue-minimisations  :  1004
 total energy-change (2. order) :-0.2313067E-04  (-0.2895674E-04)
 number of electron    1199.9999885 magnetization 
 augmentation part      -32.1923699 magnetization 

  free energy =  -0.179739178952E+04  energy without entropy=  -0.179739178952E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.7206: real time      0.7243
    FORCOR:  cpu time      0.5245: real time      0.5263
    FORHAR:  cpu time      0.4198: real time      0.4210
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.39178952 eV

  energy  without entropy=    -1797.39178952  energy(sigma->0) =    -1797.39178952
 
 d Force =-0.2810756E-01[-0.689E-01, 0.127E-01]  d Energy =-0.2853240E-01 0.425E-03
 d Force =-0.2720219E+01[-0.292E+01,-0.252E+01]  d Ewald  =-0.2720433E+01 0.213E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.327250    0.906708
  FORCE total and by dimension   15.704643    5.812227
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.391790  see above
  kinetic energy EKIN   =         9.231936
  kin. lattice  EKIN_LAT=         0.000000  (temperature  238.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159853 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.017
    WAVPRE:  cpu time      0.1932: real time      0.2000
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135829.83 KBytes
  max/ min on nodes  :       6996.87       4318.54

    ORTHCH:  cpu time      0.2207: real time      0.2219
     LOOP+:  cpu time      9.4455: real time      9.5150


--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8459: real time      2.8764
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.9705: real time      3.0019

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.4650783E-01  (-0.1345216E-02)
 number of electron    1199.9999891 magnetization 
 augmentation part      -32.1908992 magnetization 

  free energy =  -0.179734525855E+04  energy without entropy=  -0.179734525855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.0216: real time      1.0287
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4345: real time      1.4445

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9574294E-03  (-0.9857892E-03)
 number of electron    1199.9999891 magnetization 
 augmentation part      -32.1904554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6196
  0.6196

  free energy =  -0.179734621598E+04  energy without entropy=  -0.179734621598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.1752: real time      1.1834
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5839: real time      1.5947

 eigenvalue-minimisations  :  1697
 total energy-change (2. order) :-0.2334072E-03  (-0.2396414E-03)
 number of electron    1199.9999891 magnetization 
 augmentation part      -32.1898525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6295
  0.6295  0.6295

  free energy =  -0.179734644939E+04  energy without entropy=  -0.179734644939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.7196: real time      0.7246
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.0769: real time      1.0842

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2269938E-04  (-0.2834801E-04)
 number of electron    1199.9999891 magnetization 
 augmentation part      -32.1898525 magnetization 

  free energy =  -0.179734647209E+04  energy without entropy=  -0.179734647209E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5837: real time      0.5872
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.34647209 eV

  energy  without entropy=    -1797.34647209  energy(sigma->0) =    -1797.34647209
 
 d Force =-0.4490605E-01[-0.834E-01,-0.645E-02]  d Energy =-0.4531743E-01 0.411E-03
 d Force =-0.2650912E+01[-0.285E+01,-0.246E+01]  d Ewald  =-0.2651089E+01 0.176E-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     7.207216    0.894181
  FORCE total and by dimension   15.487666    5.771750
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.346472  see above
  kinetic energy EKIN   =         9.187218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159254 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.029
    WAVPRE:  cpu time      0.1821: real time      0.2275
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135829.90 KBytes
  max/ min on nodes  :       6997.27       4317.98

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      8.3990: real time      8.5142


--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8008: real time      2.8207
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9248: real time      2.9457

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.5654946E-01  (-0.1218844E-02)
 number of electron    1199.9999894 magnetization 
 augmentation part      -32.1879329 magnetization 

  free energy =  -0.179728989993E+04  energy without entropy=  -0.179728989993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2304: real time      0.2321
  RMM-DIIS:  cpu time      1.0581: real time      1.0653
    ORTHCH:  cpu time      0.0687: real time      0.0691
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4821: real time      1.4921

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8047891E-03  (-0.8214881E-03)
 number of electron    1199.9999894 magnetization 
 augmentation part      -32.1876523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5430
  0.5430

  free energy =  -0.179729070472E+04  energy without entropy=  -0.179729070472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0617
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2294: real time      0.2321
  RMM-DIIS:  cpu time      1.1024: real time      1.1112
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5116: real time      1.5250

 eigenvalue-minimisations  :  1591
 total energy-change (2. order) :-0.1675616E-03  (-0.1708291E-03)
 number of electron    1199.9999894 magnetization 
 augmentation part      -32.1873120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6097
  0.6097  0.6097

  free energy =  -0.179729087228E+04  energy without entropy=  -0.179729087228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0803
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2283: real time      0.2300
  RMM-DIIS:  cpu time      0.7293: real time      0.7342
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1033: real time      1.1124

 eigenvalue-minimisations  :   979
 total energy-change (2. order) :-0.1999473E-04  (-0.2494235E-04)
 number of electron    1199.9999894 magnetization 
 augmentation part      -32.1873120 magnetization 

  free energy =  -0.179729089228E+04  energy without entropy=  -0.179729089228E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0381: real time      0.0384
    FORNL :  cpu time      0.6091: real time      0.6123
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.29089228 eV

  energy  without entropy=    -1797.29089228  energy(sigma->0) =    -1797.29089228
 
 d Force =-0.5524887E-01[-0.911E-01,-0.194E-01]  d Energy =-0.5557981E-01 0.331E-03
 d Force =-0.2537586E+01[-0.273E+01,-0.235E+01]  d Ewald  =-0.2537710E+01 0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.071477    0.887097
  FORCE total and by dimension   15.364963    5.728070
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.290892  see above
  kinetic energy EKIN   =         9.132210
  kin. lattice  EKIN_LAT=         0.000000  (temperature  236.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158683 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.024 BETA=-1.031
    WAVPRE:  cpu time      0.1923: real time      0.1984
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135833.87 KBytes
  max/ min on nodes  :       6998.91       4317.06

    ORTHCH:  cpu time      0.2251: real time      0.2266
     LOOP+:  cpu time      8.3915: real time      8.4599


--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7215: real time      2.7410
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8463: real time      2.8668

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.6036607E-01  (-0.1066026E-02)
 number of electron    1199.9999891 magnetization 
 augmentation part      -32.1850905 magnetization 

  free energy =  -0.179723050621E+04  energy without entropy=  -0.179723050621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.0196: real time      1.0266
    ORTHCH:  cpu time      0.0756: real time      0.0764
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0787: real time      0.0791
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      1.4787: real time      1.4889

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8057747E-03  (-0.8306614E-03)
 number of electron    1199.9999891 magnetization 
 augmentation part      -32.1846024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5695
  0.5695

  free energy =  -0.179723131199E+04  energy without entropy=  -0.179723131199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2408: real time      0.2424
  RMM-DIIS:  cpu time      1.0918: real time      1.1027
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5150: real time      1.5287

 eigenvalue-minimisations  :  1597
 total energy-change (2. order) :-0.1678594E-03  (-0.1711469E-03)
 number of electron    1199.9999891 magnetization 
 augmentation part      -32.1841196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6927
  0.6927  0.6927

  free energy =  -0.179723147984E+04  energy without entropy=  -0.179723147984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0812
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      0.7143: real time      0.7197
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0934: real time      1.1011

 eigenvalue-minimisations  :   983
 total energy-change (2. order) :-0.1973451E-04  (-0.2611603E-04)
 number of electron    1199.9999891 magnetization 
 augmentation part      -32.1841196 magnetization 

  free energy =  -0.179723149958E+04  energy without entropy=  -0.179723149958E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0492
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5853: real time      0.5885
    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  =     -1797.23149958 eV

  energy  without entropy=    -1797.23149958  energy(sigma->0) =    -1797.23149958
 
 d Force =-0.5914970E-01[-0.931E-01,-0.252E-01]  d Energy =-0.5939270E-01 0.243E-03
 d Force =-0.2381270E+01[-0.257E+01,-0.219E+01]  d Ewald  =-0.2381344E+01 0.741E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.914525    0.883064
  FORCE total and by dimension   15.295116    5.672172
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.231500  see above
  kinetic energy EKIN   =         9.073293
  kin. lattice  EKIN_LAT=         0.000000  (temperature  234.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158206 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.026
    WAVPRE:  cpu time      0.2365: real time      0.2432
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135834.29 KBytes
  max/ min on nodes  :       6996.96       4317.68

    ORTHCH:  cpu time      0.2255: real time      0.2270
     LOOP+:  cpu time      8.3304: real time      8.4137


--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8078: real time      2.8319
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9313: real time      2.9563

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5919804E-01  (-0.1074414E-02)
 number of electron    1199.9999886 magnetization 
 augmentation part      -32.1810989 magnetization 

  free energy =  -0.179717228180E+04  energy without entropy=  -0.179717228180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2922: real time      0.2939
  RMM-DIIS:  cpu time      1.0202: real time      1.0277
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4936: real time      1.5038

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.9706900E-03  (-0.9999470E-03)
 number of electron    1199.9999886 magnetization 
 augmentation part      -32.1810146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6392
  0.6392

  free energy =  -0.179717325249E+04  energy without entropy=  -0.179717325249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2287: real time      0.2310
  RMM-DIIS:  cpu time      1.1831: real time      1.2031
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5924: real time      1.6159

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.2710384E-03  (-0.2715897E-03)
 number of electron    1199.9999886 magnetization 
 augmentation part      -32.1808868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6875
  0.6875  0.6875

  free energy =  -0.179717352353E+04  energy without entropy=  -0.179717352353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.7116: real time      0.7167
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0678: real time      1.0753

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2040114E-04  (-0.2695899E-04)
 number of electron    1199.9999886 magnetization 
 augmentation part      -32.1808868 magnetization 

  free energy =  -0.179717354393E+04  energy without entropy=  -0.179717354393E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5841: real time      0.5873
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0009: real time      0.0009
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.17354393 eV

  energy  without entropy=    -1797.17354393  energy(sigma->0) =    -1797.17354393
 
 d Force =-0.5782993E-01[-0.903E-01,-0.254E-01]  d Energy =-0.5795565E-01 0.126E-03
 d Force =-0.2186298E+01[-0.237E+01,-0.200E+01]  d Ewald  =-0.2186327E+01 0.289E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.744687    0.880875
  FORCE total and by dimension   15.257203    5.610413
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.173544  see above
  kinetic energy EKIN   =         9.015660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.157883 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.020
    WAVPRE:  cpu time      0.1842: real time      0.2242
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135838.23 KBytes
  max/ min on nodes  :       6996.30       4318.28

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.4224: real time      8.5392


--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.8561: real time      2.8773
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9795: real time      3.0016

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.5324716E-01  (-0.1391144E-02)
 number of electron    1199.9999884 magnetization 
 augmentation part      -32.1781396 magnetization 

  free energy =  -0.179712027637E+04  energy without entropy=  -0.179712027637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0814
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2306: real time      0.2323
  RMM-DIIS:  cpu time      1.0211: real time      1.0284
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4536: real time      1.4638

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8702911E-03  (-0.8947775E-03)
 number of electron    1199.9999884 magnetization 
 augmentation part      -32.1775195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6533
  0.6533

  free energy =  -0.179712114666E+04  energy without entropy=  -0.179712114666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.1170: real time      1.1357
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5261: real time      1.5476

 eigenvalue-minimisations  :  1637
 total energy-change (2. order) :-0.1977745E-03  (-0.1975596E-03)
 number of electron    1199.9999884 magnetization 
 augmentation part      -32.1770334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6792
  0.6792  0.6792

  free energy =  -0.179712134443E+04  energy without entropy=  -0.179712134443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2279: real time      0.2296
  RMM-DIIS:  cpu time      0.7124: real time      0.7173
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0671: real time      1.0745

 eigenvalue-minimisations  :   990
 total energy-change (2. order) :-0.2182853E-04  (-0.2702510E-04)
 number of electron    1199.9999884 magnetization 
 augmentation part      -32.1770334 magnetization 

  free energy =  -0.179712136626E+04  energy without entropy=  -0.179712136626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5832: real time      0.5867
    FORCOR:  cpu time      0.0999: real time      0.1003
    FORHAR:  cpu time      0.0493: real time      0.0494
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.12136626 eV

  energy  without entropy=    -1797.12136626  energy(sigma->0) =    -1797.12136626
 
 d Force =-0.5216002E-01[-0.833E-01,-0.210E-01]  d Energy =-0.5217767E-01 0.176E-04
 d Force =-0.1959179E+01[-0.214E+01,-0.178E+01]  d Ewald  =-0.1959179E+01-0.969E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.559586    0.879582
  FORCE total and by dimension   15.234811    5.537837
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.121366  see above
  kinetic energy EKIN   =         8.963646
  kin. lattice  EKIN_LAT=         0.000000  (temperature  231.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.157720 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.014
    WAVPRE:  cpu time      0.1898: real time      0.1977
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135833.38 KBytes
  max/ min on nodes  :       6997.32       4317.84

    ORTHCH:  cpu time      0.2250: real time      0.2264
     LOOP+:  cpu time      8.3666: real time      8.4692


--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0811: real time      0.0818
    SETDIJ:  cpu time      0.0237: real time      0.0237
     EDDAV:  cpu time      2.9398: real time      2.9622
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0663: real time      0.0666
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.1122: real time      3.1356

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4440736E-01  (-0.1018077E-02)
 number of electron    1199.9999889 magnetization 
 augmentation part      -32.1733211 magnetization 

  free energy =  -0.179707693707E+04  energy without entropy=  -0.179707693707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.1221: real time      1.1293
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5300: real time      1.5400

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7167251E-03  (-0.7408608E-03)
 number of electron    1199.9999889 magnetization 
 augmentation part      -32.1734110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6345
  0.6345

  free energy =  -0.179707765380E+04  energy without entropy=  -0.179707765380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.1474: real time      1.1557
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5551: real time      1.5659

 eigenvalue-minimisations  :  1622
 total energy-change (2. order) :-0.1632951E-03  (-0.1652603E-03)
 number of electron    1199.9999889 magnetization 
 augmentation part      -32.1733630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  0.6616  0.6616

  free energy =  -0.179707781709E+04  energy without entropy=  -0.179707781709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0860
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2249: real time      0.2264
  RMM-DIIS:  cpu time      0.6944: real time      0.6995
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0723: real time      1.0802

 eigenvalue-minimisations  :   961
 total energy-change (2. order) :-0.1646097E-04  (-0.2159463E-04)
 number of electron    1199.9999889 magnetization 
 augmentation part      -32.1733630 magnetization 

  free energy =  -0.179707783355E+04  energy without entropy=  -0.179707783355E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6278: real time      0.6319
    FORCOR:  cpu time      0.1005: real time      0.1011
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.07783355 eV

  energy  without entropy=    -1797.07783355  energy(sigma->0) =    -1797.07783355
 
 d Force =-0.4348899E-01[-0.741E-01,-0.128E-01]  d Energy =-0.4353271E-01 0.437E-04
 d Force =-0.1707208E+01[-0.189E+01,-0.152E+01]  d Ewald  =-0.1707189E+01-0.195E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0754


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.375830    0.879226
  FORCE total and by dimension   15.228639    5.470783
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.077834  see above
  kinetic energy EKIN   =         8.920255
  kin. lattice  EKIN_LAT=         0.000000  (temperature  230.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.157578 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.009
    WAVPRE:  cpu time      0.1840: real time      0.2240
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135832.19 KBytes
  max/ min on nodes  :       6998.19       4318.78

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.6471: real time      8.7501


--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0775
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.7407: real time      2.7627
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0523
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8836: real time      2.9071

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.3430346E-01  (-0.1008957E-02)
 number of electron    1199.9999897 magnetization 
 augmentation part      -32.1698932 magnetization 

  free energy =  -0.179704351364E+04  energy without entropy=  -0.179704351363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2374: real time      0.2391
  RMM-DIIS:  cpu time      1.0318: real time      1.0390
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4515: real time      1.4616

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7836893E-03  (-0.8133633E-03)
 number of electron    1199.9999897 magnetization 
 augmentation part      -32.1693381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6188
  0.6188

  free energy =  -0.179704429732E+04  energy without entropy=  -0.179704429732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0616
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2329
  RMM-DIIS:  cpu time      1.2512: real time      1.2633
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6630: real time      1.6790

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.2080177E-03  (-0.2107087E-03)
 number of electron    1199.9999897 magnetization 
 augmentation part      -32.1689105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7208
  0.7208  0.7208

  free energy =  -0.179704450534E+04  energy without entropy=  -0.179704450534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.7055: real time      0.7106
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0609: real time      1.0683

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1706882E-04  (-0.2481716E-04)
 number of electron    1199.9999897 magnetization 
 augmentation part      -32.1689105 magnetization 

  free energy =  -0.179704452241E+04  energy without entropy=  -0.179704452241E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5850: real time      0.5884
    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  =     -1797.04452241 eV

  energy  without entropy=    -1797.04452241  energy(sigma->0) =    -1797.04452241
 
 d Force =-0.3322707E-01[-0.636E-01,-0.287E-02]  d Energy =-0.3331114E-01 0.841E-04
 d Force =-0.1437991E+01[-0.162E+01,-0.125E+01]  d Ewald  =-0.1437966E+01-0.249E-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     6.186299    0.879459
  FORCE total and by dimension   15.232682    5.396845
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.044522  see above
  kinetic energy EKIN   =         8.887085
  kin. lattice  EKIN_LAT=         0.000000  (temperature  229.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.157437 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.005
    WAVPRE:  cpu time      0.1906: real time      0.1972
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135837.45 KBytes
  max/ min on nodes  :       6999.85       4319.65

    ORTHCH:  cpu time      0.2267: real time      0.2279
     LOOP+:  cpu time      8.4050: real time      8.4991


--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7206: real time      2.7493
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8449: real time      2.8745

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2304129E-01  (-0.1256447E-02)
 number of electron    1199.9999903 magnetization 
 augmentation part      -32.1644945 magnetization 

  free energy =  -0.179702146405E+04  energy without entropy=  -0.179702146405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2286: real time      0.2303
  RMM-DIIS:  cpu time      1.0224: real time      1.0295
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4305: real time      1.4402

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7789903E-03  (-0.8129984E-03)
 number of electron    1199.9999903 magnetization 
 augmentation part      -32.1647867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6583
  0.6583

  free energy =  -0.179702224304E+04  energy without entropy=  -0.179702224304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.1564: real time      1.1644
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5660: real time      1.5766

 eigenvalue-minimisations  :  1684
 total energy-change (2. order) :-0.1970883E-03  (-0.1992484E-03)
 number of electron    1199.9999903 magnetization 
 augmentation part      -32.1648600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  0.7810  0.7810

  free energy =  -0.179702244013E+04  energy without entropy=  -0.179702244013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      0.7134: real time      0.7183
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0693: real time      1.0765

 eigenvalue-minimisations  :   982
 total energy-change (2. order) :-0.1746016E-04  (-0.2537734E-04)
 number of electron    1199.9999903 magnetization 
 augmentation part      -32.1648600 magnetization 

  free energy =  -0.179702245759E+04  energy without entropy=  -0.179702245759E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5818: real time      0.5852
    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  =     -1797.02245759 eV

  energy  without entropy=    -1797.02245759  energy(sigma->0) =    -1797.02245759
 
 d Force =-0.2208503E-01[-0.523E-01, 0.814E-02]  d Energy =-0.2206482E-01-0.202E-04
 d Force =-0.1158273E+01[-0.135E+01,-0.971E+00]  d Ewald  =-0.1158253E+01-0.203E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0745: real time      0.0819


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.001409    0.880321
  FORCE total and by dimension   15.247614    5.327082
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.022458  see above
  kinetic energy EKIN   =         8.865026
  kin. lattice  EKIN_LAT=         0.000000  (temperature  229.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.157431 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   234.253
 mean temperature <T/S>/<1/S>  :   234.253

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.003
    WAVPRE:  cpu time      0.1968: real time      0.2140
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135842.97 KBytes
  max/ min on nodes  :       7000.67       4319.20

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.2561: real time      8.3476


--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8631: real time      2.8835
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9864: real time      3.0078

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.1165526E-01  (-0.1161238E-02)
 number of electron    1199.9999909 magnetization 
 augmentation part      -32.1604892 magnetization 

  free energy =  -0.179701078487E+04  energy without entropy=  -0.179701078484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2274: real time      0.2290
  RMM-DIIS:  cpu time      1.0197: real time      1.0272
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0634: real time      0.0637
    MIXING:  cpu time      0.0063: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      1.4443: real time      1.4546

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.7522054E-03  (-0.7777915E-03)
 number of electron    1199.9999909 magnetization 
 augmentation part      -32.1604271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6178
  0.6178

  free energy =  -0.179701153707E+04  energy without entropy=  -0.179701153704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0752
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2269: real time      0.2310
  RMM-DIIS:  cpu time      1.1342: real time      1.1427
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5590: real time      1.5729

 eigenvalue-minimisations  :  1622
 total energy-change (2. order) :-0.1654271E-03  (-0.1682759E-03)
 number of electron    1199.9999909 magnetization 
 augmentation part      -32.1602896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6906
  0.6906  0.6906

  free energy =  -0.179701170250E+04  energy without entropy=  -0.179701170247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0616
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      0.6963: real time      0.7010
    ORTHCH:  cpu time      0.0868: real time      0.0874
       DOS:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.0861: real time      1.0947

 eigenvalue-minimisations  :   970
 total energy-change (2. order) :-0.1612861E-04  (-0.2284999E-04)
 number of electron    1199.9999909 magnetization 
 augmentation part      -32.1602896 magnetization 

  free energy =  -0.179701171863E+04  energy without entropy=  -0.179701171860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0577: real time      0.0580
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5840: real time      0.5873
    FORCOR:  cpu time      0.1171: real time      0.1175
    FORHAR:  cpu time      0.0585: real time      0.0586
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.01171863 eV

  energy  without entropy=    -1797.01171860  energy(sigma->0) =    -1797.01171861
 
 d Force =-0.1077499E-01[-0.412E-01, 0.196E-01]  d Energy =-0.1073896E-01-0.360E-04
 d Force =-0.8739089E+00[-0.106E+01,-0.684E+00]  d Ewald  =-0.8738925E+00-0.164E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.824192    0.881840
  FORCE total and by dimension   15.273922    5.260187
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.011719  see above
  kinetic energy EKIN   =         8.854251
  kin. lattice  EKIN_LAT=         0.000000  (temperature  229.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.157468 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.003
    WAVPRE:  cpu time      0.1892: real time      0.1989
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135851.31 KBytes
  max/ min on nodes  :       7001.82       4319.88

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      8.4695: real time      8.5444


--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8352: real time      2.8555
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9574: real time      2.9786

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7677723E-03  (-0.9895633E-03)
 number of electron    1199.9999913 magnetization 
 augmentation part      -32.1553110 magnetization 

  free energy =  -0.179701093473E+04  energy without entropy=  -0.179701093446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.0252: real time      1.0321
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4354: real time      1.4448

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.8240561E-03  (-0.8451895E-03)
 number of electron    1199.9999913 magnetization 
 augmentation part      -32.1559173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5791
  0.5791

  free energy =  -0.179701175878E+04  energy without entropy=  -0.179701175851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2805: real time      0.2822
  RMM-DIIS:  cpu time      1.1729: real time      1.1808
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6331: real time      1.6438

 eigenvalue-minimisations  :  1723
 total energy-change (2. order) :-0.2278878E-03  (-0.2299239E-03)
 number of electron    1199.9999913 magnetization 
 augmentation part      -32.1562429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5959
  0.5959  0.5959

  free energy =  -0.179701198667E+04  energy without entropy=  -0.179701198640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      0.7100: real time      0.7151
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0648: real time      1.0721

 eigenvalue-minimisations  :   983
 total energy-change (2. order) :-0.1958216E-04  (-0.2533321E-04)
 number of electron    1199.9999913 magnetization 
 augmentation part      -32.1562429 magnetization 

  free energy =  -0.179701200625E+04  energy without entropy=  -0.179701200599E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0379: real time      0.0380
    FORNL :  cpu time      0.5811: real time      0.5845
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.01200625 eV

  energy  without entropy=    -1797.01200599  energy(sigma->0) =    -1797.01200612
 
 d Force = 0.2375770E-03[-0.303E-01, 0.308E-01]  d Energy = 0.2876252E-03-0.500E-04
 d Force =-0.5897019E+00[-0.783E+00,-0.397E+00]  d Ewald  =-0.5896938E+00-0.807E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.656742    0.883686
  FORCE total and by dimension   15.305896    5.196414
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.012006  see above
  kinetic energy EKIN   =         8.854465
  kin. lattice  EKIN_LAT=         0.000000  (temperature  229.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.157541 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.003
    WAVPRE:  cpu time      0.1843: real time      0.2299
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135851.79 KBytes
  max/ min on nodes  :       7002.07       4320.35

    ORTHCH:  cpu time      0.2613: real time      0.2628
     LOOP+:  cpu time      8.4953: real time      8.5996


--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.7388: real time      2.7587
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8635: real time      2.8844

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9481286E-02  (-0.1639509E-02)
 number of electron    1199.9999918 magnetization 
 augmentation part      -32.1520348 magnetization 

  free energy =  -0.179702146796E+04  energy without entropy=  -0.179702146624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2279: real time      0.2296
  RMM-DIIS:  cpu time      1.0651: real time      1.0722
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4728: real time      1.4827

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9420347E-03  (-0.9765488E-03)
 number of electron    1199.9999918 magnetization 
 augmentation part      -32.1517674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5932
  0.5932

  free energy =  -0.179702240999E+04  energy without entropy=  -0.179702240827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.1616: real time      1.1853
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5704: real time      1.5967

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) :-0.2352412E-03  (-0.2370237E-03)
 number of electron    1199.9999918 magnetization 
 augmentation part      -32.1515594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7079
  0.7079  0.7079

  free energy =  -0.179702264523E+04  energy without entropy=  -0.179702264352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      0.7263: real time      0.7314
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0813: real time      1.0888

 eigenvalue-minimisations  :  1011
 total energy-change (2. order) :-0.1885877E-04  (-0.2953047E-04)
 number of electron    1199.9999918 magnetization 
 augmentation part      -32.1515594 magnetization 

  free energy =  -0.179702266409E+04  energy without entropy=  -0.179702266240E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5840: real time      0.5874
    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  =     -1797.02266409 eV

  energy  without entropy=    -1797.02266240  energy(sigma->0) =    -1797.02266325
 
 d Force = 0.1065123E-01[-0.202E-01, 0.415E-01]  d Energy = 0.1065784E-01-0.660E-05
 d Force =-0.3092129E+00[-0.505E+00,-0.113E+00]  d Ewald  =-0.3091975E+00-0.154E-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     5.504621    0.885379
  FORCE total and by dimension   15.335206    5.137765
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.022664  see above
  kinetic energy EKIN   =         8.865068
  kin. lattice  EKIN_LAT=         0.000000  (temperature  229.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.157597 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.1924: real time      0.1988
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135851.29 KBytes
  max/ min on nodes  :       7002.05       4319.63

    ORTHCH:  cpu time      0.2256: real time      0.2270
     LOOP+:  cpu time      8.3357: real time      8.5150


--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7437: real time      2.7634
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8667: real time      2.8874

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1901470E-01  (-0.1652213E-02)
 number of electron    1199.9999924 magnetization 
 augmentation part      -32.1466018 magnetization 

  free energy =  -0.179704165993E+04  energy without entropy=  -0.179704165136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.0200: real time      1.0272
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4284: real time      1.4384

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9555758E-03  (-0.9914843E-03)
 number of electron    1199.9999924 magnetization 
 augmentation part      -32.1475660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6243
  0.6243

  free energy =  -0.179704261551E+04  energy without entropy=  -0.179704260656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0865
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2270: real time      0.2293
  RMM-DIIS:  cpu time      1.1403: real time      1.1495
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5744: real time      1.5870

 eigenvalue-minimisations  :  1682
 total energy-change (2. order) :-0.2067328E-03  (-0.2070889E-03)
 number of electron    1199.9999924 magnetization 
 augmentation part      -32.1479472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7027
  0.7027  0.7027

  free energy =  -0.179704282224E+04  energy without entropy=  -0.179704281335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      0.7350: real time      0.7399
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0909: real time      1.0983

 eigenvalue-minimisations  :  1011
 total energy-change (2. order) :-0.1983688E-04  (-0.2809019E-04)
 number of electron    1199.9999924 magnetization 
 augmentation part      -32.1479472 magnetization 

  free energy =  -0.179704284208E+04  energy without entropy=  -0.179704283343E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5841: real time      0.5874
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.04284208 eV

  energy  without entropy=    -1797.04283343  energy(sigma->0) =    -1797.04283775
 
 d Force = 0.2007480E-01[-0.110E-01, 0.512E-01]  d Energy = 0.2017798E-01-0.103E-03
 d Force =-0.3468014E-01[-0.234E+00, 0.165E+00]  d Ewald  =-0.3465492E-01-0.252E-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     5.368423    0.886559
  FORCE total and by dimension   15.355644    5.083242
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.042842  see above
  kinetic energy EKIN   =         8.885069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  229.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.157773 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.006
    WAVPRE:  cpu time      0.1837: real time      0.2262
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135859.41 KBytes
  max/ min on nodes  :       7003.77       4321.62

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.2954: real time      8.3991


--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.9329: real time      2.9542
       DOS:  cpu time      0.0039: real time      0.0039
    CHARGE:  cpu time      0.0579: real time      0.0582
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0679: real time      3.0901

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.2699569E-01  (-0.1202979E-02)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1439644 magnetization 

  free energy =  -0.179706981793E+04  energy without entropy=  -0.179706978266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.0763: real time      1.0839
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4907: real time      1.5011

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.9441461E-03  (-0.9715074E-03)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1438968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5812
  0.5812

  free energy =  -0.179707076208E+04  energy without entropy=  -0.179707072706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2269: real time      0.2286
  RMM-DIIS:  cpu time      1.1781: real time      1.1869
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5864: real time      1.5982

 eigenvalue-minimisations  :  1717
 total energy-change (2. order) :-0.2146782E-03  (-0.2174063E-03)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1437547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5897
  0.5897  0.5897

  free energy =  -0.179707097676E+04  energy without entropy=  -0.179707094187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      0.7226: real time      0.7280
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0780: real time      1.0858

 eigenvalue-minimisations  :  1005
 total energy-change (2. order) :-0.1817801E-04  (-0.2660506E-04)
 number of electron    1199.9999929 magnetization 
 augmentation part      -32.1437547 magnetization 

  free energy =  -0.179707099494E+04  energy without entropy=  -0.179707096021E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6102: real time      0.6139
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.07099494 eV

  energy  without entropy=    -1797.07096021  energy(sigma->0) =    -1797.07097757
 
 d Force = 0.2801206E-01[-0.370E-02, 0.597E-01]  d Energy = 0.2815286E-01-0.141E-03
 d Force = 0.2325650E+00[ 0.298E-01, 0.435E+00]  d Ewald  = 0.2326053E+00-0.403E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.247577    0.886966
  FORCE total and by dimension   15.362696    5.030743
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.070995  see above
  kinetic energy EKIN   =         8.912986
  kin. lattice  EKIN_LAT=         0.000000  (temperature  230.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158009 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.009
    WAVPRE:  cpu time      0.1901: real time      0.1967
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135862.99 KBytes
  max/ min on nodes  :       7005.30       4322.98

    ORTHCH:  cpu time      0.2241: real time      0.2255
     LOOP+:  cpu time      8.6144: real time      8.7202


--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8297: real time      2.8512
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9561: real time      2.9785

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.3297883E-01  (-0.1513918E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.1390866 magnetization 

  free energy =  -0.179710395559E+04  energy without entropy=  -0.179710384527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2359: real time      0.2374
  RMM-DIIS:  cpu time      1.0334: real time      1.0408
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4533: real time      1.4634

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1021695E-02  (-0.1054091E-02)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.1400907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6041
  0.6041

  free energy =  -0.179710497728E+04  energy without entropy=  -0.179710486713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2367: real time      0.2381
  RMM-DIIS:  cpu time      1.1545: real time      1.1649
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0824: real time      0.0828
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6036: real time      1.6168

 eigenvalue-minimisations  :  1692
 total energy-change (2. order) :-0.2162581E-03  (-0.2187450E-03)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.1405101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7360
  0.7360  0.7360

  free energy =  -0.179710519354E+04  energy without entropy=  -0.179710508411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0816
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2878: real time      0.2898
  RMM-DIIS:  cpu time      0.7249: real time      0.7305
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1432: real time      1.1709

 eigenvalue-minimisations  :  1006
 total energy-change (2. order) :-0.1986109E-04  (-0.3053300E-04)
 number of electron    1199.9999930 magnetization 
 augmentation part      -32.1405101 magnetization 

  free energy =  -0.179710521340E+04  energy without entropy=  -0.179710510553E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0511
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5834: real time      0.5867
    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  =     -1797.10521340 eV

  energy  without entropy=    -1797.10510553  energy(sigma->0) =    -1797.10515947
 
 d Force = 0.3410619E-01[ 0.191E-02, 0.663E-01]  d Energy = 0.3421847E-01-0.112E-03
 d Force = 0.4925431E+00[ 0.287E+00, 0.698E+00]  d Ewald  = 0.4926121E+00-0.690E-04


--------------------------------------------------------------------------------------------------------


    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     5.142148    0.886844
  FORCE total and by dimension   15.360587    4.979868
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.105213  see above
  kinetic energy EKIN   =         8.946992
  kin. lattice  EKIN_LAT=         0.000000  (temperature  231.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158221 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.011
    WAVPRE:  cpu time      0.1908: real time      0.1979
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135860.15 KBytes
  max/ min on nodes  :       7005.94       4322.67

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.4979: real time      8.5886


--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7057: real time      2.7346
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8301: real time      2.8600

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3690484E-01  (-0.1335767E-02)
 number of electron    1199.9999931 magnetization 
 augmentation part      -32.1366691 magnetization 

  free energy =  -0.179714209839E+04  energy without entropy=  -0.179714183445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.0142: real time      1.5737
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0489: real time      0.0493
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4221: real time      1.9843

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1182875E-02  (-0.1237460E-02)
 number of electron    1199.9999931 magnetization 
 augmentation part      -32.1370395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6522
  0.6522

  free energy =  -0.179714328126E+04  energy without entropy=  -0.179714302594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2239: real time      0.2256
  RMM-DIIS:  cpu time      1.1833: real time      1.1925
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5871: real time      1.5990

 eigenvalue-minimisations  :  1757
 total energy-change (2. order) :-0.2786784E-03  (-0.2818194E-03)
 number of electron    1199.9999931 magnetization 
 augmentation part      -32.1370055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7363
  0.7363  0.7363

  free energy =  -0.179714355994E+04  energy without entropy=  -0.179714330357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      0.7413: real time      0.7464
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0960: real time      1.1034

 eigenvalue-minimisations  :  1022
 total energy-change (2. order) :-0.1858414E-04  (-0.3399877E-04)
 number of electron    1199.9999931 magnetization 
 augmentation part      -32.1370055 magnetization 

  free energy =  -0.179714357853E+04  energy without entropy=  -0.179714331964E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5820: real time      0.5934
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.14357853 eV

  energy  without entropy=    -1797.14331964  energy(sigma->0) =    -1797.14344908
 
 d Force = 0.3823134E-01[ 0.535E-02, 0.711E-01]  d Energy = 0.3836512E-01-0.134E-03
 d Force = 0.7464507E+00[ 0.539E+00, 0.954E+00]  d Ewald  = 0.7465444E+00-0.936E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.051200    0.886365
  FORCE total and by dimension   15.352297    4.931049
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.143579  see above
  kinetic energy EKIN   =         8.985135
  kin. lattice  EKIN_LAT=         0.000000  (temperature  232.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158444 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.014
    WAVPRE:  cpu time      0.1910: real time      0.1974
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135849.90 KBytes
  max/ min on nodes  :       7006.33       4323.23

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.2753: real time      8.9111


--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.6984: real time      2.7175
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8215: real time      2.8415

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3899050E-01  (-0.1935021E-02)
 number of electron    1199.9999931 magnetization 
 augmentation part      -32.1333609 magnetization 

  free energy =  -0.179718255044E+04  energy without entropy=  -0.179718205258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.0295: real time      1.0363
    ORTHCH:  cpu time      0.0821: real time      0.0825
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0541: real time      0.0544
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4680: real time      1.4776

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1325080E-02  (-0.1354413E-02)
 number of electron    1199.9999931 magnetization 
 augmentation part      -32.1341674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5875
  0.5875

  free energy =  -0.179718387552E+04  energy without entropy=  -0.179718338066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2424: real time      0.2439
  RMM-DIIS:  cpu time      1.1643: real time      1.1728
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5889: real time      1.6001

 eigenvalue-minimisations  :  1710
 total energy-change (2. order) :-0.2646702E-03  (-0.2652156E-03)
 number of electron    1199.9999931 magnetization 
 augmentation part      -32.1344599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6466
  0.6466  0.6466

  free energy =  -0.179718414019E+04  energy without entropy=  -0.179718364442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2275: real time      0.2291
  RMM-DIIS:  cpu time      0.8081: real time      0.8135
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1633: real time      1.1719

 eigenvalue-minimisations  :  1075
 total energy-change (2. order) :-0.2906429E-04  (-0.3922662E-04)
 number of electron    1199.9999931 magnetization 
 augmentation part      -32.1344599 magnetization 

  free energy =  -0.179718416926E+04  energy without entropy=  -0.179718367476E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0493
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.6108: real time      0.6140
    FORCOR:  cpu time      0.1137: real time      0.1141
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.18416926 eV

  energy  without entropy=    -1797.18367476  energy(sigma->0) =    -1797.18392201
 
 d Force = 0.4039754E-01[ 0.695E-02, 0.738E-01]  d Energy = 0.4059073E-01-0.193E-03
 d Force = 0.9967515E+00[ 0.789E+00, 0.120E+01]  d Ewald  = 0.9968746E+00-0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: 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     4.969510    0.886104
  FORCE total and by dimension   15.347763    4.878940
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.184169  see above
  kinetic energy EKIN   =         9.025476
  kin. lattice  EKIN_LAT=         0.000000  (temperature  233.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158693 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.017
    WAVPRE:  cpu time      0.2140: real time      0.2232
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135847.57 KBytes
  max/ min on nodes  :       7007.55       4322.35

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      8.4731: real time      8.5441


--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8320: real time      2.8524
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9555: real time      2.9768

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3969875E-01  (-0.1772294E-02)
 number of electron    1199.9999936 magnetization 
 augmentation part      -32.1313381 magnetization 

  free energy =  -0.179722383894E+04  energy without entropy=  -0.179722307470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.0214: real time      1.0287
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0674: real time      0.0678
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.4497: real time      1.4595

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1296344E-02  (-0.1328133E-02)
 number of electron    1199.9999936 magnetization 
 augmentation part      -32.1316645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5140
  0.5140

  free energy =  -0.179722513528E+04  energy without entropy=  -0.179722438189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0831
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2397: real time      0.2413
  RMM-DIIS:  cpu time      1.1887: real time      1.1974
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6329: real time      1.6443

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.2798734E-03  (-0.2858076E-03)
 number of electron    1199.9999936 magnetization 
 augmentation part      -32.1317411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6211
  0.6211  0.6211

  free energy =  -0.179722541516E+04  energy without entropy=  -0.179722465715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.7685: real time      0.7740
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1237: real time      1.1314

 eigenvalue-minimisations  :  1063
 total energy-change (2. order) :-0.1835541E-04  (-0.3470561E-04)
 number of electron    1199.9999936 magnetization 
 augmentation part      -32.1317411 magnetization 

  free energy =  -0.179722543351E+04  energy without entropy=  -0.179722467318E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0484: real time      0.0487
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5857: real time      0.5891
    FORCOR:  cpu time      0.1008: real time      0.1037
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.22543351 eV

  energy  without entropy=    -1797.22467318  energy(sigma->0) =    -1797.22505335
 
 d Force = 0.4105304E-01[ 0.711E-02, 0.750E-01]  d Energy = 0.4126426E-01-0.211E-03
 d Force = 0.1246572E+01[ 0.104E+01, 0.145E+01]  d Ewald  = 0.1246716E+01-0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0904: 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     4.892513    0.886388
  FORCE total and by dimension   15.352695    4.820965
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.225434  see above
  kinetic energy EKIN   =         9.066524
  kin. lattice  EKIN_LAT=         0.000000  (temperature  234.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158909 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.020
    WAVPRE:  cpu time      0.1936: real time      0.2297
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135856.66 KBytes
  max/ min on nodes  :       7010.06       4321.69

    ORTHCH:  cpu time      0.2279: real time      0.2293
     LOOP+:  cpu time      8.5505: real time      8.6492


--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8278: real time      2.8485
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9508: real time      2.9723

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.3936533E-01  (-0.2111441E-02)
 number of electron    1199.9999943 magnetization 
 augmentation part      -32.1284141 magnetization 

  free energy =  -0.179726478048E+04  energy without entropy=  -0.179726382013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0875
    SETDIJ:  cpu time      0.0216: real time      0.0217
    EDDIAG:  cpu time      0.2402: real time      0.2417
  RMM-DIIS:  cpu time      1.0207: real time      1.0283
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0521: real time      0.0526
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4802: real time      1.4906

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1498776E-02  (-0.1539599E-02)
 number of electron    1199.9999943 magnetization 
 augmentation part      -32.1292943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5448
  0.5448

  free energy =  -0.179726627926E+04  energy without entropy=  -0.179726529687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      1.1965: real time      1.2150
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6056: real time      1.6266

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.3272290E-03  (-0.3347680E-03)
 number of electron    1199.9999943 magnetization 
 augmentation part      -32.1296554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7655
  0.7655  0.7655

  free energy =  -0.179726660649E+04  energy without entropy=  -0.179726561971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2267: real time      0.2283
  RMM-DIIS:  cpu time      0.7932: real time      0.7986
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1478: real time      1.1557

 eigenvalue-minimisations  :  1117
 total energy-change (2. order) :-0.2095738E-04  (-0.4253509E-04)
 number of electron    1199.9999943 magnetization 
 augmentation part      -32.1296554 magnetization 

  free energy =  -0.179726662745E+04  energy without entropy=  -0.179726564536E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5840: real time      0.5874
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.26662745 eV

  energy  without entropy=    -1797.26564536  energy(sigma->0) =    -1797.26613640
 
 d Force = 0.4093098E-01[ 0.674E-02, 0.751E-01]  d Energy = 0.4119393E-01-0.263E-03
 d Force = 0.1499346E+01[ 0.129E+01, 0.171E+01]  d Ewald  = 0.1499514E+01-0.168E-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     4.974081    0.887454
  FORCE total and by dimension   15.371146    4.751909
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.266627  see above
  kinetic energy EKIN   =         9.107507
  kin. lattice  EKIN_LAT=         0.000000  (temperature  235.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159121 eV

  maximum distance moved by ions :      0.28E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   231.580
 mean temperature <T/S>/<1/S>  :   231.580

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.022
    WAVPRE:  cpu time      0.1947: real time      0.2068
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135862.24 KBytes
  max/ min on nodes  :       7010.75       4324.04

    ORTHCH:  cpu time      0.2223: real time      0.2235
     LOOP+:  cpu time      8.5315: real time      8.6140


--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.6253: real time      2.6448
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7489: real time      2.7694

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.3902251E-01  (-0.2353691E-02)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1265021 magnetization 

  free energy =  -0.179730562900E+04  energy without entropy=  -0.179730455682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.0220: real time      1.0290
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4332: real time      1.4429

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1672396E-02  (-0.1748735E-02)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1272443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7271
  0.7271

  free energy =  -0.179730730140E+04  energy without entropy=  -0.179730622282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0841
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.1548: real time      1.1634
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5881: real time      1.5992

 eigenvalue-minimisations  :  1713
 total energy-change (2. order) :-0.3025024E-03  (-0.3070250E-03)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1273869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9273
  0.9273  0.9273

  free energy =  -0.179730760390E+04  energy without entropy=  -0.179730650909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2279: real time      0.2296
  RMM-DIIS:  cpu time      0.8120: real time      0.8179
    ORTHCH:  cpu time      0.0560: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1681: real time      1.1767

 eigenvalue-minimisations  :  1132
 total energy-change (2. order) :-0.3166634E-04  (-0.5060920E-04)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1273869 magnetization 

  free energy =  -0.179730763557E+04  energy without entropy=  -0.179730653747E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5854: real time      0.5889
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.30763557 eV

  energy  without entropy=    -1797.30653747  energy(sigma->0) =    -1797.30708652
 
 d Force = 0.4084082E-01[ 0.652E-02, 0.752E-01]  d Energy = 0.4100812E-01-0.167E-03
 d Force = 0.1757682E+01[ 0.155E+01, 0.196E+01]  d Ewald  = 0.1757871E+01-0.189E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0882


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.226414    0.888968
  FORCE total and by dimension   15.397378    4.664482
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.307636  see above
  kinetic energy EKIN   =         9.148451
  kin. lattice  EKIN_LAT=         0.000000  (temperature  236.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159185 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.023
    WAVPRE:  cpu time      0.1821: real time      0.2229
    FEWALD:  cpu time      0.0067: real time      0.0169

 real space projection operators:
  total allocation   :     135869.41 KBytes
  max/ min on nodes  :       7012.07       4324.86

    ORTHCH:  cpu time      0.2632: real time      0.2646
     LOOP+:  cpu time      8.3139: real time      8.4347


--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8382: real time      2.8594
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9635: real time      2.9856

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3981536E-01  (-0.1410442E-02)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.1247857 magnetization 

  free energy =  -0.179734741926E+04  energy without entropy=  -0.179734635223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0448: real time      1.0523
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4555: real time      1.4657

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1541995E-02  (-0.1585104E-02)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.1253266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6991
  0.6991

  free energy =  -0.179734896125E+04  energy without entropy=  -0.179734790121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      1.2875: real time      1.2976
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6943: real time      1.7071

 eigenvalue-minimisations  :  1747
 total energy-change (2. order) :-0.3057511E-03  (-0.3138554E-03)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.1254695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6691
  0.6691  0.6691

  free energy =  -0.179734926700E+04  energy without entropy=  -0.179734819208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      0.7793: real time      0.7849
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1337: real time      1.1417

 eigenvalue-minimisations  :  1085
 total energy-change (2. order) :-0.2815940E-04  (-0.3983145E-04)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.1254695 magnetization 

  free energy =  -0.179734929516E+04  energy without entropy=  -0.179734821632E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0493
    FORLOC:  cpu time      0.0501: real time      0.0506
    FORNL :  cpu time      0.6116: real time      0.6152
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.34929516 eV

  energy  without entropy=    -1797.34821632  energy(sigma->0) =    -1797.34875574
 
 d Force = 0.4150334E-01[ 0.724E-02, 0.758E-01]  d Energy = 0.4165960E-01-0.156E-03
 d Force = 0.2023209E+01[ 0.182E+01, 0.223E+01]  d Ewald  = 0.2023415E+01-0.206E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.427110    0.890413
  FORCE total and by dimension   15.422401    4.570052
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.349295  see above
  kinetic energy EKIN   =         9.190089
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159206 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 2.016 BETA=-1.023
    WAVPRE:  cpu time      0.1829: real time      0.2288
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135869.63 KBytes
  max/ min on nodes  :       7012.99       4324.92

    ORTHCH:  cpu time      0.2703: real time      0.2718
     LOOP+:  cpu time      8.6887: real time      8.7980


--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8916: real time      2.9146
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0175: real time      3.0418

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.4150834E-01  (-0.2393275E-02)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.1230538 magnetization 

  free energy =  -0.179739077534E+04  energy without entropy=  -0.179738984772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0624
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.0284: real time      1.0356
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4473: real time      1.4572

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1738619E-02  (-0.1755213E-02)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.1232351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5588
  0.5588

  free energy =  -0.179739251396E+04  energy without entropy=  -0.179739159456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0612
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2351: real time      0.2365
  RMM-DIIS:  cpu time      1.2083: real time      1.2249
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6266: real time      1.6458

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.3120557E-03  (-0.3196912E-03)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.1232759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5208
  0.5208  0.5208

  free energy =  -0.179739282601E+04  energy without entropy=  -0.179739189918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0619
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2305: real time      0.2321
  RMM-DIIS:  cpu time      0.7770: real time      0.7825
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1371: real time      1.1456

 eigenvalue-minimisations  :  1079
 total energy-change (2. order) :-0.3388221E-04  (-0.4239224E-04)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.1232759 magnetization 

  free energy =  -0.179739285990E+04  energy without entropy=  -0.179739193011E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5841: real time      0.5873
    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  =     -1797.39285990 eV

  energy  without entropy=    -1797.39193011  energy(sigma->0) =    -1797.39239500
 
 d Force = 0.4328017E-01[ 0.899E-02, 0.776E-01]  d Energy = 0.4356473E-01-0.285E-03
 d Force = 0.2295297E+01[ 0.209E+01, 0.250E+01]  d Ewald  = 0.2295521E+01-0.224E-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     5.553418    0.890900
  FORCE total and by dimension   15.430844    4.452371
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.392860  see above
  kinetic energy EKIN   =         9.233508
  kin. lattice  EKIN_LAT=         0.000000  (temperature  238.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159352 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.021
    WAVPRE:  cpu time      0.1928: real time      0.1987
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135876.50 KBytes
  max/ min on nodes  :       7013.52       4323.97

    ORTHCH:  cpu time      0.2255: real time      0.2267
     LOOP+:  cpu time      8.5759: real time      8.6552


--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7258: real time      2.7546
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8506: real time      2.8803

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4429823E-01  (-0.2713484E-02)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1203120 magnetization 

  free energy =  -0.179743712425E+04  energy without entropy=  -0.179743642522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0256: real time      1.0327
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4379: real time      1.4475

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1927359E-02  (-0.1957866E-02)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1209955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4581
  0.4581

  free energy =  -0.179743905161E+04  energy without entropy=  -0.179743836942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.1694: real time      1.1796
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5777: real time      1.5903

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3225109E-03  (-0.3301042E-03)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1212589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6832
  0.6832  0.6832

  free energy =  -0.179743937412E+04  energy without entropy=  -0.179743868694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.7943: real time      0.8001
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1510: real time      1.1591

 eigenvalue-minimisations  :  1111
 total energy-change (2. order) :-0.2637995E-04  (-0.4772617E-04)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1212589 magnetization 

  free energy =  -0.179743940050E+04  energy without entropy=  -0.179743870434E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5828: real time      0.5862
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.43940050 eV

  energy  without entropy=    -1797.43870434  energy(sigma->0) =    -1797.43905242
 
 d Force = 0.4622437E-01[ 0.120E-01, 0.804E-01]  d Energy = 0.4654060E-01-0.316E-03
 d Force = 0.2571166E+01[ 0.237E+01, 0.277E+01]  d Ewald  = 0.2571406E+01-0.241E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.589783    0.889551
  FORCE total and by dimension   15.407470    4.319781
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.439400  see above
  kinetic energy EKIN   =         9.279841
  kin. lattice  EKIN_LAT=         0.000000  (temperature  240.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159559 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.017
    WAVPRE:  cpu time      0.1831: real time      0.2206
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135875.91 KBytes
  max/ min on nodes  :       7014.29       4323.16

    ORTHCH:  cpu time      0.2218: real time      0.2231
     LOOP+:  cpu time      8.3482: real time      8.4546


--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.6515: real time      2.6709
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.7753: real time      2.7958

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.4746838E-01  (-0.1980274E-02)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1178750 magnetization 

  free energy =  -0.179748684250E+04  energy without entropy=  -0.179748639533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.0636: real time      1.0709
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4746: real time      1.4845

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1991724E-02  (-0.2069380E-02)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1189421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6039
  0.6039

  free energy =  -0.179748883422E+04  energy without entropy=  -0.179748841360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2445: real time      0.2462
  RMM-DIIS:  cpu time      1.1663: real time      1.1748
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5915: real time      1.6028

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3485122E-03  (-0.3586863E-03)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1191905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9005
  0.9005  0.9005

  free energy =  -0.179748918274E+04  energy without entropy=  -0.179748875747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      0.8213: real time      0.8269
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0081: real time      0.0081
    --------------------------------------------
      LOOP:  cpu time      1.1863: real time      1.1951

 eigenvalue-minimisations  :  1127
 total energy-change (2. order) :-0.3190643E-04  (-0.5534233E-04)
 number of electron    1199.9999947 magnetization 
 augmentation part      -32.1191905 magnetization 

  free energy =  -0.179748921464E+04  energy without entropy=  -0.179748877735E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0488: real time      0.0490
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6290: real time      0.6325
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.48921464 eV

  energy  without entropy=    -1797.48877735  energy(sigma->0) =    -1797.48899600
 
 d Force = 0.4964475E-01[ 0.150E-01, 0.843E-01]  d Energy = 0.4981415E-01-0.169E-03
 d Force = 0.2845842E+01[ 0.265E+01, 0.304E+01]  d Ewald  = 0.2846094E+01-0.251E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.513880    0.885988
  FORCE total and by dimension   15.345760    4.251061
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.489215  see above
  kinetic energy EKIN   =         9.329542
  kin. lattice  EKIN_LAT=         0.000000  (temperature  241.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159673 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.013
    WAVPRE:  cpu time      0.1909: real time      0.1979
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135883.99 KBytes
  max/ min on nodes  :       7016.22       4320.90

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      8.4322: real time      8.5015


--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0615
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.8312: real time      2.8537
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9557: real time      2.9791

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.4962170E-01  (-0.2093722E-02)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.1161854 magnetization 

  free energy =  -0.179753880443E+04  energy without entropy=  -0.179753858027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      1.0356: real time      1.0437
    ORTHCH:  cpu time      0.0890: real time      0.0895
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4822: real time      1.4932

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2252581E-02  (-0.2325487E-02)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.1171675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7188
  0.7188

  free energy =  -0.179754105701E+04  energy without entropy=  -0.179754084994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2443: real time      0.2460
  RMM-DIIS:  cpu time      1.1761: real time      1.1861
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5999: real time      1.6127

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.3907627E-03  (-0.4004662E-03)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.1173922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  0.7789  0.7789

  free energy =  -0.179754144778E+04  energy without entropy=  -0.179754123667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.8136: real time      0.8194
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1706: real time      1.1789

 eigenvalue-minimisations  :  1134
 total energy-change (2. order) :-0.4166124E-04  (-0.5865555E-04)
 number of electron    1199.9999949 magnetization 
 augmentation part      -32.1173922 magnetization 

  free energy =  -0.179754148944E+04  energy without entropy=  -0.179754127131E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5846: real time      0.5879
    FORCOR:  cpu time      0.1343: real time      0.1347
    FORHAR:  cpu time      0.0544: real time      0.0545
    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  =     -1797.54148944 eV

  energy  without entropy=    -1797.54127131  energy(sigma->0) =    -1797.54138038
 
 d Force = 0.5216836E-01[ 0.166E-01, 0.877E-01]  d Energy = 0.5227480E-01-0.106E-03
 d Force = 0.3112961E+01[ 0.291E+01, 0.331E+01]  d Ewald  = 0.3113224E+01-0.263E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.330321    0.880628
  FORCE total and by dimension   15.252932    4.099934
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.541489  see above
  kinetic energy EKIN   =         9.381713
  kin. lattice  EKIN_LAT=         0.000000  (temperature  242.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159777 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.010
    WAVPRE:  cpu time      0.1842: real time      0.2367
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135881.64 KBytes
  max/ min on nodes  :       7017.01       4319.80

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.6174: real time      8.7346


--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.0025: real time      3.0243
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0532: real time      0.0534
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1293: real time      3.1521

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.5028553E-01  (-0.1972358E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.1148010 magnetization 

  free energy =  -0.179759173331E+04  energy without entropy=  -0.179759164979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2306: real time      0.2326
  RMM-DIIS:  cpu time      1.0203: real time      1.0281
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4319: real time      1.4430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2158800E-02  (-0.2175972E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.1153921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6617
  0.6617

  free energy =  -0.179759389211E+04  energy without entropy=  -0.179759380850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      1.1622: real time      1.1806
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5697: real time      1.5907

 eigenvalue-minimisations  :  1721
 total energy-change (2. order) :-0.3497504E-03  (-0.3608059E-03)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.1155174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6686
  0.6686  0.6686

  free energy =  -0.179759424186E+04  energy without entropy=  -0.179759415648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.7964: real time      0.8021
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1529: real time      1.1609

 eigenvalue-minimisations  :  1103
 total energy-change (2. order) :-0.4372394E-04  (-0.5249664E-04)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.1155174 magnetization 

  free energy =  -0.179759428558E+04  energy without entropy=  -0.179759419898E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5847: real time      0.5884
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0009: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.59428558 eV

  energy  without entropy=    -1797.59419898  energy(sigma->0) =    -1797.59424228
 
 d Force = 0.5266505E-01[ 0.159E-01, 0.894E-01]  d Energy = 0.5279614E-01-0.131E-03
 d Force = 0.3365474E+01[ 0.316E+01, 0.357E+01]  d Ewald  = 0.3365723E+01-0.249E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.035049    0.874100
  FORCE total and by dimension   15.139862    3.865676
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.594286  see above
  kinetic energy EKIN   =         9.434342
  kin. lattice  EKIN_LAT=         0.000000  (temperature  244.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159944 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.1822: real time      0.2181
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135882.61 KBytes
  max/ min on nodes  :       7018.49       4320.18

    ORTHCH:  cpu time      0.2247: real time      0.2262
     LOOP+:  cpu time      8.6186: real time      8.7280


--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.6658: real time      2.6857
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0525
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.7900: real time      2.8113

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.4807740E-01  (-0.2610498E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1127251 magnetization 

  free energy =  -0.179764231926E+04  energy without entropy=  -0.179764229264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      1.0246: real time      1.0319
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4359: real time      1.4461

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2357845E-02  (-0.2398685E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1136519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5769
  0.5769

  free energy =  -0.179764467710E+04  energy without entropy=  -0.179764465113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0811: real time      0.0816
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2253: real time      0.2268
  RMM-DIIS:  cpu time      1.1656: real time      1.1798
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5921: real time      1.6090

 eigenvalue-minimisations  :  1716
 total energy-change (2. order) :-0.3424931E-03  (-0.3559221E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1138809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6883
  0.6883  0.6883

  free energy =  -0.179764501959E+04  energy without entropy=  -0.179764499310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      0.8078: real time      0.8137
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1632: real time      1.1716

 eigenvalue-minimisations  :  1130
 total energy-change (2. order) :-0.3642669E-04  (-0.5428566E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1138809 magnetization 

  free energy =  -0.179764505602E+04  energy without entropy=  -0.179764502871E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5839: real time      0.5873
    FORCOR:  cpu time      0.1005: real time      0.1010
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.64505602 eV

  energy  without entropy=    -1797.64502871  energy(sigma->0) =    -1797.64504237
 
 d Force = 0.5061412E-01[ 0.128E-01, 0.884E-01]  d Energy = 0.5077044E-01-0.156E-03
 d Force = 0.3596786E+01[ 0.339E+01, 0.381E+01]  d Ewald  = 0.3597012E+01-0.226E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.637022    0.867826
  FORCE total and by dimension   15.031180    3.556503
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.645056  see above
  kinetic energy EKIN   =         9.484910
  kin. lattice  EKIN_LAT=         0.000000  (temperature  245.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160146 eV

  maximum distance moved by ions :      0.35E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.2256: real time      0.2415
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135880.31 KBytes
  max/ min on nodes  :       7019.23       4317.51

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.3564: real time      8.4380


--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0788
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7271: real time      2.7478
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8701: real time      2.8918

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.4325125E-01  (-0.2006481E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1110020 magnetization 

  free energy =  -0.179768827084E+04  energy without entropy=  -0.179768826403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.1366: real time      1.1444
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5446: real time      1.5551

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2535364E-02  (-0.2562567E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1120669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5541
  0.5541

  free energy =  -0.179769080621E+04  energy without entropy=  -0.179769079948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.1817: real time      1.1905
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5923: real time      1.6039

 eigenvalue-minimisations  :  1729
 total energy-change (2. order) :-0.4316385E-03  (-0.4425934E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1123311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8079
  0.8079  0.8079

  free energy =  -0.179769123784E+04  energy without entropy=  -0.179769123098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.8284: real time      0.8356
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1855: real time      1.1952

 eigenvalue-minimisations  :  1125
 total energy-change (2. order) :-0.4658781E-04  (-0.6432442E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1123311 magnetization 

  free energy =  -0.179769128443E+04  energy without entropy=  -0.179769127732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0487: real time      0.0490
    FORLOC:  cpu time      0.0394: real time      0.0395
    FORNL :  cpu time      0.5839: real time      0.5874
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.69128443 eV

  energy  without entropy=    -1797.69127732  energy(sigma->0) =    -1797.69128088
 
 d Force = 0.4612931E-01[ 0.734E-02, 0.849E-01]  d Energy = 0.4622841E-01-0.991E-04
 d Force = 0.3801604E+01[ 0.359E+01, 0.402E+01]  d Ewald  = 0.3801787E+01-0.183E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.152876    0.863644
  FORCE total and by dimension   14.958756    3.509855
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.691284  see above
  kinetic energy EKIN   =         9.531026
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160258 eV

  maximum distance moved by ions :      0.34E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.1924: real time      0.2407
    FEWALD:  cpu time      0.0095: real time      0.0095

 real space projection operators:
  total allocation   :     135887.59 KBytes
  max/ min on nodes  :       7020.78       4315.73

    ORTHCH:  cpu time      0.2645: real time      0.2661
     LOOP+:  cpu time      8.6126: real time      8.7256


--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7419: real time      2.7625
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8671: real time      2.8886

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3697750E-01  (-0.2657556E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1092983 magnetization 

  free energy =  -0.179772821534E+04  energy without entropy=  -0.179772821384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2377: real time      0.2392
  RMM-DIIS:  cpu time      1.0310: real time      1.0382
    ORTHCH:  cpu time      0.0578: real time      0.0583
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4511: real time      1.4612

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2541508E-02  (-0.2632994E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1107089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6507
  0.6507

  free energy =  -0.179773075685E+04  energy without entropy=  -0.179773075544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2374: real time      0.2389
  RMM-DIIS:  cpu time      1.1924: real time      1.2031
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6114: real time      1.6249

 eigenvalue-minimisations  :  1725
 total energy-change (2. order) :-0.3789752E-03  (-0.3942580E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1111032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8079
  0.8079  0.8079

  free energy =  -0.179773113583E+04  energy without entropy=  -0.179773113437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0628: real time      0.0881
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2263: real time      0.2278
  RMM-DIIS:  cpu time      0.8145: real time      0.8203
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1723: real time      1.2051

 eigenvalue-minimisations  :  1155
 total energy-change (2. order) :-0.3522959E-04  (-0.5889256E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1111032 magnetization 

  free energy =  -0.179773117106E+04  energy without entropy=  -0.179773116953E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5812: real time      0.5854
    FORCOR:  cpu time      0.0996: real time      0.0999
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.73117106 eV

  energy  without entropy=    -1797.73116953  energy(sigma->0) =    -1797.73117030
 
 d Force = 0.3984714E-01[ 0.349E-03, 0.793E-01]  d Energy = 0.3988663E-01-0.395E-04
 d Force = 0.3976679E+01[ 0.376E+01, 0.420E+01]  d Ewald  = 0.3976813E+01-0.134E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.889750    0.863198
  FORCE total and by dimension   14.951035    3.578601
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.731171  see above
  kinetic energy EKIN   =         9.570926
  kin. lattice  EKIN_LAT=         0.000000  (temperature  247.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160245 eV

  maximum distance moved by ions :      0.34E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   242.139
 mean temperature <T/S>/<1/S>  :   242.139

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.013
    WAVPRE:  cpu time      0.1963: real time      0.2084
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135886.27 KBytes
  max/ min on nodes  :       7022.42       4313.32

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.4486: real time      8.5691


--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.8062: real time      2.8363
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9329: real time      2.9638

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.2997031E-01  (-0.2213551E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.1085086 magnetization 

  free energy =  -0.179776110614E+04  energy without entropy=  -0.179776110587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.0212: real time      1.0282
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4313: real time      1.4408

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2600879E-02  (-0.2621873E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.1096059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6447
  0.6447

  free energy =  -0.179776370702E+04  energy without entropy=  -0.179776370675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.1707: real time      1.1799
    ORTHCH:  cpu time      0.0566: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5795: real time      1.5915

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.4368262E-03  (-0.4514521E-03)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.1099389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7241
  0.7241  0.7241

  free energy =  -0.179776414384E+04  energy without entropy=  -0.179776414357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.8067: real time      0.8123
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1647: real time      1.1726

 eigenvalue-minimisations  :  1127
 total energy-change (2. order) :-0.5099238E-04  (-0.6455806E-04)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.1099389 magnetization 

  free energy =  -0.179776419484E+04  energy without entropy=  -0.179776419455E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5863: real time      0.5896
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.76419484 eV

  energy  without entropy=    -1797.76419455  energy(sigma->0) =    -1797.76419469
 
 d Force = 0.3319413E-01[-0.639E-02, 0.728E-01]  d Energy = 0.3302378E-01 0.170E-03
 d Force = 0.4119830E+01[ 0.389E+01, 0.435E+01]  d Ewald  = 0.4119900E+01-0.702E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.066323    0.867375
  FORCE total and by dimension   15.023368    3.646529
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.764195  see above
  kinetic energy EKIN   =         9.604257
  kin. lattice  EKIN_LAT=         0.000000  (temperature  248.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159938 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.017
    WAVPRE:  cpu time      0.1836: real time      0.2261
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135877.46 KBytes
  max/ min on nodes  :       7022.93       4313.00

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      8.4480: real time      8.5615


--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7758: real time      2.7964
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9002: real time      2.9219

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2482850E-01  (-0.2698041E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1074210 magnetization 

  free energy =  -0.179778897234E+04  energy without entropy=  -0.179778897230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.0659: real time      1.0734
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4760: real time      1.4861

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2669097E-02  (-0.2700016E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1086091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5689
  0.5689

  free energy =  -0.179779164144E+04  energy without entropy=  -0.179779164140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2299: real time      0.2315
  RMM-DIIS:  cpu time      1.1640: real time      1.1723
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5741: real time      1.5853

 eigenvalue-minimisations  :  1708
 total energy-change (2. order) :-0.3792528E-03  (-0.3941995E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1090011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6653
  0.6653  0.6653

  free energy =  -0.179779202069E+04  energy without entropy=  -0.179779202065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.8344: real time      0.8403
    ORTHCH:  cpu time      0.0582: real time      0.0588
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1936: real time      1.2027

 eigenvalue-minimisations  :  1151
 total energy-change (2. order) :-0.4545774E-04  (-0.6119606E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1090011 magnetization 

  free energy =  -0.179779206615E+04  energy without entropy=  -0.179779206610E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0493
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6075: real time      0.6110
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.79206615 eV

  energy  without entropy=    -1797.79206610  energy(sigma->0) =    -1797.79206613
 
 d Force = 0.2800755E-01[-0.111E-01, 0.671E-01]  d Energy = 0.2787132E-01 0.136E-03
 d Force = 0.4230005E+01[ 0.400E+01, 0.446E+01]  d Ewald  = 0.4230031E+01-0.256E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: 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     4.347660    0.875488
  FORCE total and by dimension   15.163900    3.738609
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.792066  see above
  kinetic energy EKIN   =         9.632467
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159599 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.018
    WAVPRE:  cpu time      0.1889: real time      0.1972
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135881.35 KBytes
  max/ min on nodes  :       7023.66       4310.55

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      8.5418: real time      8.6398


--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8896: real time      2.9108
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0140: real time      3.0362

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2284013E-01  (-0.2007042E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1065626 magnetization 

  free energy =  -0.179781486082E+04  energy without entropy=  -0.179781486081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0701: real time      1.0784
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4821: real time      1.4931

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2532584E-02  (-0.2553699E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1077124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4952
  0.4952

  free energy =  -0.179781739341E+04  energy without entropy=  -0.179781739340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2280: real time      0.2318
  RMM-DIIS:  cpu time      1.1699: real time      1.1786
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5790: real time      1.5926

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.4030021E-03  (-0.4161051E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1081752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7233
  0.7233  0.7233

  free energy =  -0.179781779641E+04  energy without entropy=  -0.179781779640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2272: real time      0.2288
  RMM-DIIS:  cpu time      0.7968: real time      0.8026
    ORTHCH:  cpu time      0.0581: real time      0.0585
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1544: real time      1.1628

 eigenvalue-minimisations  :  1117
 total energy-change (2. order) :-0.4618924E-04  (-0.6225836E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.1081752 magnetization 

  free energy =  -0.179781784260E+04  energy without entropy=  -0.179781784259E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6289: real time      0.6323
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.81784260 eV

  energy  without entropy=    -1797.81784259  energy(sigma->0) =    -1797.81784259
 
 d Force = 0.2587152E-01[-0.123E-01, 0.640E-01]  d Energy = 0.2577645E-01 0.951E-04
 d Force = 0.4305495E+01[ 0.407E+01, 0.454E+01]  d Ewald  = 0.4305499E+01-0.413E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0752


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.543787    0.885901
  FORCE total and by dimension   15.344256    4.068802
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.817843  see above
  kinetic energy EKIN   =         9.658559
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159284 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.015
    WAVPRE:  cpu time      0.1923: real time      0.1995
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135885.75 KBytes
  max/ min on nodes  :       7023.70       4311.02

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.6421: real time      8.7176


--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8253: real time      2.8464
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9511: real time      2.9730

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2438721E-01  (-0.2123503E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1057833 magnetization 

  free energy =  -0.179784218362E+04  energy without entropy=  -0.179784218362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2281: real time      0.2303
  RMM-DIIS:  cpu time      1.0205: real time      1.0272
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4288: real time      1.4387

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2407787E-02  (-0.2485153E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1071282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6238
  0.6238

  free energy =  -0.179784459140E+04  energy without entropy=  -0.179784459140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2337: real time      0.2462
  RMM-DIIS:  cpu time      1.1688: real time      1.1784
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5825: real time      1.6056

 eigenvalue-minimisations  :  1713
 total energy-change (2. order) :-0.3731397E-03  (-0.3870935E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1076131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8886
  0.8886  0.8886

  free energy =  -0.179784496454E+04  energy without entropy=  -0.179784496454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      0.7990: real time      0.8045
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1543: real time      1.1621

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.3995697E-04  (-0.6183540E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1076131 magnetization 

  free energy =  -0.179784500450E+04  energy without entropy=  -0.179784500450E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5827: real time      0.5860
    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  =     -1797.84500450 eV

  energy  without entropy=    -1797.84500450  energy(sigma->0) =    -1797.84500450
 
 d Force = 0.2742033E-01[-0.979E-02, 0.646E-01]  d Energy = 0.2716190E-01 0.258E-03
 d Force = 0.4343330E+01[ 0.410E+01, 0.459E+01]  d Ewald  = 0.4343327E+01 0.324E-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     4.623786    0.896052
  FORCE total and by dimension   15.520077    4.306264
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.845005  see above
  kinetic energy EKIN   =         9.686151
  kin. lattice  EKIN_LAT=         0.000000  (temperature  250.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158853 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.009
    WAVPRE:  cpu time      0.1841: real time      0.2281
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135885.80 KBytes
  max/ min on nodes  :       7024.22       4309.69

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.4527: real time      8.5695


--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time      2.7457: real time      2.7661
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8678: real time      2.8891

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2918191E-01  (-0.2133771E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1053171 magnetization 

  free energy =  -0.179787414646E+04  energy without entropy=  -0.179787414646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      1.0233: real time      1.0307
    ORTHCH:  cpu time      0.0578: real time      0.0585
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4339: real time      1.4444

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2312333E-02  (-0.2377082E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1066103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7584
  0.7584

  free energy =  -0.179787645879E+04  energy without entropy=  -0.179787645879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0832
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.1643: real time      1.1726
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5955: real time      1.6065

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.3275518E-03  (-0.3375946E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1070175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8449
  0.8449  0.8449

  free energy =  -0.179787678634E+04  energy without entropy=  -0.179787678634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      0.7937: real time      0.7993
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1482: real time      1.1563

 eigenvalue-minimisations  :  1111
 total energy-change (2. order) :-0.4250608E-04  (-0.5428004E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1070175 magnetization 

  free energy =  -0.179787682885E+04  energy without entropy=  -0.179787682885E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5839: real time      0.5874
    FORCOR:  cpu time      0.1362: real time      0.1367
    FORHAR:  cpu time      0.0496: real time      0.0732
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.87682885 eV

  energy  without entropy=    -1797.87682885  energy(sigma->0) =    -1797.87682885
 
 d Force = 0.3202887E-01[-0.444E-02, 0.685E-01]  d Energy = 0.3182435E-01 0.205E-03
 d Force = 0.4338860E+01[ 0.408E+01, 0.459E+01]  d Ewald  = 0.4338892E+01-0.330E-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     4.676449    0.904010
  FORCE total and by dimension   15.657908    4.438098
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.876829  see above
  kinetic energy EKIN   =         9.718243
  kin. lattice  EKIN_LAT=         0.000000  (temperature  251.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158586 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.998
    WAVPRE:  cpu time      0.1930: real time      0.2270
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135885.11 KBytes
  max/ min on nodes  :       7026.38       4308.01

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.4272: real time      8.5670


--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8502: real time      2.8719
       DOS:  cpu time      0.0128: real time      0.0128
    CHARGE:  cpu time      0.0668: real time      0.0671
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0021: real time      3.0249

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3507390E-01  (-0.2032628E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1047548 magnetization 

  free energy =  -0.179791186024E+04  energy without entropy=  -0.179791186024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.0255: real time      1.0326
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4354: real time      1.4453

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2320207E-02  (-0.2340264E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1059560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6868
  0.6868

  free energy =  -0.179791418045E+04  energy without entropy=  -0.179791418045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2266: real time      0.2281
  RMM-DIIS:  cpu time      1.1820: real time      1.1905
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5892: real time      1.6006

 eigenvalue-minimisations  :  1698
 total energy-change (2. order) :-0.3394824E-03  (-0.3520507E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1064463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6316
  0.6316  0.6316

  free energy =  -0.179791451993E+04  energy without entropy=  -0.179791451993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2271: real time      0.2287
  RMM-DIIS:  cpu time      0.8528: real time      0.8597
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2073: real time      1.2166

 eigenvalue-minimisations  :  1135
 total energy-change (2. order) :-0.4821421E-04  (-0.5530186E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1064463 magnetization 

  free energy =  -0.179791456814E+04  energy without entropy=  -0.179791456814E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0487: real time      0.0490
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5819: real time      0.5851
    FORCOR:  cpu time      0.1378: real time      0.1399
    FORHAR:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.91456814 eV

  energy  without entropy=    -1797.91456814  energy(sigma->0) =    -1797.91456814
 
 d Force = 0.3782922E-01[ 0.131E-02, 0.743E-01]  d Energy = 0.3773930E-01 0.899E-04
 d Force = 0.4285600E+01[ 0.402E+01, 0.455E+01]  d Ewald  = 0.4285685E+01-0.845E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.720601    0.907974
  FORCE total and by dimension   15.726569    4.466710
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.914568  see above
  kinetic energy EKIN   =         9.755979
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158589 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.985
    WAVPRE:  cpu time      0.2029: real time      0.2119
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135887.23 KBytes
  max/ min on nodes  :       7025.96       4307.64

    ORTHCH:  cpu time      0.2255: real time      0.2268
     LOOP+:  cpu time      8.6504: real time      8.7260


--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8120: real time      2.8336
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9347: real time      2.9571

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.3899747E-01  (-0.2258460E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1036458 magnetization 

  free energy =  -0.179795351740E+04  energy without entropy=  -0.179795351740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2371: real time      0.2388
  RMM-DIIS:  cpu time      1.0221: real time      1.0292
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4421: real time      1.4521

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2472701E-02  (-0.2492933E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1053279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4265
  0.4265

  free energy =  -0.179795599010E+04  energy without entropy=  -0.179795599010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2346: real time      0.2363
  RMM-DIIS:  cpu time      1.2848: real time      1.3047
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7014: real time      1.7242

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4765002E-03  (-0.4860618E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1061755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4661
  0.4661  0.4661

  free energy =  -0.179795646660E+04  energy without entropy=  -0.179795646660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2937: real time      0.2953
  RMM-DIIS:  cpu time      0.7937: real time      0.8002
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2150: real time      1.2248

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.4660094E-04  (-0.5825305E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1061755 magnetization 

  free energy =  -0.179795651320E+04  energy without entropy=  -0.179795651320E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5853: real time      0.5885
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.95651320 eV

  energy  without entropy=    -1797.95651320  energy(sigma->0) =    -1797.95651320
 
 d Force = 0.4191447E-01[ 0.447E-02, 0.794E-01]  d Energy = 0.4194505E-01-0.306E-04
 d Force = 0.4176837E+01[ 0.390E+01, 0.446E+01]  d Ewald  = 0.4176984E+01-0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.657581    0.907074
  FORCE total and by dimension   15.710983    4.390312
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.956513  see above
  kinetic energy EKIN   =         9.797632
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158881 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.964 BETA=-0.970
    WAVPRE:  cpu time      0.1914: real time      0.1986
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135880.62 KBytes
  max/ min on nodes  :       7025.52       4304.46

    ORTHCH:  cpu time      0.2173: real time      0.2287
     LOOP+:  cpu time      8.6307: real time      8.7240


--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0666: real time      0.0672
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8434: real time      2.8648
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9728: real time      2.9951

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.3861718E-01  (-0.3254804E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1036684 magnetization 

  free energy =  -0.179799508377E+04  energy without entropy=  -0.179799508377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.0228: real time      1.0299
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4338: real time      1.4435

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2338453E-02  (-0.2351140E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1048061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1654
  0.1654

  free energy =  -0.179799742223E+04  energy without entropy=  -0.179799742223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.1786: real time      1.1869
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5882: real time      1.5993

 eigenvalue-minimisations  :  1742
 total energy-change (2. order) :-0.3753192E-03  (-0.3783008E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1054985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4022
  0.4022  0.4022

  free energy =  -0.179799779755E+04  energy without entropy=  -0.179799779755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.8216: real time      0.8272
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1772: real time      1.1851

 eigenvalue-minimisations  :  1129
 total energy-change (2. order) :-0.4116469E-04  (-0.5438965E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1054985 magnetization 

  free energy =  -0.179799783871E+04  energy without entropy=  -0.179799783871E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5848: real time      0.5882
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0507: real time      0.0526
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.99783871 eV

  energy  without entropy=    -1797.99783871  energy(sigma->0) =    -1797.99783871
 
 d Force = 0.4124883E-01[ 0.207E-02, 0.804E-01]  d Energy = 0.4132551E-01-0.767E-04
 d Force = 0.4007461E+01[ 0.371E+01, 0.430E+01]  d Ewald  = 0.4007667E+01-0.207E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.504612    0.902113
  FORCE total and by dimension   15.625059    4.225299
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.997839  see above
  kinetic energy EKIN   =         9.838486
  kin. lattice  EKIN_LAT=         0.000000  (temperature  254.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159353 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.955
    WAVPRE:  cpu time      0.1829: real time      0.2179
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135883.40 KBytes
  max/ min on nodes  :       7026.95       4302.23

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.5097: real time      8.6110


--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8081: real time      2.8279
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9313: real time      2.9521

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.3093454E-01  (-0.2505151E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1016969 magnetization 

  free energy =  -0.179802873208E+04  energy without entropy=  -0.179802873208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2836: real time      0.2852
  RMM-DIIS:  cpu time      1.0326: real time      1.0397
    ORTHCH:  cpu time      0.0566: real time      0.0571
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4954: real time      1.5055

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2103009E-02  (-0.2182921E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1040573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2901
  0.2901

  free energy =  -0.179803083509E+04  energy without entropy=  -0.179803083509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0116
    EDDIAG:  cpu time      0.2266: real time      0.2281
  RMM-DIIS:  cpu time      1.1989: real time      1.2079
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6065: real time      1.6183

 eigenvalue-minimisations  :  1727
 total energy-change (2. order) :-0.3181223E-03  (-0.3273538E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1052058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9394
  0.9394  0.9394

  free energy =  -0.179803115321E+04  energy without entropy=  -0.179803115321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0804
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2268: real time      0.2283
  RMM-DIIS:  cpu time      0.8836: real time      0.8899
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0207: real time      0.0208
    --------------------------------------------
      LOOP:  cpu time      1.2772: real time      1.2869

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.4735681E-04  (-0.6799960E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1052058 magnetization 

  free energy =  -0.179803120057E+04  energy without entropy=  -0.179803120057E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5865: real time      0.5898
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.03120057 eV

  energy  without entropy=    -1798.03120057  energy(sigma->0) =    -1798.03120057
 
 d Force = 0.3328828E-01[-0.829E-02, 0.749E-01]  d Energy = 0.3336186E-01-0.736E-04
 d Force = 0.3776443E+01[ 0.347E+01, 0.408E+01]  d Ewald  = 0.3776707E+01-0.264E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.280938    0.895015
  FORCE total and by dimension   15.502116    3.990092
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.031201  see above
  kinetic energy EKIN   =         9.871318
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159882 eV

  maximum distance moved by ions :      0.29E-02

 Prediction of Wavefunctions ALPHA= 1.938 BETA=-0.944
    WAVPRE:  cpu time      0.1931: real time      0.1995
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135882.95 KBytes
  max/ min on nodes  :       7027.38       4301.02

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.6802: real time      8.7503


--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8449: real time      2.8654
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9687: real time      2.9902

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1452603E-01  (-0.1599282E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0985674 magnetization 

  free energy =  -0.179804567924E+04  energy without entropy=  -0.179804567924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2846: real time      0.2870
  RMM-DIIS:  cpu time      1.0327: real time      1.0395
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5006: real time      1.5110

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1670193E-02  (-0.2301448E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1033542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9500
  0.9500

  free energy =  -0.179804734943E+04  energy without entropy=  -0.179804734943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.1950: real time      1.2036
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6054: real time      1.6166

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4159926E-03  (-0.4246643E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1054387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1140
  1.1140  1.1140

  free energy =  -0.179804776543E+04  energy without entropy=  -0.179804776543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.8294: real time      0.8356
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1855: real time      1.1939

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1807052E-04  (-0.6347114E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1054387 magnetization 

  free energy =  -0.179804778350E+04  energy without entropy=  -0.179804778350E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0487: real time      0.0489
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5839: real time      0.5875
    FORCOR:  cpu time      0.0995: real time      0.1036
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.04778350 eV

  energy  without entropy=    -1798.04778350  energy(sigma->0) =    -1798.04778350
 
 d Force = 0.1644425E-01[-0.280E-01, 0.609E-01]  d Energy = 0.1658293E-01-0.139E-03
 d Force = 0.3487686E+01[ 0.317E+01, 0.381E+01]  d Ewald  = 0.3487975E+01-0.289E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.280810    0.889010
  FORCE total and by dimension   15.398102    3.847293
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.047783  see above
  kinetic energy EKIN   =         9.887350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160433 eV

  maximum distance moved by ions :      0.28E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   252.142
 mean temperature <T/S>/<1/S>  :   252.142

 Prediction of Wavefunctions ALPHA= 1.932 BETA=-0.939
    WAVPRE:  cpu time      0.1971: real time      0.2320
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135873.05 KBytes
  max/ min on nodes  :       7028.01       4298.73

    ORTHCH:  cpu time      0.2256: real time      0.2270
     LOOP+:  cpu time      8.6311: real time      8.7315


--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.0301: real time      3.0518
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1526: real time      3.1754

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.1150184E-01  (-0.2179429E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1047745 magnetization 

  free energy =  -0.179803626359E+04  energy without entropy=  -0.179803626359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2280: real time      0.2296
  RMM-DIIS:  cpu time      1.0165: real time      1.0336
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4248: real time      1.4448

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2188676E-02  (-0.2308719E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1048486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9968
  0.9968

  free energy =  -0.179803845226E+04  energy without entropy=  -0.179803845226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      1.1777: real time      1.1859
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5852: real time      1.5960

 eigenvalue-minimisations  :  1732
 total energy-change (2. order) :-0.3798746E-03  (-0.3869437E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1046927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8782
  0.8782  0.8782

  free energy =  -0.179803883214E+04  energy without entropy=  -0.179803883214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.8031: real time      0.8086
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1595: real time      1.1673

 eigenvalue-minimisations  :  1126
 total energy-change (2. order) :-0.5216929E-04  (-0.5725446E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1046927 magnetization 

  free energy =  -0.179803888431E+04  energy without entropy=  -0.179803888431E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5835: real time      0.5868
    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  =     -1798.03888431 eV

  energy  without entropy=    -1798.03888431  energy(sigma->0) =    -1798.03888431
 
 d Force =-0.8988282E-02[-0.559E-01, 0.379E-01]  d Energy =-0.8899191E-02-0.891E-04
 d Force = 0.3151924E+01[ 0.282E+01, 0.348E+01]  d Ewald  = 0.3152224E+01-0.300E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.308018    0.886641
  FORCE total and by dimension   15.357073    3.813322
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.038884  see above
  kinetic energy EKIN   =         9.878089
  kin. lattice  EKIN_LAT=         0.000000  (temperature  255.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160795 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.936 BETA=-0.943
    WAVPRE:  cpu time      0.1925: real time      0.1981
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135870.38 KBytes
  max/ min on nodes  :       7028.27       4299.56

    ORTHCH:  cpu time      0.2258: real time      0.2271
     LOOP+:  cpu time      8.6681: real time      8.7460


--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0619
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9197: real time      2.9411
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0464: real time      3.0687

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) : 0.4316220E-01  (-0.2619772E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1028183 magnetization 

  free energy =  -0.179799566994E+04  energy without entropy=  -0.179799566994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2263: real time      0.2278
  RMM-DIIS:  cpu time      1.0238: real time      1.0306
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4318: real time      1.4412

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2158695E-02  (-0.2201380E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1045823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  0.6361

  free energy =  -0.179799782863E+04  energy without entropy=  -0.179799782863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0802
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2268: real time      0.2284
  RMM-DIIS:  cpu time      1.1652: real time      1.1762
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5922: real time      1.6060

 eigenvalue-minimisations  :  1715
 total energy-change (2. order) :-0.3424618E-03  (-0.3481086E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1054449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8415
  0.8415  0.8415

  free energy =  -0.179799817110E+04  energy without entropy=  -0.179799817109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      0.8532: real time      0.8591
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2087: real time      1.2169

 eigenvalue-minimisations  :  1131
 total energy-change (2. order) :-0.4073849E-04  (-0.5480316E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1054449 magnetization 

  free energy =  -0.179799821183E+04  energy without entropy=  -0.179799821183E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5840: real time      0.5872
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.99821183 eV

  energy  without entropy=    -1797.99821183  energy(sigma->0) =    -1797.99821183
 
 d Force =-0.4073140E-01[-0.893E-01, 0.781E-02]  d Energy =-0.4067247E-01-0.589E-04
 d Force = 0.2785865E+01[ 0.245E+01, 0.312E+01]  d Ewald  = 0.2786156E+01-0.291E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.332161    0.890103
  FORCE total and by dimension   15.417036    3.862749
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.998212  see above
  kinetic energy EKIN   =         9.837298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  254.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160914 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.957
    WAVPRE:  cpu time      0.1848: real time      0.2458
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135876.20 KBytes
  max/ min on nodes  :       7030.19       4299.31

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.6175: real time      8.7423


--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.9797: real time      3.0011
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.1053: real time      3.1277

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.7774255E-01  (-0.2265645E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1032777 magnetization 

  free energy =  -0.179792042854E+04  energy without entropy=  -0.179792042854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2290: real time      0.2307
  RMM-DIIS:  cpu time      1.0980: real time      1.1057
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5065: real time      1.5171

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1982325E-02  (-0.2048352E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1050977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4744
  0.4744

  free energy =  -0.179792241087E+04  energy without entropy=  -0.179792241086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2273: real time      0.2295
  RMM-DIIS:  cpu time      1.1982: real time      1.2088
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6060: real time      1.6199

 eigenvalue-minimisations  :  1698
 total energy-change (2. order) :-0.3025198E-03  (-0.3131166E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1059256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9179
  0.9179  0.9179

  free energy =  -0.179792271339E+04  energy without entropy=  -0.179792271338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0850: real time      0.0857
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      0.8335: real time      0.8394
    ORTHCH:  cpu time      0.0654: real time      0.0660
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2227: real time      1.2315

 eigenvalue-minimisations  :  1101
 total energy-change (2. order) :-0.3402424E-04  (-0.5021053E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1059256 magnetization 

  free energy =  -0.179792274741E+04  energy without entropy=  -0.179792274741E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5857: real time      0.5891
    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  =     -1797.92274741 eV

  energy  without entropy=    -1797.92274741  energy(sigma->0) =    -1797.92274741
 
 d Force =-0.7553314E-01[-0.125E+00,-0.261E-01]  d Energy =-0.7546442E-01-0.687E-04
 d Force = 0.2410414E+01[ 0.208E+01, 0.275E+01]  d Ewald  = 0.2410698E+01-0.285E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.353684    0.900071
  FORCE total and by dimension   15.589694    3.909678
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.922747  see above
  kinetic energy EKIN   =         9.761946
  kin. lattice  EKIN_LAT=         0.000000  (temperature  252.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160802 eV

  maximum distance moved by ions :      0.26E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.979
    WAVPRE:  cpu time      0.1916: real time      0.1996
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135873.51 KBytes
  max/ min on nodes  :       7029.96       4298.76

    ORTHCH:  cpu time      0.2247: real time      0.2259
     LOOP+:  cpu time      8.7864: real time      8.8611


--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8500: real time      2.8709
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9738: real time      2.9955

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1119980E+00  (-0.1743443E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1047926 magnetization 

  free energy =  -0.179781071541E+04  energy without entropy=  -0.179781071539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0625
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.0395: real time      1.0577
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4574: real time      1.4784

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2069991E-02  (-0.2174194E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1063698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7194
  0.7194

  free energy =  -0.179781278540E+04  energy without entropy=  -0.179781278538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2303: real time      0.2321
  RMM-DIIS:  cpu time      1.1869: real time      1.1963
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5987: real time      1.6110

 eigenvalue-minimisations  :  1753
 total energy-change (2. order) :-0.3802549E-03  (-0.3867050E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1072179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0026
  1.0026  1.0026

  free energy =  -0.179781316565E+04  energy without entropy=  -0.179781316564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0646: real time      0.0859
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      0.8032: real time      0.8089
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1630: real time      1.1919

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.3986184E-04  (-0.5550337E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1072179 magnetization 

  free energy =  -0.179781320551E+04  energy without entropy=  -0.179781320550E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5773: real time      0.5909
    FORCOR:  cpu time      0.1010: real time      0.1015
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.81320551 eV

  energy  without entropy=    -1797.81320550  energy(sigma->0) =    -1797.81320551
 
 d Force =-0.1095357E+00[-0.159E+00,-0.603E-01]  d Energy =-0.1095419E+00 0.623E-05
 d Force = 0.2048470E+01[ 0.172E+01, 0.238E+01]  d Ewald  = 0.2048762E+01-0.291E-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     4.421727    0.915670
  FORCE total and by dimension   15.859866    3.956724
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.813206  see above
  kinetic energy EKIN   =         9.652811
  kin. lattice  EKIN_LAT=         0.000000  (temperature  249.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160394 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1926: real time      0.1997
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135876.73 KBytes
  max/ min on nodes  :       7030.09       4298.49

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      8.5315: real time      8.6441


--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.9355: real time      2.9565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0593: real time      3.0811

 eigenvalue-minimisations  :  2988
 total energy-change (2. order) : 0.1417365E+00  (-0.2145226E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1091421 magnetization 

  free energy =  -0.179767142920E+04  energy without entropy=  -0.179767142914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0611
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.0218: real time      1.0289
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4425

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2232471E-02  (-0.2288627E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1086599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7502
  0.7502

  free energy =  -0.179767366167E+04  energy without entropy=  -0.179767366161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2316
  RMM-DIIS:  cpu time      1.1644: real time      1.1773
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5757: real time      1.5918

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3475174E-03  (-0.3544853E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1084704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8719
  0.8719  0.8719

  free energy =  -0.179767400918E+04  energy without entropy=  -0.179767400913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2296
  RMM-DIIS:  cpu time      0.8117: real time      0.8173
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1673: real time      1.1754

 eigenvalue-minimisations  :  1122
 total energy-change (2. order) :-0.4680428E-04  (-0.5686503E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1084704 magnetization 

  free energy =  -0.179767405599E+04  energy without entropy=  -0.179767405593E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5846: real time      0.5879
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.67405599 eV

  energy  without entropy=    -1797.67405593  energy(sigma->0) =    -1797.67405596
 
 d Force =-0.1392564E+00[-0.188E+00,-0.909E-01]  d Energy =-0.1391495E+00-0.107E-03
 d Force = 0.1722006E+01[ 0.140E+01, 0.204E+01]  d Ewald  = 0.1722324E+01-0.318E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.887173    0.935019
  FORCE total and by dimension   16.195012    4.010898
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.674056  see above
  kinetic energy EKIN   =         9.514131
  kin. lattice  EKIN_LAT=         0.000000  (temperature  246.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159925 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.016
    WAVPRE:  cpu time      0.1897: real time      0.1974
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135874.27 KBytes
  max/ min on nodes  :       7029.20       4298.81

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.5776: real time      8.6517


--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9582: real time      2.9807
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0818: real time      3.1052

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.1640833E+00  (-0.1715499E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1116873 magnetization 

  free energy =  -0.179750992588E+04  energy without entropy=  -0.179750992565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.0215: real time      1.0287
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4338: real time      1.4437

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1975908E-02  (-0.2013892E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1106232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7026
  0.7026

  free energy =  -0.179751190179E+04  energy without entropy=  -0.179751190157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2851: real time      0.2868
  RMM-DIIS:  cpu time      1.1885: real time      1.1970
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6542: real time      1.6655

 eigenvalue-minimisations  :  1717
 total energy-change (2. order) :-0.3088632E-03  (-0.3120827E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1101415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6772
  0.6772  0.6772

  free energy =  -0.179751221065E+04  energy without entropy=  -0.179751221044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.7866: real time      0.7923
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1430: real time      1.1521

 eigenvalue-minimisations  :  1098
 total energy-change (2. order) :-0.4245280E-04  (-0.4779473E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1101415 magnetization 

  free energy =  -0.179751225311E+04  energy without entropy=  -0.179751225289E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0494
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6168: real time      0.6205
    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  =     -1797.51225311 eV

  energy  without entropy=    -1797.51225289  energy(sigma->0) =    -1797.51225300
 
 d Force =-0.1619855E+00[-0.209E+00,-0.115E+00]  d Energy =-0.1618029E+00-0.183E-03
 d Force = 0.1449900E+01[ 0.114E+01, 0.176E+01]  d Ewald  = 0.1450270E+01-0.370E-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     5.216976    0.955369
  FORCE total and by dimension   16.547480    4.306059
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.512253  see above
  kinetic energy EKIN   =         9.352808
  kin. lattice  EKIN_LAT=         0.000000  (temperature  241.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159445 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.014 BETA=-1.021
    WAVPRE:  cpu time      0.1913: real time      0.1976
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135879.34 KBytes
  max/ min on nodes  :       7028.36       4297.34

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      8.7071: real time      8.7789


--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8941: real time      2.9154
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.0186: real time      3.0408

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1784534E+00  (-0.2042010E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1126308 magnetization 

  free energy =  -0.179733375730E+04  energy without entropy=  -0.179733375649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.0207: real time      1.0280
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4330: real time      1.4432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1948814E-02  (-0.1980012E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1123741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4850
  0.4850

  free energy =  -0.179733570611E+04  energy without entropy=  -0.179733570527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2290: real time      0.2309
  RMM-DIIS:  cpu time      1.2110: real time      1.2202
    ORTHCH:  cpu time      0.0546: real time      0.0549
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6191: real time      1.6313

 eigenvalue-minimisations  :  1730
 total energy-change (2. order) :-0.3015821E-03  (-0.3140305E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1121475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5810
  0.5810  0.5810

  free energy =  -0.179733600770E+04  energy without entropy=  -0.179733600685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.7742: real time      0.7801
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1321: real time      1.1405

 eigenvalue-minimisations  :  1091
 total energy-change (2. order) :-0.3353785E-04  (-0.4571969E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1121475 magnetization 

  free energy =  -0.179733604123E+04  energy without entropy=  -0.179733604040E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0483: real time      0.0486
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6131: real time      0.6164
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0693: 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  =     -1797.33604123 eV

  energy  without entropy=    -1797.33604040  energy(sigma->0) =    -1797.33604082
 
 d Force =-0.1765615E+00[-0.222E+00,-0.131E+00]  d Energy =-0.1762119E+00-0.350E-03
 d Force = 0.1246456E+01[ 0.953E+00, 0.154E+01]  d Ewald  = 0.1246884E+01-0.429E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.397855    0.974968
  FORCE total and by dimension   16.886941    4.500766
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.336041  see above
  kinetic energy EKIN   =         9.176936
  kin. lattice  EKIN_LAT=         0.000000  (temperature  237.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159105 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.018
    WAVPRE:  cpu time      0.2194: real time      0.2318
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135883.73 KBytes
  max/ min on nodes  :       7029.28       4296.12

    ORTHCH:  cpu time      0.2245: real time      0.2257
     LOOP+:  cpu time      8.6406: real time      8.7189


--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7810: real time      2.8112
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9062: real time      2.9372

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1854102E+00  (-0.2728486E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1154376 magnetization 

  free energy =  -0.179715059745E+04  energy without entropy=  -0.179715059453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.0248: real time      1.0314
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4354: real time      1.4446

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2115497E-02  (-0.2157713E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1147007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4639
  0.4639

  free energy =  -0.179715271295E+04  energy without entropy=  -0.179715271007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.2126: real time      1.2210
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6217: real time      1.6327

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4099690E-03  (-0.4157140E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1142437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  0.7789  0.7789

  free energy =  -0.179715312292E+04  energy without entropy=  -0.179715312004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2280: real time      0.2298
  RMM-DIIS:  cpu time      0.8070: real time      0.8125
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1643: real time      1.1725

 eigenvalue-minimisations  :  1143
 total energy-change (2. order) :-0.3774220E-04  (-0.5627142E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1142437 magnetization 

  free energy =  -0.179715316066E+04  energy without entropy=  -0.179715315778E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5870: real time      0.5903
    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  =     -1797.15316066 eV

  energy  without entropy=    -1797.15315778  energy(sigma->0) =    -1797.15315922
 
 d Force =-0.1832357E+00[-0.228E+00,-0.139E+00]  d Energy =-0.1828806E+00-0.355E-03
 d Force = 0.1120725E+01[ 0.844E+00, 0.140E+01]  d Ewald  = 0.1121208E+01-0.482E-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     5.413581    0.993243
  FORCE total and by dimension   17.203470    4.582240
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.153161  see above
  kinetic energy EKIN   =         8.994378
  kin. lattice  EKIN_LAT=         0.000000  (temperature  232.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158783 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.012
    WAVPRE:  cpu time      0.1830: real time      0.2251
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135897.56 KBytes
  max/ min on nodes  :       7029.41       4296.15

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      8.4686: real time      8.5809


--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      2.7849: real time      2.8055
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9108: real time      2.9322

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1846291E+00  (-0.2350600E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1183991 magnetization 

  free energy =  -0.179696849381E+04  energy without entropy=  -0.179696848513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2282: real time      0.2299
  RMM-DIIS:  cpu time      1.0210: real time      1.0282
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4282: real time      1.4381

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1969947E-02  (-0.2112956E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1173502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7466
  0.7466

  free energy =  -0.179697046376E+04  energy without entropy=  -0.179697045526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0922: real time      0.0927
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      1.2043: real time      1.2147
    ORTHCH:  cpu time      0.0713: real time      0.0716
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0728: real time      0.0732
    MIXING:  cpu time      0.0031: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.6835: real time      1.6965

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4013833E-03  (-0.4066837E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1167787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9476
  0.9476  0.9476

  free energy =  -0.179697086514E+04  energy without entropy=  -0.179697085649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0629: real time      0.0634
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2422: real time      0.2439
  RMM-DIIS:  cpu time      0.8122: real time      0.8180
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1853: real time      1.1936

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.3837112E-04  (-0.6018842E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1167787 magnetization 

  free energy =  -0.179697090351E+04  energy without entropy=  -0.179697089473E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0508
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5839: real time      0.5879
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.97090351 eV

  energy  without entropy=    -1796.97089473  energy(sigma->0) =    -1796.97089912
 
 d Force =-0.1826274E+00[-0.226E+00,-0.139E+00]  d Energy =-0.1822571E+00-0.370E-03
 d Force = 0.1077133E+01[ 0.817E+00, 0.134E+01]  d Ewald  = 0.1077641E+01-0.508E-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     5.282512    1.010808
  FORCE total and by dimension   17.507711    4.563553
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.970904  see above
  kinetic energy EKIN   =         8.812426
  kin. lattice  EKIN_LAT=         0.000000  (temperature  228.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158478 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.1840: real time      0.2432
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135898.62 KBytes
  max/ min on nodes  :       7030.75       4295.73

    ORTHCH:  cpu time      0.2627: real time      0.2641
     LOOP+:  cpu time      8.5827: real time      8.7240


--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8973: real time      2.9183
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0222: real time      3.0443

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1768494E+00  (-0.2279631E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1207530 magnetization 

  free energy =  -0.179679401573E+04  energy without entropy=  -0.179679399171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0240: real time      0.0241
    EDDIAG:  cpu time      0.2751: real time      0.2767
  RMM-DIIS:  cpu time      1.0211: real time      1.0283
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4892: real time      1.4992

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1832175E-02  (-0.1882748E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1197961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  0.7911

  free energy =  -0.179679584790E+04  energy without entropy=  -0.179679582390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2892: real time      0.2910
  RMM-DIIS:  cpu time      1.2033: real time      1.2123
    ORTHCH:  cpu time      0.0703: real time      0.0707
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6856: real time      1.6977

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) :-0.3064288E-03  (-0.3141355E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1193247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8715
  0.8715  0.8715

  free energy =  -0.179679615433E+04  energy without entropy=  -0.179679613023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0821: real time      0.0827
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2412: real time      0.2428
  RMM-DIIS:  cpu time      0.8253: real time      0.8313
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2166: real time      1.2252

 eigenvalue-minimisations  :  1147
 total energy-change (2. order) :-0.3915974E-04  (-0.5147528E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1193247 magnetization 

  free energy =  -0.179679619349E+04  energy without entropy=  -0.179679616952E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5846: real time      0.5880
    FORCOR:  cpu time      0.0999: real time      0.1003
    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  =     -1796.79619349 eV

  energy  without entropy=    -1796.79616952  energy(sigma->0) =    -1796.79618151
 
 d Force =-0.1750316E+00[-0.218E+00,-0.132E+00]  d Energy =-0.1747100E+00-0.322E-03
 d Force = 0.1116855E+01[ 0.873E+00, 0.136E+01]  d Ewald  = 0.1117338E+01-0.483E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.030385    1.029088
  FORCE total and by dimension   17.824329    4.453840
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.796193  see above
  kinetic energy EKIN   =         8.638114
  kin. lattice  EKIN_LAT=         0.000000  (temperature  223.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158080 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   242.229
 mean temperature <T/S>/<1/S>  :   242.229

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.1904: real time      0.2638
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135894.45 KBytes
  max/ min on nodes  :       7031.45       4297.73

    ORTHCH:  cpu time      0.2228: real time      0.2240
     LOOP+:  cpu time      8.7541: real time      8.8910


--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7685: real time      2.7886
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8952: real time      2.9163

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1614186E+00  (-0.1436903E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1230478 magnetization 

  free energy =  -0.179663473571E+04  energy without entropy=  -0.179663467912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.3117: real time      0.3140
  RMM-DIIS:  cpu time      1.0285: real time      1.0355
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5208: real time      1.5315

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1704089E-02  (-0.1742366E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1224635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6891
  0.6891

  free energy =  -0.179663643980E+04  energy without entropy=  -0.179663638393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.1997: real time      1.2082
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6117: real time      1.6229

 eigenvalue-minimisations  :  1759
 total energy-change (2. order) :-0.3515075E-03  (-0.3600064E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1221247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6625
  0.6625  0.6625

  free energy =  -0.179663679130E+04  energy without entropy=  -0.179663673544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      0.7781: real time      0.7943
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1375: real time      1.1569

 eigenvalue-minimisations  :  1098
 total energy-change (2. order) :-0.3734233E-04  (-0.4671843E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1221247 magnetization 

  free energy =  -0.179663682865E+04  energy without entropy=  -0.179663677297E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5862: real time      0.5895
    FORCOR:  cpu time      0.1012: 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  =     -1796.63682865 eV

  energy  without entropy=    -1796.63677297  energy(sigma->0) =    -1796.63680081
 
 d Force =-0.1597224E+00[-0.201E+00,-0.118E+00]  d Energy =-0.1593648E+00-0.358E-03
 d Force = 0.1238692E+01[ 0.101E+01, 0.147E+01]  d Ewald  = 0.1239112E+01-0.420E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0812


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.018504    1.049718
  FORCE total and by dimension   18.181645    4.857063
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.636829  see above
  kinetic energy EKIN   =         8.479200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  219.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.157628 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.1898: real time      0.1994
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135893.49 KBytes
  max/ min on nodes  :       7030.42       4298.88

    ORTHCH:  cpu time      0.7930: real time      0.7963
     LOOP+:  cpu time      9.0788: real time      9.1672


--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0606
    SETDIJ:  cpu time      0.0122: real time      0.0124
     EDDAV:  cpu time      2.7238: real time      2.7465
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8481: real time      2.8721

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1363439E+00  (-0.1963624E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1258645 magnetization 

  free energy =  -0.179650044738E+04  energy without entropy=  -0.179650033376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2307
  RMM-DIIS:  cpu time      1.0237: real time      1.0308
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4337: real time      1.4436

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1561022E-02  (-0.1594232E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1249728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4643
  0.4643

  free energy =  -0.179650200840E+04  energy without entropy=  -0.179650189909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.1663: real time      1.1751
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5769: real time      1.5883

 eigenvalue-minimisations  :  1717
 total energy-change (2. order) :-0.2578233E-03  (-0.2690567E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1245086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6592
  0.6592  0.6592

  free energy =  -0.179650226623E+04  energy without entropy=  -0.179650215656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2298: real time      0.2316
  RMM-DIIS:  cpu time      0.7836: real time      0.7892
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1416: real time      1.1500

 eigenvalue-minimisations  :  1087
 total energy-change (2. order) :-0.2420632E-04  (-0.4083263E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1245086 magnetization 

  free energy =  -0.179650229043E+04  energy without entropy=  -0.179650217995E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5825: real time      0.5856
    FORCOR:  cpu time      0.1011: 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  =     -1796.50229043 eV

  energy  without entropy=    -1796.50217995  energy(sigma->0) =    -1796.50223519
 
 d Force =-0.1348543E+00[-0.175E+00,-0.951E-01]  d Energy =-0.1345382E+00-0.316E-03
 d Force = 0.1439386E+01[ 0.123E+01, 0.165E+01]  d Ewald  = 0.1439693E+01-0.307E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.344695    1.073067
  FORCE total and by dimension   18.586067    5.172581
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.502290  see above
  kinetic energy EKIN   =         8.345261
  kin. lattice  EKIN_LAT=         0.000000  (temperature  215.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.157029 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1834: real time      0.2223
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135895.88 KBytes
  max/ min on nodes  :       7029.79       4299.50

    ORTHCH:  cpu time      0.2234: real time      0.2246
     LOOP+:  cpu time      8.3326: real time      8.4352


--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7452: real time      2.7656
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8700: real time      2.8913

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.9941099E-01  (-0.1363159E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1280269 magnetization 

  free energy =  -0.179640285524E+04  energy without entropy=  -0.179640267111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0871: real time      1.0944
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4986: real time      1.5085

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1468198E-02  (-0.1556195E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1274097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6140
  0.6140

  free energy =  -0.179640432343E+04  energy without entropy=  -0.179640414538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2800: real time      0.2817
  RMM-DIIS:  cpu time      1.1930: real time      1.2014
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6537: real time      1.6649

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.3339900E-03  (-0.3461652E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1271437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9348
  0.9348  0.9348

  free energy =  -0.179640465742E+04  energy without entropy=  -0.179640447776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1212: real time      0.1231
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      0.8535: real time      0.8593
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2731: real time      1.2825

 eigenvalue-minimisations  :  1074
 total energy-change (2. order) :-0.2530980E-04  (-0.4557282E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1271437 magnetization 

  free energy =  -0.179640468273E+04  energy without entropy=  -0.179640450096E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5858: real time      0.5894
    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  =     -1796.40468273 eV

  energy  without entropy=    -1796.40450096  energy(sigma->0) =    -1796.40459185
 
 d Force =-0.9776721E-01[-0.135E+00,-0.610E-01]  d Energy =-0.9760770E-01-0.160E-03
 d Force = 0.1711899E+01[ 0.151E+01, 0.191E+01]  d Ewald  = 0.1712084E+01-0.185E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.712096    1.097951
  FORCE total and by dimension   19.017071    5.636371
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.404683  see above
  kinetic energy EKIN   =         8.248467
  kin. lattice  EKIN_LAT=         0.000000  (temperature  213.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.156216 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.1914: real time      0.1989
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135897.24 KBytes
  max/ min on nodes  :       7028.42       4298.49

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.6385: real time      8.7334


--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7150: real time      2.7345
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8380: real time      2.8585

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.4841189E-01  (-0.1751742E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1302112 magnetization 

  free energy =  -0.179635624553E+04  energy without entropy=  -0.179635598948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      1.0198: real time      1.0268
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4304: real time      1.4402

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1468234E-02  (-0.1568173E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1294189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7282
  0.7282

  free energy =  -0.179635771377E+04  energy without entropy=  -0.179635746109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2582: real time      0.2597
  RMM-DIIS:  cpu time      1.1694: real time      1.1778
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6088: real time      1.6201

 eigenvalue-minimisations  :  1707
 total energy-change (2. order) :-0.2626355E-03  (-0.2760266E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1291938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9246
  0.9246  0.9246

  free energy =  -0.179635797640E+04  energy without entropy=  -0.179635771970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      0.8229: real time      0.8291
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1820: real time      1.1906

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.2006748E-04  (-0.4256678E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1291938 magnetization 

  free energy =  -0.179635799647E+04  energy without entropy=  -0.179635773873E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0495
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5826: real time      0.5860
    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  =     -1796.35799647 eV

  energy  without entropy=    -1796.35773873  energy(sigma->0) =    -1796.35786760
 
 d Force =-0.4673580E-01[-0.803E-01,-0.131E-01]  d Energy =-0.4668626E-01-0.495E-04
 d Force = 0.2044230E+01[ 0.186E+01, 0.223E+01]  d Ewald  = 0.2044305E+01-0.756E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: 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     6.333706    1.121480
  FORCE total and by dimension   19.424597    6.226637
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.357996  see above
  kinetic energy EKIN   =         8.202657
  kin. lattice  EKIN_LAT=         0.000000  (temperature  212.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.155340 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.009
    WAVPRE:  cpu time      0.2401: real time      0.2463
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135898.81 KBytes
  max/ min on nodes  :       7028.64       4299.41

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      8.4497: real time      8.5409


--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.6646: real time      2.6936
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.7902: real time      2.8201

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.1660902E-01  (-0.2017596E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1310541 magnetization 

  free energy =  -0.179637458542E+04  energy without entropy=  -0.179637426903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      1.0186: real time      1.0270
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4258: real time      1.4370

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1391588E-02  (-0.1417942E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1310771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6774
  0.6774

  free energy =  -0.179637597701E+04  energy without entropy=  -0.179637566242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.1438: real time      1.1541
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5541: real time      1.5672

 eigenvalue-minimisations  :  1692
 total energy-change (2. order) :-0.2335074E-03  (-0.2417938E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1310551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7267
  0.7267  0.7267

  free energy =  -0.179637621052E+04  energy without entropy=  -0.179637589685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.7699: real time      0.7753
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1276: real time      1.1352

 eigenvalue-minimisations  :  1060
 total energy-change (2. order) :-0.2757469E-04  (-0.3643957E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1310551 magnetization 

  free energy =  -0.179637623809E+04  energy without entropy=  -0.179637592617E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5856: real time      0.5890
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.37623809 eV

  energy  without entropy=    -1796.37592617  energy(sigma->0) =    -1796.37608213
 
 d Force = 0.1821263E-01[-0.121E-01, 0.485E-01]  d Energy = 0.1824162E-01-0.290E-04
 d Force = 0.2417282E+01[ 0.224E+01, 0.260E+01]  d Ewald  = 0.2417290E+01-0.780E-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     6.847479    1.139446
  FORCE total and by dimension   19.735781    6.711578
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.376238  see above
  kinetic energy EKIN   =         8.221581
  kin. lattice  EKIN_LAT=         0.000000  (temperature  212.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.154657 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.007
    WAVPRE:  cpu time      0.1911: real time      0.1987
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135896.13 KBytes
  max/ min on nodes  :       7029.02       4302.36

    ORTHCH:  cpu time      0.2257: real time      0.2270
     LOOP+:  cpu time      8.2458: real time      8.3254


--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7385: real time      2.7583
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8627: real time      2.8834

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9262001E-01  (-0.1304984E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1321440 magnetization 

  free energy =  -0.179646883053E+04  energy without entropy=  -0.179646850426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.0222: real time      1.0289
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4346: real time      1.4439

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1333558E-02  (-0.1361562E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1320058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5613
  0.5613

  free energy =  -0.179647016409E+04  energy without entropy=  -0.179646984123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0827: real time      0.0832
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.2107: real time      1.2208
    ORTHCH:  cpu time      0.0561: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6424: real time      1.6554

 eigenvalue-minimisations  :  1725
 total energy-change (2. order) :-0.2755331E-03  (-0.2850987E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1319890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6540
  0.6540  0.6540

  free energy =  -0.179647043962E+04  energy without entropy=  -0.179647011785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.7366: real time      0.7440
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0954: real time      1.1052

 eigenvalue-minimisations  :  1033
 total energy-change (2. order) :-0.2521842E-04  (-0.3782139E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1319890 magnetization 

  free energy =  -0.179647046484E+04  energy without entropy=  -0.179647014533E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5787: real time      0.5909
    FORCOR:  cpu time      0.1336: real time      0.1341
    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  =     -1796.47046484 eV

  energy  without entropy=    -1796.47014533  energy(sigma->0) =    -1796.47030508
 
 d Force = 0.9424987E-01[ 0.661E-01, 0.122E+00]  d Energy = 0.9422675E-01 0.231E-04
 d Force = 0.2804676E+01[ 0.262E+01, 0.299E+01]  d Ewald  = 0.2804666E+01 0.108E-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     7.189643    1.147071
  FORCE total and by dimension   19.867854    7.029191
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.470465  see above
  kinetic energy EKIN   =         8.316134
  kin. lattice  EKIN_LAT=         0.000000  (temperature  215.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.154331 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
    WAVPRE:  cpu time      0.2090: real time      0.2194
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135899.39 KBytes
  max/ min on nodes  :       7028.89       4303.38

    ORTHCH:  cpu time      0.2379: real time      0.2428
     LOOP+:  cpu time      8.4393: real time      8.5255


--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0777
    SETDIJ:  cpu time      0.0206: real time      0.0206
     EDDAV:  cpu time      2.8941: real time      2.9134
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0449: real time      3.0653

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1735504E+00  (-0.1804217E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1314730 magnetization 

  free energy =  -0.179664399002E+04  energy without entropy=  -0.179664370694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.0628: real time      1.0701
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4749: real time      1.4849

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1402969E-02  (-0.1433561E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1319994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4704
  0.4704

  free energy =  -0.179664539299E+04  energy without entropy=  -0.179664511131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2266: real time      0.2317
  RMM-DIIS:  cpu time      1.2189: real time      1.2301
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6263: real time      1.6438

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.2822395E-03  (-0.2857233E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1324016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7162
  0.7162  0.7162

  free energy =  -0.179664567523E+04  energy without entropy=  -0.179664539366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0819
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2259: real time      0.2274
  RMM-DIIS:  cpu time      0.7456: real time      0.7511
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1213: real time      1.1292

 eigenvalue-minimisations  :  1046
 total energy-change (2. order) :-0.2456734E-04  (-0.3928990E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1324016 magnetization 

  free energy =  -0.179664569980E+04  energy without entropy=  -0.179664542015E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5855: real time      0.5891
    FORCOR:  cpu time      0.1014: real time      0.1019
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.64569980 eV

  energy  without entropy=    -1796.64542015  energy(sigma->0) =    -1796.64555997
 
 d Force = 0.1751712E+00[ 0.147E+00, 0.203E+00]  d Energy = 0.1752350E+00-0.637E-04
 d Force = 0.3173108E+01[ 0.298E+01, 0.336E+01]  d Ewald  = 0.3173126E+01-0.185E-04


--------------------------------------------------------------------------------------------------------


    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     7.312249    1.141241
  FORCE total and by dimension   19.766879    7.213855
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.645700  see above
  kinetic energy EKIN   =         8.491069
  kin. lattice  EKIN_LAT=         0.000000  (temperature  219.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.154631 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.991
    WAVPRE:  cpu time      0.1915: real time      0.1984
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135892.25 KBytes
  max/ min on nodes  :       7028.66       4305.52

    ORTHCH:  cpu time      0.2244: real time      0.2256
     LOOP+:  cpu time      8.6129: real time      8.6872


--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8853: real time      2.9060
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0110: real time      3.0327

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2507631E+00  (-0.1394773E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1304659 magnetization 

  free energy =  -0.179689643833E+04  energy without entropy=  -0.179689622556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0859: real time      0.0868
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2343: real time      0.2360
  RMM-DIIS:  cpu time      1.0309: real time      1.0381
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4743: real time      1.4846

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1353043E-02  (-0.1425033E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1311714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6833
  0.6833

  free energy =  -0.179689779137E+04  energy without entropy=  -0.179689757638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2303: real time      0.2322
  RMM-DIIS:  cpu time      1.1631: real time      1.1722
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5733: real time      1.5856

 eigenvalue-minimisations  :  1723
 total energy-change (2. order) :-0.3135700E-03  (-0.3205507E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1317211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8962
  0.8962  0.8962

  free energy =  -0.179689810494E+04  energy without entropy=  -0.179689788924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0953
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2274: real time      0.2287
  RMM-DIIS:  cpu time      0.7348: real time      0.7398
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0990: real time      1.1324

 eigenvalue-minimisations  :  1037
 total energy-change (2. order) :-0.2679491E-04  (-0.4532592E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1317211 magnetization 

  free energy =  -0.179689813174E+04  energy without entropy=  -0.179689791853E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5816: real time      0.5848
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1796.89813174 eV

  energy  without entropy=    -1796.89791853  energy(sigma->0) =    -1796.89802514
 
 d Force = 0.2523815E+00[ 0.222E+00, 0.282E+00]  d Energy = 0.2524319E+00-0.504E-04
 d Force = 0.3486230E+01[ 0.328E+01, 0.369E+01]  d Ewald  = 0.3486289E+01-0.596E-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     7.193533    1.120266
  FORCE total and by dimension   19.403585    7.152564
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1796.898132  see above
  kinetic energy EKIN   =         8.742629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  226.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.155503 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.979
    WAVPRE:  cpu time      0.1923: real time      0.1990
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135901.64 KBytes
  max/ min on nodes  :       7028.57       4306.91

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.5006: real time      8.5958


--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7275: real time      2.7496
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8505: real time      2.8735

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3142910E+00  (-0.1859336E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1281593 magnetization 

  free energy =  -0.179721239597E+04  energy without entropy=  -0.179721224529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2311: real time      0.2330
  RMM-DIIS:  cpu time      1.0209: real time      1.0280
    ORTHCH:  cpu time      0.0554: real time      0.0556
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4325: real time      1.4426

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1452156E-02  (-0.1496630E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1297295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7082
  0.7082

  free energy =  -0.179721384813E+04  energy without entropy=  -0.179721369750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.1518: real time      1.1602
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5609: real time      1.5717

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.2650672E-03  (-0.2721965E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1305103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7681
  0.7681  0.7681

  free energy =  -0.179721411319E+04  energy without entropy=  -0.179721396316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.7485: real time      0.7537
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1047: real time      1.1122

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.2592288E-04  (-0.3779447E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1305103 magnetization 

  free energy =  -0.179721413912E+04  energy without entropy=  -0.179721398962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5852: real time      0.5884
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1797.21413912 eV

  energy  without entropy=    -1797.21398962  energy(sigma->0) =    -1797.21406437
 
 d Force = 0.3159875E+00[ 0.281E+00, 0.351E+00]  d Energy = 0.3160074E+00-0.199E-04
 d Force = 0.3709851E+01[ 0.348E+01, 0.394E+01]  d Ewald  = 0.3709932E+01-0.802E-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     6.839084    1.085471
  FORCE total and by dimension   18.800916    6.787935
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.214139  see above
  kinetic energy EKIN   =         9.057305
  kin. lattice  EKIN_LAT=         0.000000  (temperature  234.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.156834 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.968
    WAVPRE:  cpu time      0.1902: real time      0.1974
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135900.18 KBytes
  max/ min on nodes  :       7029.11       4308.27

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.2915: real time      8.3601


--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7271: real time      2.7465
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8498: real time      2.8702

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.3555958E+00  (-0.1825518E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1264021 magnetization 

  free energy =  -0.179756970895E+04  energy without entropy=  -0.179756960629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2324: real time      0.2364
  RMM-DIIS:  cpu time      1.0552: real time      1.0619
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4680: real time      1.4803

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1856675E-02  (-0.1878246E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1277031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6313
  0.6313

  free energy =  -0.179757156562E+04  energy without entropy=  -0.179757146574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2317: real time      0.2334
  RMM-DIIS:  cpu time      1.2536: real time      1.2622
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6659: real time      1.6771

 eigenvalue-minimisations  :  1749
 total energy-change (2. order) :-0.4328832E-03  (-0.4397716E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1285323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6092
  0.6092  0.6092

  free energy =  -0.179757199851E+04  energy without entropy=  -0.179757189929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.7852: real time      0.7908
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1460: real time      1.1541

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.4141200E-04  (-0.5176129E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1285323 magnetization 

  free energy =  -0.179757203992E+04  energy without entropy=  -0.179757194099E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0490: real time      0.0493
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5850: real time      0.5883
    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  =     -1797.57203992 eV

  energy  without entropy=    -1797.57194099  energy(sigma->0) =    -1797.57199046
 
 d Force = 0.3578347E+00[ 0.317E+00, 0.399E+00]  d Energy = 0.3579008E+00-0.661E-04
 d Force = 0.3818114E+01[ 0.355E+01, 0.408E+01]  d Ewald  = 0.3818152E+01-0.383E-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     6.294045    1.040897
  FORCE total and by dimension   18.028871    6.158755
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.572040  see above
  kinetic energy EKIN   =         9.413536
  kin. lattice  EKIN_LAT=         0.000000  (temperature  243.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.158504 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   221.268
 mean temperature <T/S>/<1/S>  :   221.268

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.960
    WAVPRE:  cpu time      0.1955: real time      0.2069
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135904.20 KBytes
  max/ min on nodes  :       7028.27       4310.30

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.4885: real time      8.5787


--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8336: real time      2.8539
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9568: real time      2.9781

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.3709972E+00  (-0.2925158E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1234616 magnetization 

  free energy =  -0.179794299569E+04  energy without entropy=  -0.179794292972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2339: real time      0.2356
  RMM-DIIS:  cpu time      1.0219: real time      1.0286
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4367: real time      1.4462

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2076687E-02  (-0.2109246E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1253338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4940
  0.4940

  free energy =  -0.179794507237E+04  energy without entropy=  -0.179794500546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.1943: real time      1.2072
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6061: real time      1.6215

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) :-0.3569132E-03  (-0.3619775E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1263854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6104
  0.6104  0.6104

  free energy =  -0.179794542929E+04  energy without entropy=  -0.179794536299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      0.8186: real time      0.8242
    ORTHCH:  cpu time      0.0633: real time      0.0636
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1832: real time      1.1912

 eigenvalue-minimisations  :  1119
 total energy-change (2. order) :-0.4147214E-04  (-0.5290919E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1263854 magnetization 

  free energy =  -0.179794547076E+04  energy without entropy=  -0.179794540543E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0532: real time      0.0534
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5853: real time      0.5885
    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  =     -1797.94547076 eV

  energy  without entropy=    -1797.94540543  energy(sigma->0) =    -1797.94543809
 
 d Force = 0.3734117E+00[ 0.325E+00, 0.422E+00]  d Energy = 0.3734308E+00-0.192E-04
 d Force = 0.3798190E+01[ 0.350E+01, 0.409E+01]  d Ewald  = 0.3798121E+01 0.694E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.614267    0.991969
  FORCE total and by dimension   17.181414    5.354425
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1797.945471  see above
  kinetic energy EKIN   =         9.785294
  kin. lattice  EKIN_LAT=         0.000000  (temperature  253.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160176 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.949 BETA=-0.957
    WAVPRE:  cpu time      0.1914: real time      0.1989
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135908.91 KBytes
  max/ min on nodes  :       7028.80       4312.97

    ORTHCH:  cpu time      0.2650: real time      0.2664
     LOOP+:  cpu time      8.5713: real time      8.6438


--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.7474: real time      2.7775
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8707: real time      2.9016

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3599283E+00  (-0.2138162E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1207950 magnetization 

  free energy =  -0.179830535755E+04  energy without entropy=  -0.179830531302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0874
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.0214: real time      1.0282
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4558: real time      1.4652

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2136587E-02  (-0.2178815E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1227760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5184
  0.5184

  free energy =  -0.179830749414E+04  energy without entropy=  -0.179830744925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2309: real time      0.2326
  RMM-DIIS:  cpu time      1.1616: real time      1.1732
    ORTHCH:  cpu time      0.0574: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5742: real time      1.5886

 eigenvalue-minimisations  :  1722
 total energy-change (2. order) :-0.3849203E-03  (-0.3998228E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1238719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7610
  0.7610  0.7610

  free energy =  -0.179830787906E+04  energy without entropy=  -0.179830783444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.7998: real time      0.8054
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1570: real time      1.1649

 eigenvalue-minimisations  :  1119
 total energy-change (2. order) :-0.3463512E-04  (-0.5524494E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1238719 magnetization 

  free energy =  -0.179830791369E+04  energy without entropy=  -0.179830786986E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5857: real time      0.5890
    FORCOR:  cpu time      0.1006: real time      0.1088
    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  =     -1798.30791369 eV

  energy  without entropy=    -1798.30786986  energy(sigma->0) =    -1798.30789178
 
 d Force = 0.3624669E+00[ 0.308E+00, 0.417E+00]  d Energy = 0.3624429E+00 0.240E-04
 d Force = 0.3651994E+01[ 0.333E+01, 0.398E+01]  d Ewald  = 0.3651754E+01 0.241E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.877821    0.945163
  FORCE total and by dimension   16.370701    4.572699
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.307914  see above
  kinetic energy EKIN   =        10.146298
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.161616 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.953 BETA=-0.962
    WAVPRE:  cpu time      0.1920: real time      0.1989
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135918.76 KBytes
  max/ min on nodes  :       7029.94       4314.73

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.4060: real time      8.4933


--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.6869: real time      2.7061
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8130: real time      2.8330

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.3260029E+00  (-0.2458141E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1175482 magnetization 

  free energy =  -0.179863388194E+04  energy without entropy=  -0.179863385187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.0199: real time      1.0268
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4329: real time      1.4425

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2312183E-02  (-0.2388367E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1202919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6333
  0.6333

  free energy =  -0.179863619412E+04  energy without entropy=  -0.179863616204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      1.2276: real time      1.2360
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6377: real time      1.6489

 eigenvalue-minimisations  :  1749
 total energy-change (2. order) :-0.3895493E-03  (-0.4088213E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1216097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8422
  0.8422  0.8422

  free energy =  -0.179863658367E+04  energy without entropy=  -0.179863655199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0811: real time      0.0817
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      0.8357: real time      0.8415
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2138: real time      1.2220

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.3459267E-04  (-0.5736121E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1216097 magnetization 

  free energy =  -0.179863661826E+04  energy without entropy=  -0.179863658745E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5834: real time      0.5873
    FORCOR:  cpu time      0.1130: real time      0.1134
    FORHAR:  cpu time      0.0709: real time      0.0711
    MIXING:  cpu time      0.0032: real time      0.0032
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.63661826 eV

  energy  without entropy=    -1798.63658745  energy(sigma->0) =    -1798.63660286
 
 d Force = 0.3288170E+00[ 0.270E+00, 0.388E+00]  d Energy = 0.3287046E+00 0.112E-03
 d Force = 0.3395748E+01[ 0.305E+01, 0.374E+01]  d Ewald  = 0.3395306E+01 0.443E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0792


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.148980    0.906041
  FORCE total and by dimension   15.693098    3.774474
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.636618  see above
  kinetic energy EKIN   =        10.474012
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.162606 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.965 BETA=-0.974
    WAVPRE:  cpu time      0.2047: real time      0.2120
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135911.79 KBytes
  max/ min on nodes  :       7027.90       4316.88

    ORTHCH:  cpu time      0.2256: real time      0.2270
     LOOP+:  cpu time      8.4927: real time      8.5604


--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7788: real time      2.7982
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0803: real time      0.0806
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9319: real time      2.9522

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2756318E+00  (-0.2346397E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1170208 magnetization 

  free energy =  -0.179891221545E+04  energy without entropy=  -0.179891219306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2912: real time      0.2928
  RMM-DIIS:  cpu time      1.0728: real time      1.0813
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5457: real time      1.5571

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2495503E-02  (-0.2539941E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1184249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6778
  0.6778

  free energy =  -0.179891471095E+04  energy without entropy=  -0.179891468831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.2184: real time      1.2297
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6283: real time      1.6423

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.4234613E-03  (-0.4421750E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1189986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8183
  0.8183  0.8183

  free energy =  -0.179891513442E+04  energy without entropy=  -0.179891511194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0565: real time      0.0650
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      0.8232: real time      0.8292
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1777: real time      1.1941

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.4971633E-04  (-0.6374638E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1189986 magnetization 

  free energy =  -0.179891518413E+04  energy without entropy=  -0.179891516177E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0491
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5832: real time      0.5865
    FORCOR:  cpu time      0.1009: 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  =     -1798.91518413 eV

  energy  without entropy=    -1798.91516177  energy(sigma->0) =    -1798.91517295
 
 d Force = 0.2786987E+00[ 0.216E+00, 0.341E+00]  d Energy = 0.2785659E+00 0.133E-03
 d Force = 0.3056304E+01[ 0.269E+01, 0.342E+01]  d Ewald  = 0.3055670E+01 0.633E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.701039    0.877881
  FORCE total and by dimension   15.205349    3.155076
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.915184  see above
  kinetic energy EKIN   =        10.752049
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.163135 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1926: real time      0.1993
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135912.78 KBytes
  max/ min on nodes  :       7026.92       4318.68

    ORTHCH:  cpu time      0.2246: real time      0.2258
     LOOP+:  cpu time      8.6715: real time      8.7516


--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7934: real time      2.8132
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0539: real time      0.0542
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9199: real time      2.9406

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2165664E+00  (-0.2660068E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1154419 magnetization 

  free energy =  -0.179913170081E+04  energy without entropy=  -0.179913168428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2340: real time      0.2356
  RMM-DIIS:  cpu time      1.0281: real time      1.0351
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4438: real time      1.4534

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2597212E-02  (-0.2642352E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1165383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6409
  0.6409

  free energy =  -0.179913429802E+04  energy without entropy=  -0.179913428167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.1680: real time      1.1766
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5818: real time      1.5930

 eigenvalue-minimisations  :  1699
 total energy-change (2. order) :-0.3806473E-03  (-0.4011739E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1169377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7013
  0.7013  0.7013

  free energy =  -0.179913467867E+04  energy without entropy=  -0.179913466247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2380: real time      0.2495
  RMM-DIIS:  cpu time      0.8274: real time      0.8332
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1940: real time      1.2122

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.5185886E-04  (-0.6356248E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1169377 magnetization 

  free energy =  -0.179913473053E+04  energy without entropy=  -0.179913471431E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5866: real time      0.5901
    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  =     -1799.13473053 eV

  energy  without entropy=    -1799.13471431  energy(sigma->0) =    -1799.13472242
 
 d Force = 0.2197553E+00[ 0.157E+00, 0.283E+00]  d Energy = 0.2195464E+00 0.209E-03
 d Force = 0.2666324E+01[ 0.230E+01, 0.303E+01]  d Ewald  = 0.2665549E+01 0.775E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.609116    0.862240
  FORCE total and by dimension   14.934438    3.035352
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.134731  see above
  kinetic energy EKIN   =        10.971586
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.163145 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.010
    WAVPRE:  cpu time      0.1898: real time      0.2011
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135911.32 KBytes
  max/ min on nodes  :       7026.56       4320.07

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.4849: real time      8.5678


--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7069: real time      2.7260
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8301: real time      2.8501

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1562762E+00  (-0.2717664E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1146561 magnetization 

  free energy =  -0.179929095487E+04  energy without entropy=  -0.179929094358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2316: real time      0.2333
  RMM-DIIS:  cpu time      1.0203: real time      1.0271
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4335: real time      1.4432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2708422E-02  (-0.2733344E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1148580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4997
  0.4997

  free energy =  -0.179929366329E+04  energy without entropy=  -0.179929365201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.1749: real time      1.1859
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5868: real time      1.6003

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3852616E-03  (-0.4104045E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1148970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5933
  0.5933  0.5933

  free energy =  -0.179929404856E+04  energy without entropy=  -0.179929403731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.8311: real time      0.8369
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1901: real time      1.1982

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.4737618E-04  (-0.5932502E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1148970 magnetization 

  free energy =  -0.179929409593E+04  energy without entropy=  -0.179929408459E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5826: real time      0.5858
    FORCOR:  cpu time      0.1016: 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  =     -1799.29409593 eV

  energy  without entropy=    -1799.29408459  energy(sigma->0) =    -1799.29409026
 
 d Force = 0.1594172E+00[ 0.975E-01, 0.221E+00]  d Energy = 0.1593654E+00 0.518E-04
 d Force = 0.2259260E+01[ 0.189E+01, 0.263E+01]  d Ewald  = 0.2258400E+01 0.860E-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     3.519754    0.857813
  FORCE total and by dimension   14.857761    3.402109
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.294096  see above
  kinetic energy EKIN   =        11.131163
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.162933 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.015 BETA=-1.024
    WAVPRE:  cpu time      0.1915: real time      0.1983
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135909.65 KBytes
  max/ min on nodes  :       7022.78       4321.16

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      8.3854: real time      8.4537


--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.8185: real time      2.8387
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0515
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      2.9445: real time      2.9660

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1005286E+00  (-0.2834894E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1125416 magnetization 

  free energy =  -0.179939457720E+04  energy without entropy=  -0.179939456967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.0505: real time      1.0580
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4610: real time      1.4712

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2754331E-02  (-0.2796831E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1128955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4715
  0.4715

  free energy =  -0.179939733153E+04  energy without entropy=  -0.179939732401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.2071: real time      1.2156
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6193: real time      1.6304

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) :-0.4384360E-03  (-0.4633071E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1130499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7015
  0.7015  0.7015

  free energy =  -0.179939776997E+04  energy without entropy=  -0.179939776246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      0.8540: real time      0.8598
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2137: real time      1.2219

 eigenvalue-minimisations  :  1173
 total energy-change (2. order) :-0.4350859E-04  (-0.6344591E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1130499 magnetization 

  free energy =  -0.179939781348E+04  energy without entropy=  -0.179939780583E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5856: real time      0.5890
    FORCOR:  cpu time      0.1002: 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  =     -1799.39781348 eV

  energy  without entropy=    -1799.39780583  energy(sigma->0) =    -1799.39780966
 
 d Force = 0.1037704E+00[ 0.443E-01, 0.163E+00]  d Energy = 0.1037175E+00 0.529E-04
 d Force = 0.1865112E+01[ 0.151E+01, 0.222E+01]  d Ewald  = 0.1864247E+01 0.865E-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     3.719619    0.861865
  FORCE total and by dimension   14.927940    3.678686
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.397813  see above
  kinetic energy EKIN   =        11.235368
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.162446 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.031
    WAVPRE:  cpu time      0.1925: real time      0.1986
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135914.89 KBytes
  max/ min on nodes  :       7023.52       4323.23

    ORTHCH:  cpu time      0.2258: real time      0.2271
     LOOP+:  cpu time      8.6071: real time      8.6764


--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0121
     EDDAV:  cpu time      2.6877: real time      2.7082
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.8133: real time      2.8348

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) :-0.5340746E-01  (-0.3934781E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1115806 magnetization 

  free energy =  -0.179945117743E+04  energy without entropy=  -0.179945117262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0246: real time      1.0315
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4362: real time      1.4457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2964986E-02  (-0.3072401E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1112179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6296
  0.6296

  free energy =  -0.179945414241E+04  energy without entropy=  -0.179945413779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2319
  RMM-DIIS:  cpu time      1.1858: real time      1.1940
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5960: real time      1.6071

 eigenvalue-minimisations  :  1709
 total energy-change (2. order) :-0.4096538E-03  (-0.4321976E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1110152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8425
  0.8425  0.8425

  free energy =  -0.179945455207E+04  energy without entropy=  -0.179945454743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2300: real time      0.2326
  RMM-DIIS:  cpu time      0.8759: real time      0.8823
    ORTHCH:  cpu time      0.0736: real time      0.0739
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2516: real time      1.2613

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.4755376E-04  (-0.6918863E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1110152 magnetization 

  free energy =  -0.179945459962E+04  energy without entropy=  -0.179945459483E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6402: real time      0.6443
    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  =     -1799.45459962 eV

  energy  without entropy=    -1799.45459483  energy(sigma->0) =    -1799.45459722
 
 d Force = 0.5684320E-01[ 0.222E-03, 0.113E+00]  d Energy = 0.5678614E-01 0.571E-04
 d Force = 0.1507319E+01[ 0.116E+01, 0.185E+01]  d Ewald  = 0.1506526E+01 0.793E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.962632    0.871251
  FORCE total and by dimension   15.090517    3.832242
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.454600  see above
  kinetic energy EKIN   =        11.292809
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.161791 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.023 BETA=-1.030
    WAVPRE:  cpu time      0.2032: real time      0.2101
    FEWALD:  cpu time      0.0110: real time      0.0110

 real space projection operators:
  total allocation   :     135919.48 KBytes
  max/ min on nodes  :       7022.66       4324.13

    ORTHCH:  cpu time      0.2478: real time      0.2492
     LOOP+:  cpu time      8.5363: real time      8.6059


--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6225: real time      2.6513
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.7466: real time      2.7762

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) :-0.1700065E-01  (-0.3199251E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1099494 magnetization 

  free energy =  -0.179947155272E+04  energy without entropy=  -0.179947154999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.0201: real time      1.0271
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4303: real time      1.4401

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2951343E-02  (-0.3012679E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1094956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6861
  0.6861

  free energy =  -0.179947450406E+04  energy without entropy=  -0.179947450139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1406: real time      0.1413
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2260: real time      0.2274
  RMM-DIIS:  cpu time      1.1848: real time      1.1930
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6725: real time      1.6833

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.4468575E-03  (-0.4669060E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1092469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6884
  0.6884  0.6884

  free energy =  -0.179947495092E+04  energy without entropy=  -0.179947494822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.8779: real time      0.8839
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2353: real time      1.2436

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.5325413E-04  (-0.6799487E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1092469 magnetization 

  free energy =  -0.179947500418E+04  energy without entropy=  -0.179947500142E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5855: real time      0.5893
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0020: real time      0.0021
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.47500418 eV

  energy  without entropy=    -1799.47500142  energy(sigma->0) =    -1799.47500280
 
 d Force = 0.2038779E-01[-0.333E-01, 0.741E-01]  d Energy = 0.2040456E-01-0.168E-04
 d Force = 0.1201984E+01[ 0.876E+00, 0.153E+01]  d Ewald  = 0.1201316E+01 0.668E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.121094    0.883220
  FORCE total and by dimension   15.297814    3.840704
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.475004  see above
  kinetic energy EKIN   =        11.313861
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.161143 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.018 BETA=-1.026
    WAVPRE:  cpu time      0.1834: real time      0.2344
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135921.83 KBytes
  max/ min on nodes  :       7021.20       4325.06

    ORTHCH:  cpu time      0.2251: real time      0.2265
     LOOP+:  cpu time      8.4249: real time      8.5456


--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.7277: real time      2.7482
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8524: real time      2.8738

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8389164E-02  (-0.3315941E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1081258 magnetization 

  free energy =  -0.179946656176E+04  energy without entropy=  -0.179946656031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0205: real time      1.0277
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4307: real time      1.4407

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2878882E-02  (-0.2924257E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1074300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6499
  0.6499

  free energy =  -0.179946944064E+04  energy without entropy=  -0.179946943921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.2184: real time      1.2290
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6273: real time      1.6407

 eigenvalue-minimisations  :  1749
 total energy-change (2. order) :-0.4817080E-03  (-0.4939509E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1069849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5885
  0.5885  0.5885

  free energy =  -0.179946992235E+04  energy without entropy=  -0.179946992090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0799
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      0.8717: real time      0.8782
    ORTHCH:  cpu time      0.0581: real time      0.0590
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2489: real time      1.2582

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.6057337E-04  (-0.7171827E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1069849 magnetization 

  free energy =  -0.179946998292E+04  energy without entropy=  -0.179946998145E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6241: real time      0.6277
    FORCOR:  cpu time      0.1147: real time      0.1152
    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  =     -1799.46998292 eV

  energy  without entropy=    -1799.46998145  energy(sigma->0) =    -1799.46998219
 
 d Force =-0.5183577E-02[-0.562E-01, 0.459E-01]  d Energy =-0.5021254E-02-0.162E-03
 d Force = 0.9577200E+00[ 0.649E+00, 0.127E+01]  d Ewald  = 0.9571988E+00 0.521E-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     4.151690    0.895702
  FORCE total and by dimension   15.514006    3.688032
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.469983  see above
  kinetic energy EKIN   =        11.309326
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160657 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   280.504
 mean temperature <T/S>/<1/S>  :   280.504

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.018
    WAVPRE:  cpu time      0.1922: real time      0.2410
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135923.05 KBytes
  max/ min on nodes  :       7019.10       4328.51

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.5581: real time      8.6701


--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9458: real time      2.9681
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0717: real time      3.0950

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.2375997E-01  (-0.2574294E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1053966 magnetization 

  free energy =  -0.179944616238E+04  energy without entropy=  -0.179944616166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.0669: real time      1.0744
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4752: real time      1.4855

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2715291E-02  (-0.2764324E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1050685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4768
  0.4768

  free energy =  -0.179944887767E+04  energy without entropy=  -0.179944887697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.2523: real time      1.2611
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6602: real time      1.6720

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.5112748E-03  (-0.5217676E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1047786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5493
  0.5493  0.5493

  free energy =  -0.179944938895E+04  energy without entropy=  -0.179944938824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      0.8432: real time      0.8494
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2008: real time      1.2094

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.5030636E-04  (-0.6884767E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1047786 magnetization 

  free energy =  -0.179944943925E+04  energy without entropy=  -0.179944943853E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5845: real time      0.5879
    FORCOR:  cpu time      0.1016: real time      0.1021
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0009: real time      0.0009
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.44943925 eV

  energy  without entropy=    -1799.44943853  energy(sigma->0) =    -1799.44943889
 
 d Force =-0.2074731E-01[-0.697E-01, 0.282E-01]  d Energy =-0.2054367E-01-0.204E-03
 d Force = 0.7766554E+00[ 0.486E+00, 0.107E+01]  d Ewald  = 0.7762893E+00 0.366E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0885


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.202385    0.908008
  FORCE total and by dimension   15.727162    3.820201
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.449439  see above
  kinetic energy EKIN   =        11.289174
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160265 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.010
    WAVPRE:  cpu time      0.1834: real time      0.2088
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135923.73 KBytes
  max/ min on nodes  :       7018.45       4328.07

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.7627: real time      8.8688


--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8525: real time      2.8733
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9754: real time      2.9971

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.3023306E-01  (-0.2871138E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1032899 magnetization 

  free energy =  -0.179941915589E+04  energy without entropy=  -0.179941915556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.8899: real time      1.9007
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.3040: real time      2.3175

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2302754E-02  (-0.2360434E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1026082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4104
  0.4104

  free energy =  -0.179942145864E+04  energy without entropy=  -0.179942145833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2257: real time      0.2271
  RMM-DIIS:  cpu time      1.1638: real time      1.1829
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5699: real time      1.5915

 eigenvalue-minimisations  :  1727
 total energy-change (2. order) :-0.3683281E-03  (-0.3736361E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1020909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7422
  0.7422  0.7422

  free energy =  -0.179942182697E+04  energy without entropy=  -0.179942182665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0847
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      2.2309: real time      2.2400
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.5876: real time      2.6220

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.3373632E-04  (-0.6207365E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1020909 magnetization 

  free energy =  -0.179942186071E+04  energy without entropy=  -0.179942186038E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0495
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5772: real time      0.5804
    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  =     -1799.42186071 eV

  energy  without entropy=    -1799.42186038  energy(sigma->0) =    -1799.42186054
 
 d Force =-0.2785189E-01[-0.752E-01, 0.195E-01]  d Energy =-0.2757854E-01-0.273E-03
 d Force = 0.6566774E+00[ 0.381E+00, 0.932E+00]  d Ewald  = 0.6564430E+00 0.234E-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     4.684349    0.919485
  FORCE total and by dimension   15.925944    4.239706
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.421861  see above
  kinetic energy EKIN   =        11.261839
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160022 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.1933: real time      0.1996
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135923.23 KBytes
  max/ min on nodes  :       7017.11       4328.96

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time     10.7757: real time     10.8832


--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8370: real time      2.8574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9603: real time      2.9815

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.3027574E-01  (-0.2009188E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1004760 magnetization 

  free energy =  -0.179939155123E+04  energy without entropy=  -0.179939155109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0190: real time      1.0263
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4302: real time      1.4402

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2018460E-02  (-0.2158700E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0998461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6308
  0.6308

  free energy =  -0.179939356969E+04  energy without entropy=  -0.179939356956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.1807: real time      1.1894
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5922: real time      1.6037

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3821770E-03  (-0.4000508E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0994882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8979
  0.8979  0.8979

  free energy =  -0.179939395187E+04  energy without entropy=  -0.179939395174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      0.8791: real time      0.8850
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2351: real time      1.2432

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.2321068E-04  (-0.5864592E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0994882 magnetization 

  free energy =  -0.179939397508E+04  energy without entropy=  -0.179939397494E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5867: real time      0.5901
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.39397508 eV

  energy  without entropy=    -1799.39397494  energy(sigma->0) =    -1799.39397501
 
 d Force =-0.2812233E-01[-0.743E-01, 0.181E-01]  d Energy =-0.2788563E-01-0.237E-03
 d Force = 0.5924370E+00[ 0.331E+00, 0.854E+00]  d Ewald  = 0.5922967E+00 0.140E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.097974    0.930603
  FORCE total and by dimension   16.118518    4.600819
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.393975  see above
  kinetic energy EKIN   =        11.234160
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159815 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.1926: real time      0.1991
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135926.73 KBytes
  max/ min on nodes  :       7017.16       4330.74

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.5655: real time      8.6330


--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.2236: real time      3.2450
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.3486: real time      3.3709

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2483886E-01  (-0.2536350E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0969622 magnetization 

  free energy =  -0.179936911301E+04  energy without entropy=  -0.179936911296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      1.1051: real time      1.1128
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5181: real time      1.5285

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1929642E-02  (-0.2003710E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0965899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  0.7852

  free energy =  -0.179937104265E+04  energy without entropy=  -0.179937104261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0811
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.1729: real time      1.1817
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6006: real time      1.6138

 eigenvalue-minimisations  :  1732
 total energy-change (2. order) :-0.3148099E-03  (-0.3266059E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0963908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8829
  0.8829  0.8829

  free energy =  -0.179937135746E+04  energy without entropy=  -0.179937135741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      0.8684: real time      0.8777
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2237: real time      1.2353

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) :-0.3237102E-04  (-0.5050590E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0963908 magnetization 

  free energy =  -0.179937138983E+04  energy without entropy=  -0.179937138978E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0521
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5839: real time      0.5872
    FORCOR:  cpu time      0.1009: real time      0.1014
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.37138983 eV

  energy  without entropy=    -1799.37138978  energy(sigma->0) =    -1799.37138981
 
 d Force =-0.2282544E-01[-0.682E-01, 0.225E-01]  d Energy =-0.2258525E-01-0.240E-03
 d Force = 0.5776569E+00[ 0.328E+00, 0.827E+00]  d Ewald  = 0.5775605E+00 0.965E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.425098    0.940956
  FORCE total and by dimension   16.297838    4.900418
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.371390  see above
  kinetic energy EKIN   =        11.211705
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159685 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1926: real time      0.2000
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135929.80 KBytes
  max/ min on nodes  :       7013.19       4333.12

    ORTHCH:  cpu time      0.2459: real time      0.2473
     LOOP+:  cpu time      9.0584: real time      9.1341


--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0799
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.7291: real time      3.7530
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0539: real time      0.0542
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.8755: real time      3.9005

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1509966E-01  (-0.1758993E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0933786 magnetization 

  free energy =  -0.179935625780E+04  energy without entropy=  -0.179935625778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      1.0630: real time      1.0717
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4716: real time      1.4829

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1748692E-02  (-0.1804980E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0932361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  0.7755

  free energy =  -0.179935800649E+04  energy without entropy=  -0.179935800648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.1033
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2229: real time      0.2246
  RMM-DIIS:  cpu time      1.1984: real time      1.2073
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6041: real time      1.6577

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.3657942E-03  (-0.3706674E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0931588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7042
  0.7042  0.7042

  free energy =  -0.179935837229E+04  energy without entropy=  -0.179935837227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2342: real time      0.2456
  RMM-DIIS:  cpu time      0.8151: real time      0.8210
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1774: real time      1.1955

 eigenvalue-minimisations  :  1135
 total energy-change (2. order) :-0.3641094E-04  (-0.4546997E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0931588 magnetization 

  free energy =  -0.179935840870E+04  energy without entropy=  -0.179935840868E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5823: real time      0.5857
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.35840870 eV

  energy  without entropy=    -1799.35840868  energy(sigma->0) =    -1799.35840869
 
 d Force =-0.1316660E-01[-0.580E-01, 0.316E-01]  d Energy =-0.1298114E-01-0.185E-03
 d Force = 0.6052753E+00[ 0.366E+00, 0.845E+00]  d Ewald  = 0.6051739E+00 0.101E-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     5.654252    0.950775
  FORCE total and by dimension   16.467911    5.137759
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.358409  see above
  kinetic energy EKIN   =        11.198843
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159566 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.997
    WAVPRE:  cpu time      0.1914: real time      0.1987
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135931.04 KBytes
  max/ min on nodes  :       7011.23       4334.74

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      9.4702: real time      9.5965


--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.6901: real time      2.7101
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8126: real time      2.8335

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2044873E-02  (-0.2614873E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0900544 magnetization 

  free energy =  -0.179935632741E+04  energy without entropy=  -0.179935632741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0832: real time      0.0837
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.0258: real time      1.0331
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4613: real time      1.4715

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1822425E-02  (-0.1871237E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0898100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5670
  0.5670

  free energy =  -0.179935814984E+04  energy without entropy=  -0.179935814983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.1971: real time      1.2078
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6054: real time      1.6188

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.3600118E-03  (-0.3621149E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0896165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6761
  0.6761  0.6761

  free energy =  -0.179935850985E+04  energy without entropy=  -0.179935850985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2315: real time      0.2332
  RMM-DIIS:  cpu time      0.8262: real time      0.8323
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1868: real time      1.1954

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.3154525E-04  (-0.4725852E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0896165 magnetization 

  free energy =  -0.179935854140E+04  energy without entropy=  -0.179935854139E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6021: real time      0.6054
    FORCOR:  cpu time      0.1232: real time      0.1237
    FORHAR:  cpu time      0.0529: real time      0.0531
    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  =     -1799.35854140 eV

  energy  without entropy=    -1799.35854139  energy(sigma->0) =    -1799.35854139
 
 d Force =-0.6422274E-04[-0.444E-01, 0.443E-01]  d Energy = 0.1326982E-03-0.197E-03
 d Force = 0.6685199E+00[ 0.437E+00, 0.900E+00]  d Ewald  = 0.6683772E+00 0.143E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0839


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.781594    0.959348
  FORCE total and by dimension   16.616397    5.313288
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.358541  see above
  kinetic energy EKIN   =        11.199014
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159527 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.2032: real time      0.2659
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135934.21 KBytes
  max/ min on nodes  :       7009.26       4336.21

    ORTHCH:  cpu time      0.2728: real time      0.2742
     LOOP+:  cpu time      8.5231: real time      8.6536


--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0631
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9496: real time      2.9702
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0761: real time      3.0976

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1387366E-01  (-0.2126120E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0864894 magnetization 

  free energy =  -0.179937238351E+04  energy without entropy=  -0.179937238351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0791
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2936: real time      0.2954
  RMM-DIIS:  cpu time      1.0363: real time      1.0437
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5291: real time      1.5394

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1657619E-02  (-0.1721451E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0862939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5375
  0.5375

  free energy =  -0.179937404113E+04  energy without entropy=  -0.179937404113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0629
    SETDIJ:  cpu time      0.0173: real time      0.0174
    EDDIAG:  cpu time      0.2631: real time      0.2646
  RMM-DIIS:  cpu time      1.2008: real time      1.2099
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6506: real time      1.6659

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3449607E-03  (-0.3453700E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0861002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8521
  0.8521  0.8521

  free energy =  -0.179937438609E+04  energy without entropy=  -0.179937438609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.8319: real time      0.8382
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1881: real time      1.1968

 eigenvalue-minimisations  :  1146
 total energy-change (2. order) :-0.2798020E-04  (-0.4730198E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0861002 magnetization 

  free energy =  -0.179937441407E+04  energy without entropy=  -0.179937441407E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.7152: real time      0.7293
    FORCOR:  cpu time      0.1125: real time      0.1142
    FORHAR:  cpu time      0.0525: real time      0.0533
    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  =     -1799.37441407 eV

  energy  without entropy=    -1799.37441407  energy(sigma->0) =    -1799.37441407
 
 d Force = 0.1575494E-01[-0.282E-01, 0.597E-01]  d Energy = 0.1587268E-01-0.118E-03
 d Force = 0.7608297E+00[ 0.537E+00, 0.985E+00]  d Ewald  = 0.7606099E+00 0.220E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0869: 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     5.809336    0.966140
  FORCE total and by dimension   16.734042    5.426515
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.374414  see above
  kinetic energy EKIN   =        11.214929
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159485 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2013: real time      0.2141
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135939.72 KBytes
  max/ min on nodes  :       7010.21       4336.71

    ORTHCH:  cpu time      0.2754: real time      0.2770
     LOOP+:  cpu time      9.0045: real time      9.1230


--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0661
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.9001: real time      2.9208
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0293: real time      3.0512

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.3177770E-01  (-0.1853959E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0823290 magnetization 

  free energy =  -0.179940616379E+04  energy without entropy=  -0.179940616379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0826
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2273: real time      0.2291
  RMM-DIIS:  cpu time      1.0183: real time      1.0256
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4488: real time      1.4591

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1608983E-02  (-0.1720712E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0822342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6693
  0.6693

  free energy =  -0.179940777277E+04  energy without entropy=  -0.179940777277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2273: real time      0.2290
  RMM-DIIS:  cpu time      1.1920: real time      1.2008
    ORTHCH:  cpu time      0.0571: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5997: real time      1.6115

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.3527065E-03  (-0.3565874E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0821532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8969
  0.8969  0.8969

  free energy =  -0.179940812548E+04  energy without entropy=  -0.179940812548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.9580: real time      0.9651
    ORTHCH:  cpu time      0.0592: real time      0.0596
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3186: real time      1.3282

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) :-0.2310576E-04  (-0.4684727E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0821532 magnetization 

  free energy =  -0.179940814858E+04  energy without entropy=  -0.179940814858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5843: real time      0.5879
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0500: real time      0.0557
    MIXING:  cpu time      0.0048: real time      0.0048
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.40814858 eV

  energy  without entropy=    -1799.40814858  energy(sigma->0) =    -1799.40814858
 
 d Force = 0.3358815E-01[-0.100E-01, 0.772E-01]  d Energy = 0.3373451E-01-0.146E-03
 d Force = 0.8758964E+00[ 0.657E+00, 0.109E+01]  d Ewald  = 0.8755832E+00 0.313E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: 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     5.753307    0.970894
  FORCE total and by dimension   16.816381    5.481023
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.408149  see above
  kinetic energy EKIN   =        11.248606
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159543 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.3051: real time      0.3156
    FEWALD:  cpu time      0.0270: real time      0.0271

 real space projection operators:
  total allocation   :     135935.50 KBytes
  max/ min on nodes  :       7006.89       4337.09

    ORTHCH:  cpu time      0.2930: real time      0.2947
     LOOP+:  cpu time      8.9501: real time      9.0355


--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0622
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7202: real time      2.7492
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8463: real time      2.8763

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5097201E-01  (-0.2106473E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0778274 magnetization 

  free energy =  -0.179945909749E+04  energy without entropy=  -0.179945909749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0608
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0199: real time      1.0268
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4302: real time      1.4409

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1537998E-02  (-0.1573811E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0781663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.6648

  free energy =  -0.179946063549E+04  energy without entropy=  -0.179946063549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2297: real time      0.2314
  RMM-DIIS:  cpu time      1.1888: real time      1.1971
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6002: real time      1.6113

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.2931058E-03  (-0.2940424E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0783411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  0.7658  0.7658

  free energy =  -0.179946092860E+04  energy without entropy=  -0.179946092860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      0.8426: real time      0.8484
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1984: real time      1.2067

 eigenvalue-minimisations  :  1143
 total energy-change (2. order) :-0.3338230E-04  (-0.4335492E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0783411 magnetization 

  free energy =  -0.179946096198E+04  energy without entropy=  -0.179946096198E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.5833: real time      0.5866
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.46096198 eV

  energy  without entropy=    -1799.46096198  energy(sigma->0) =    -1799.46096198
 
 d Force = 0.5272659E-01[ 0.934E-02, 0.961E-01]  d Energy = 0.5281340E-01-0.868E-04
 d Force = 0.1007346E+01[ 0.793E+00, 0.122E+01]  d Ewald  = 0.1006932E+01 0.414E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.639128    0.973419
  FORCE total and by dimension   16.860115    5.480803
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.460962  see above
  kinetic energy EKIN   =        11.301355
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159607 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1910: real time      0.1983
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135931.27 KBytes
  max/ min on nodes  :       7004.22       4336.67

    ORTHCH:  cpu time      0.2244: real time      0.2256
     LOOP+:  cpu time      8.4172: real time      8.5332


--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7377: real time      2.7583
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8603: real time      2.8819

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7059204E-01  (-0.1536414E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0735588 magnetization 

  free energy =  -0.179953152064E+04  energy without entropy=  -0.179953152064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.0601: real time      1.0675
    ORTHCH:  cpu time      0.0843: real time      0.0846
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5023: real time      1.5125

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1495896E-02  (-0.1537962E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0741580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6818
  0.6818

  free energy =  -0.179953301653E+04  energy without entropy=  -0.179953301653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.2084: real time      1.2197
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6181: real time      1.6321

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3584629E-03  (-0.3593928E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0744877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7039
  0.7039  0.7039

  free energy =  -0.179953337500E+04  energy without entropy=  -0.179953337500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      0.8238: real time      0.8298
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1836: real time      1.1920

 eigenvalue-minimisations  :  1108
 total energy-change (2. order) :-0.3051102E-04  (-0.3846726E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0744877 magnetization 

  free energy =  -0.179953340551E+04  energy without entropy=  -0.179953340551E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5831: real time      0.5865
    FORCOR:  cpu time      0.1013: 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  =     -1799.53340551 eV

  energy  without entropy=    -1799.53340551  energy(sigma->0) =    -1799.53340551
 
 d Force = 0.7233325E-01[ 0.290E-01, 0.116E+00]  d Energy = 0.7244353E-01-0.110E-03
 d Force = 0.1149172E+01[ 0.938E+00, 0.136E+01]  d Ewald  = 0.1148667E+01 0.505E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1158: real time      0.1162


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.488172    0.973631
  FORCE total and by dimension   16.863785    5.422993
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.533406  see above
  kinetic energy EKIN   =        11.373646
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.159759 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   291.168
 mean temperature <T/S>/<1/S>  :   291.168

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.2169: real time      0.2837
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135932.15 KBytes
  max/ min on nodes  :       7002.52       4339.01

    ORTHCH:  cpu time      0.2479: real time      0.2492
     LOOP+:  cpu time      8.5955: real time      8.7324


--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8362: real time      2.8571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9601: real time      2.9820

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.9029949E-01  (-0.2192875E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0698496 magnetization 

  free energy =  -0.179962367448E+04  energy without entropy=  -0.179962367448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0860
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0581: real time      1.0652
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4945: real time      1.5058

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1487534E-02  (-0.1538172E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0703803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6295
  0.6295

  free energy =  -0.179962516202E+04  energy without entropy=  -0.179962516202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0695: real time      0.0700
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      1.1967: real time      1.2100
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6211: real time      1.6371

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.2962021E-03  (-0.2995178E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0707068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7578
  0.7578  0.7578

  free energy =  -0.179962545822E+04  energy without entropy=  -0.179962545822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      0.8026: real time      0.8083
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1610: real time      1.1689

 eigenvalue-minimisations  :  1132
 total energy-change (2. order) :-0.2532626E-04  (-0.3861534E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0707068 magnetization 

  free energy =  -0.179962548354E+04  energy without entropy=  -0.179962548354E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0386: real time      0.0388
    FORNL :  cpu time      0.6266: real time      0.6299
    FORCOR:  cpu time      0.1006: real time      0.1010
    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  =     -1799.62548354 eV

  energy  without entropy=    -1799.62548354  energy(sigma->0) =    -1799.62548354
 
 d Force = 0.9189343E-01[ 0.488E-01, 0.135E+00]  d Energy = 0.9207804E-01-0.185E-03
 d Force = 0.1295088E+01[ 0.109E+01, 0.150E+01]  d Ewald  = 0.1294518E+01 0.570E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0804


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.392713    0.971338
  FORCE total and by dimension   16.824075    5.304057
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.625484  see above
  kinetic energy EKIN   =        11.465427
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160056 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1897: real time      0.2033
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135932.88 KBytes
  max/ min on nodes  :       7001.84       4338.52

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.6223: real time      8.7054


--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8552: real time      2.8750
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9783: real time      2.9990

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1087463E+00  (-0.2203272E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0660354 magnetization 

  free energy =  -0.179973420447E+04  energy without entropy=  -0.179973420447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0624
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.0191: real time      1.0260
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4335: real time      1.4440

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1619765E-02  (-0.1669617E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0666227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6027
  0.6027

  free energy =  -0.179973582424E+04  energy without entropy=  -0.179973582424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2379: real time      0.2492
  RMM-DIIS:  cpu time      1.1970: real time      1.2056
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6149: real time      1.6358

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3397992E-03  (-0.3415830E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0669702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  0.7951  0.7951

  free energy =  -0.179973616403E+04  energy without entropy=  -0.179973616403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      0.8122: real time      0.8180
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1686: real time      1.1766

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) :-0.2954471E-04  (-0.4434342E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0669702 magnetization 

  free energy =  -0.179973619358E+04  energy without entropy=  -0.179973619358E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5819: real time      0.5858
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.73619358 eV

  energy  without entropy=    -1799.73619358  energy(sigma->0) =    -1799.73619358
 
 d Force = 0.1105854E+00[ 0.673E-01, 0.154E+00]  d Energy = 0.1107100E+00-0.125E-03
 d Force = 0.1438335E+01[ 0.123E+01, 0.165E+01]  d Ewald  = 0.1437739E+01 0.596E-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     5.597516    0.966244
  FORCE total and by dimension   16.735841    5.113547
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.736194  see above
  kinetic energy EKIN   =        11.575815
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160378 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.1911: real time      0.1981
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135929.39 KBytes
  max/ min on nodes  :       7000.38       4340.05

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.5361: real time      8.6326


--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7069: real time      2.7263
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8318: real time      2.8522

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1249743E+00  (-0.2228587E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0620807 magnetization 

  free energy =  -0.179986113838E+04  energy without entropy=  -0.179986113838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0830
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.0219: real time      1.0288
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4563: real time      1.4660

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1768710E-02  (-0.1823153E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0629249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5965
  0.5965

  free energy =  -0.179986290709E+04  energy without entropy=  -0.179986290709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.2054: real time      1.2162
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6166: real time      1.6300

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3927015E-03  (-0.3906843E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0634417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7630
  0.7630  0.7630

  free energy =  -0.179986329979E+04  energy without entropy=  -0.179986329979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2302: real time      0.2319
  RMM-DIIS:  cpu time      0.8161: real time      0.8326
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1746: real time      1.1937

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.3105765E-04  (-0.4674197E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0634417 magnetization 

  free energy =  -0.179986333085E+04  energy without entropy=  -0.179986333085E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5842: real time      0.5874
    FORCOR:  cpu time      0.1121: real time      0.1125
    FORHAR:  cpu time      0.0722: real time      0.0723
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.86333085 eV

  energy  without entropy=    -1799.86333085  energy(sigma->0) =    -1799.86333085
 
 d Force = 0.1269879E+00[ 0.832E-01, 0.171E+00]  d Energy = 0.1271373E+00-0.149E-03
 d Force = 0.1570969E+01[ 0.136E+01, 0.178E+01]  d Ewald  = 0.1570402E+01 0.567E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0816: real time      0.0819


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.660084    0.958425
  FORCE total and by dimension   16.600405    4.837832
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.863331  see above
  kinetic energy EKIN   =        11.702509
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.160822 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.2059: real time      0.2131
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135920.92 KBytes
  max/ min on nodes  :       6999.63       4337.30

    ORTHCH:  cpu time      0.2244: real time      0.2256
     LOOP+:  cpu time      8.4767: real time      8.5571


--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8011: real time      2.8209
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9240: real time      2.9446

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1371881E+00  (-0.2694211E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0587681 magnetization 

  free energy =  -0.180000048785E+04  energy without entropy=  -0.180000048785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0847: real time      0.0852
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.0738: real time      1.0807
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5099: real time      1.5194

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1889961E-02  (-0.1926657E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0596219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5522
  0.5522

  free energy =  -0.180000237781E+04  energy without entropy=  -0.180000237781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0646
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.3000: real time      1.3086
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7096: real time      1.7248

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4082153E-03  (-0.4043585E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0601491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6994
  0.6994  0.6994

  free energy =  -0.180000278603E+04  energy without entropy=  -0.180000278603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.8834: real time      0.8917
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2404: real time      1.2510

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.3897287E-04  (-0.5141846E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0601491 magnetization 

  free energy =  -0.180000282500E+04  energy without entropy=  -0.180000282500E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5844: real time      0.5878
    FORCOR:  cpu time      0.1395: real time      0.1414
    FORHAR:  cpu time      0.0620: real time      0.0623
    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  =     -1800.00282500 eV

  energy  without entropy=    -1800.00282500  energy(sigma->0) =    -1800.00282500
 
 d Force = 0.1392605E+00[ 0.942E-01, 0.184E+00]  d Energy = 0.1394942E+00-0.234E-03
 d Force = 0.1684229E+01[ 0.147E+01, 0.190E+01]  d Ewald  = 0.1683748E+01 0.481E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.574018    0.947635
  FORCE total and by dimension   16.413512    4.458303
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.002825  see above
  kinetic energy EKIN   =        11.841359
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.161466 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1890: real time      0.1977
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135919.31 KBytes
  max/ min on nodes  :       6997.31       4337.92

    ORTHCH:  cpu time      0.2249: real time      0.2261
     LOOP+:  cpu time      8.7772: real time      8.8543


--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7544: real time      2.7744
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8784: real time      2.8994

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1432416E+00  (-0.2689624E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0555553 magnetization 

  free energy =  -0.180014602767E+04  energy without entropy=  -0.180014602767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0988: real time      0.0995
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2269: real time      0.2286
  RMM-DIIS:  cpu time      1.0194: real time      1.0263
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4659: real time      1.4757

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1798561E-02  (-0.1849821E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0565854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5841
  0.5841

  free energy =  -0.180014782623E+04  energy without entropy=  -0.180014782623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0592
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.2295: real time      1.2385
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6402: real time      1.6521

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.3513119E-03  (-0.3516366E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0571774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7551
  0.7551  0.7551

  free energy =  -0.180014817755E+04  energy without entropy=  -0.180014817755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2321: real time      0.2337
  RMM-DIIS:  cpu time      0.8501: real time      0.8559
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2112: real time      1.2195

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.3276215E-04  (-0.4867114E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0571774 magnetization 

  free energy =  -0.180014821031E+04  energy without entropy=  -0.180014821031E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0526: real time      0.0528
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5797: real time      0.5888
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1800.14821031 eV

  energy  without entropy=    -1800.14821031  energy(sigma->0) =    -1800.14821031
 
 d Force = 0.1451154E+00[ 0.982E-01, 0.192E+00]  d Energy = 0.1453853E+00-0.270E-03
 d Force = 0.1768687E+01[ 0.155E+01, 0.199E+01]  d Ewald  = 0.1768349E+01 0.338E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.346231    0.934221
  FORCE total and by dimension   16.181189    3.952488
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.148210  see above
  kinetic energy EKIN   =        11.985945
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.162265 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.989
    WAVPRE:  cpu time      0.1874: real time      0.2245
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135925.22 KBytes
  max/ min on nodes  :       6998.04       4337.26

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.5361: real time      8.6400


--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0695
    SETDIJ:  cpu time      0.0176: real time      0.0177
     EDDAV:  cpu time      3.4347: real time      3.4600
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.5645: real time      3.6003

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1398654E+00  (-0.2290110E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0520465 magnetization 

  free energy =  -0.180028804293E+04  energy without entropy=  -0.180028804293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0623
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0202: real time      1.0273
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4320: real time      1.4428

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2019759E-02  (-0.2087908E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0537311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6461
  0.6461

  free energy =  -0.180029006269E+04  energy without entropy=  -0.180029006269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.2071: real time      1.2155
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6159: real time      1.6268

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4722291E-03  (-0.4742483E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0547024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7301
  0.7301  0.7301

  free energy =  -0.180029053492E+04  energy without entropy=  -0.180029053492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      0.8551: real time      0.8609
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2121: real time      1.2202

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.3615463E-04  (-0.5412384E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0547024 magnetization 

  free energy =  -0.180029057107E+04  energy without entropy=  -0.180029057107E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0390: real time      0.0391
    FORNL :  cpu time      0.5837: real time      0.5874
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.29057107 eV

  energy  without entropy=    -1800.29057107  energy(sigma->0) =    -1800.29057107
 
 d Force = 0.1419419E+00[ 0.921E-01, 0.192E+00]  d Energy = 0.1423608E+00-0.419E-03
 d Force = 0.1815458E+01[ 0.159E+01, 0.204E+01]  d Ewald  = 0.1815307E+01 0.151E-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     4.992071    0.919356
  FORCE total and by dimension   15.923717    3.611863
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.290571  see above
  kinetic energy EKIN   =        12.127265
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.163306 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.981
    WAVPRE:  cpu time      0.1922: real time      0.1995
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135929.93 KBytes
  max/ min on nodes  :       6996.84       4335.50

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      9.1716: real time      9.2551


--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7963: real time      2.8168
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9207: real time      2.9421

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1248670E+00  (-0.3417353E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0501417 magnetization 

  free energy =  -0.180041540195E+04  energy without entropy=  -0.180041540195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0254: real time      0.0255
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0193: real time      1.0268
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4437: real time      1.4540

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2303714E-02  (-0.2357631E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0516833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6398
  0.6398

  free energy =  -0.180041770566E+04  energy without entropy=  -0.180041770566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.2563: real time      1.2665
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6626: real time      1.6754

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4763733E-03  (-0.4743338E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0525748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6826
  0.6826  0.6826

  free energy =  -0.180041818203E+04  energy without entropy=  -0.180041818203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      0.9125: real time      0.9187
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2709: real time      1.2795

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.4504812E-04  (-0.5944169E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0525748 magnetization 

  free energy =  -0.180041822708E+04  energy without entropy=  -0.180041822708E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5831: real time      0.5867
    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      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.41822708 eV

  energy  without entropy=    -1800.41822708  energy(sigma->0) =    -1800.41822708
 
 d Force = 0.1271212E+00[ 0.735E-01, 0.181E+00]  d Energy = 0.1276560E+00-0.535E-03
 d Force = 0.1817850E+01[ 0.158E+01, 0.205E+01]  d Ewald  = 0.1817910E+01-0.600E-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     4.534133    0.905740
  FORCE total and by dimension   15.687877    3.252605
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.418227  see above
  kinetic energy EKIN   =        12.253738
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.164489 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.974
    WAVPRE:  cpu time      0.1830: real time      0.2265
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135921.29 KBytes
  max/ min on nodes  :       6997.27       4333.20

    ORTHCH:  cpu time      0.2265: real time      0.2278
     LOOP+:  cpu time      8.6355: real time      8.7437


--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0891: real time      0.0899
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8489: real time      2.8743
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0040: real time      3.0305

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.9674558E-01  (-0.3543310E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0486406 magnetization 

  free energy =  -0.180051492761E+04  energy without entropy=  -0.180051492761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0821: real time      0.0843
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.0257: real time      1.0330
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4599: real time      1.4716

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2413435E-02  (-0.2464065E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0503408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5581
  0.5581

  free energy =  -0.180051734105E+04  energy without entropy=  -0.180051734105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.2002: real time      1.2087
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6089: real time      1.6201

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4872858E-03  (-0.4880857E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0513225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6057
  0.6057  0.6057

  free energy =  -0.180051782833E+04  energy without entropy=  -0.180051782833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2776: real time      0.2793
  RMM-DIIS:  cpu time      0.8806: real time      0.8869
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2862: real time      1.2952

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.4628666E-04  (-0.6134062E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0513225 magnetization 

  free energy =  -0.180051787462E+04  energy without entropy=  -0.180051787462E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5836: real time      0.5869
    FORCOR:  cpu time      0.1003: real time      0.1008
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.51787462 eV

  energy  without entropy=    -1800.51787462  energy(sigma->0) =    -1800.51787462
 
 d Force = 0.9907201E-01[ 0.412E-01, 0.157E+00]  d Energy = 0.9964754E-01-0.576E-03
 d Force = 0.1773290E+01[ 0.153E+01, 0.202E+01]  d Ewald  = 0.1773551E+01-0.261E-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     3.997027    0.896437
  FORCE total and by dimension   15.526743    2.900528
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.517875  see above
  kinetic energy EKIN   =        12.352233
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.165642 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.969
    WAVPRE:  cpu time      0.1828: real time      0.2429
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135905.25 KBytes
  max/ min on nodes  :       6995.58       4333.90

    ORTHCH:  cpu time      0.2411: real time      0.2426
     LOOP+:  cpu time      8.7109: real time      8.8704


--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0615
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.9405: real time      2.9802
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.0655: real time      3.1064

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.5570203E-01  (-0.2793137E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0487149 magnetization 

  free energy =  -0.180057353036E+04  energy without entropy=  -0.180057353036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0714
    SETDIJ:  cpu time      0.0167: real time      0.0168
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0191: real time      1.0264
    ORTHCH:  cpu time      0.0569: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4363: real time      1.4570

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2363439E-02  (-0.2402321E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0499945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4580
  0.4580

  free energy =  -0.180057589380E+04  energy without entropy=  -0.180057589380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.1974: real time      1.2060
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6069: real time      1.6180

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.4551858E-03  (-0.4629761E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0507436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6008
  0.6008  0.6008

  free energy =  -0.180057634899E+04  energy without entropy=  -0.180057634899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.8721: real time      0.8785
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2276: real time      1.2363

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.3792595E-04  (-0.5776935E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0507436 magnetization 

  free energy =  -0.180057638691E+04  energy without entropy=  -0.180057638691E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5821: real time      0.5855
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1800.57638691 eV

  energy  without entropy=    -1800.57638691  energy(sigma->0) =    -1800.57638691
 
 d Force = 0.5781565E-01[-0.438E-02, 0.120E+00]  d Energy = 0.5851229E-01-0.697E-03
 d Force = 0.1685538E+01[ 0.143E+01, 0.194E+01]  d Ewald  = 0.1685977E+01-0.439E-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     3.476018    0.895905
  FORCE total and by dimension   15.517536    2.985149
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.576387  see above
  kinetic energy EKIN   =        12.409678
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.166709 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.968
    WAVPRE:  cpu time      0.1907: real time      0.1975
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135909.10 KBytes
  max/ min on nodes  :       6994.56       4334.38

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      8.6777: real time      8.7980


--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.7886: real time      2.8095
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9118: real time      2.9336

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3901017E-02  (-0.2430946E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0487053 magnetization 

  free energy =  -0.180058025001E+04  energy without entropy=  -0.180058025001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0979: real time      0.0986
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.0235: real time      1.0308
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4744: real time      1.4845

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2337953E-02  (-0.2400783E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0502401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4877
  0.4877

  free energy =  -0.180058258796E+04  energy without entropy=  -0.180058258796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2322: real time      0.2338
  RMM-DIIS:  cpu time      1.2041: real time      1.2126
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0572: real time      0.0579
    MIXING:  cpu time      0.0016: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.6228: real time      1.6356

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.4209821E-03  (-0.4350954E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0511003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7482
  0.7482  0.7482

  free energy =  -0.180058300894E+04  energy without entropy=  -0.180058300894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2944: real time      0.2960
  RMM-DIIS:  cpu time      0.8799: real time      0.8865
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.3013: real time      1.3111

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.3071145E-04  (-0.6059822E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0511003 magnetization 

  free energy =  -0.180058303965E+04  energy without entropy=  -0.180058303965E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5853: real time      0.5887
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.58303965 eV

  energy  without entropy=    -1800.58303965  energy(sigma->0) =    -1800.58303965
 
 d Force = 0.5757640E-02[-0.600E-01, 0.715E-01]  d Energy = 0.6652737E-02-0.895E-03
 d Force = 0.1565573E+01[ 0.130E+01, 0.183E+01]  d Ewald  = 0.1566128E+01-0.555E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0778: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.045188    0.908641
  FORCE total and by dimension   15.738122    3.956535
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.583040  see above
  kinetic energy EKIN   =        12.415427
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.167612 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   310.822
 mean temperature <T/S>/<1/S>  :   310.822

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.973
    WAVPRE:  cpu time      0.1956: real time      0.2097
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135899.81 KBytes
  max/ min on nodes  :       6995.37       4333.89

    ORTHCH:  cpu time      0.2215: real time      0.2228
     LOOP+:  cpu time      8.6599: real time      8.7586


--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0682: real time      0.0688
    SETDIJ:  cpu time      0.0148: real time      0.0148
     EDDAV:  cpu time      2.8492: real time      2.8698
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9871: real time      3.0086

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5428750E-01  (-0.3289821E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0501340 magnetization 

  free energy =  -0.180052872145E+04  energy without entropy=  -0.180052872145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0739: real time      0.0788
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2290: real time      0.2307
  RMM-DIIS:  cpu time      1.0557: real time      1.0630
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4792: real time      1.4938

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2648136E-02  (-0.2768348E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0515237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6099
  0.6099

  free energy =  -0.180053136958E+04  energy without entropy=  -0.180053136958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.2456: real time      1.2583
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6548: real time      1.6703

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.4836374E-03  (-0.5003623E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0522527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8465
  0.8465  0.8465

  free energy =  -0.180053185322E+04  energy without entropy=  -0.180053185322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0706
    SETDIJ:  cpu time      0.0142: real time      0.0142
    EDDIAG:  cpu time      0.2821: real time      0.2844
  RMM-DIIS:  cpu time      0.9083: real time      0.9148
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.3314: real time      1.3414

 eigenvalue-minimisations  :  1297
 total energy-change (2. order) :-0.3855124E-04  (-0.7357250E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0522527 magnetization 

  free energy =  -0.180053189177E+04  energy without entropy=  -0.180053189177E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0506
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5841: real time      0.5873
    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  =     -1800.53189177 eV

  energy  without entropy=    -1800.53189177  energy(sigma->0) =    -1800.53189177
 
 d Force =-0.5200379E-01[-0.120E+00, 0.158E-01]  d Energy =-0.5114788E-01-0.856E-03
 d Force = 0.1432288E+01[ 0.117E+01, 0.170E+01]  d Ewald  = 0.1432881E+01-0.593E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.148524    0.938013
  FORCE total and by dimension   16.246859    5.075105
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.531892  see above
  kinetic energy EKIN   =        12.363923
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.167968 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.985
    WAVPRE:  cpu time      0.1908: real time      0.2004
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135890.67 KBytes
  max/ min on nodes  :       6993.52       4332.61

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.7963: real time      8.8779


--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7149: real time      2.7348
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8384: real time      2.8592

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1102774E+00  (-0.4253235E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0523349 magnetization 

  free energy =  -0.180042157581E+04  energy without entropy=  -0.180042157581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0825
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.0862: real time      1.0940
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5206: real time      1.5311

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2844172E-02  (-0.2932625E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0535793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6792
  0.6792

  free energy =  -0.180042441999E+04  energy without entropy=  -0.180042441999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2340: real time      0.2357
  RMM-DIIS:  cpu time      1.2021: real time      1.2120
    ORTHCH:  cpu time      0.0591: real time      0.0594
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6195: real time      1.6323

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.5147841E-03  (-0.5268830E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0542592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8360
  0.8360  0.8360

  free energy =  -0.180042493477E+04  energy without entropy=  -0.180042493477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      0.9055: real time      0.9224
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2657: real time      1.2851

 eigenvalue-minimisations  :  1281
 total energy-change (2. order) :-0.5085490E-04  (-0.7409470E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0542592 magnetization 

  free energy =  -0.180042498562E+04  energy without entropy=  -0.180042498562E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0532
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5819: real time      0.5853
    FORCOR:  cpu time      0.1006: 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  =     -1800.42498562 eV

  energy  without entropy=    -1800.42498562  energy(sigma->0) =    -1800.42498562
 
 d Force =-0.1076892E+00[-0.175E+00,-0.400E-01]  d Energy =-0.1069061E+00-0.783E-03
 d Force = 0.1310726E+01[ 0.105E+01, 0.157E+01]  d Ewald  = 0.1311282E+01-0.556E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.369955    0.985001
  FORCE total and by dimension   17.060720    6.303952
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.424986  see above
  kinetic energy EKIN   =        12.257340
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.167646 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.1856: real time      0.2292
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135890.84 KBytes
  max/ min on nodes  :       6994.46       4331.34

    ORTHCH:  cpu time      0.2282: real time      0.2295
     LOOP+:  cpu time      8.5835: real time      8.7031


--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.6852: real time      2.7040
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0504: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8099: real time      2.8300

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1538321E+00  (-0.4046232E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0565466 magnetization 

  free energy =  -0.180027110264E+04  energy without entropy=  -0.180027110264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0608
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2332: real time      0.2348
  RMM-DIIS:  cpu time      1.0173: real time      1.0244
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4291: real time      1.4398

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2717772E-02  (-0.2807548E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0567390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6789
  0.6789

  free energy =  -0.180027382042E+04  energy without entropy=  -0.180027382042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2325: real time      0.2339
  RMM-DIIS:  cpu time      1.1808: real time      1.1891
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5946: real time      1.6054

 eigenvalue-minimisations  :  1743
 total energy-change (2. order) :-0.4522603E-03  (-0.4685102E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0568995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8361
  0.8361  0.8361

  free energy =  -0.180027427268E+04  energy without entropy=  -0.180027427268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      0.9104: real time      0.9168
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2679: real time      1.2768

 eigenvalue-minimisations  :  1293
 total energy-change (2. order) :-0.4677036E-04  (-0.6949678E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0568995 magnetization 

  free energy =  -0.180027431945E+04  energy without entropy=  -0.180027431945E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0402: real time      0.0403
    FORNL :  cpu time      0.5829: real time      0.5862
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.27431945 eV

  energy  without entropy=    -1800.27431945  energy(sigma->0) =    -1800.27431945
 
 d Force =-0.1512157E+00[-0.216E+00,-0.867E-01]  d Energy =-0.1506662E+00-0.550E-03
 d Force = 0.1228248E+01[ 0.978E+00, 0.148E+01]  d Ewald  = 0.1228693E+01-0.445E-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     7.636333    1.045716
  FORCE total and by dimension   18.112334    7.570872
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.274319  see above
  kinetic energy EKIN   =        12.107802
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.166517 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.024
    WAVPRE:  cpu time      0.1921: real time      0.2003
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135886.30 KBytes
  max/ min on nodes  :       6994.38       4329.03

    ORTHCH:  cpu time      0.2257: real time      0.2270
     LOOP+:  cpu time      8.4471: real time      8.5457


--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8140: real time      2.8352
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9371: real time      2.9592

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1749376E+00  (-0.2620915E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0600787 magnetization 

  free energy =  -0.180009933505E+04  energy without entropy=  -0.180009933505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0475: real time      1.0548
    ORTHCH:  cpu time      0.0544: real time      0.0547
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4591: real time      1.4691

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2587698E-02  (-0.2669848E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0600877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5962
  0.5962

  free energy =  -0.180010192275E+04  energy without entropy=  -0.180010192275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.2265: real time      1.2349
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6355: real time      1.6465

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.4717457E-03  (-0.4894647E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0601159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  0.7765  0.7765

  free energy =  -0.180010239449E+04  energy without entropy=  -0.180010239449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.8975: real time      0.9040
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2570: real time      1.2659

 eigenvalue-minimisations  :  1275
 total energy-change (2. order) :-0.4046777E-04  (-0.6650180E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0601159 magnetization 

  free energy =  -0.180010243496E+04  energy without entropy=  -0.180010243496E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0525
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6741: real time      0.6780
    FORCOR:  cpu time      0.1012: 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  =     -1800.10243496 eV

  energy  without entropy=    -1800.10243496  energy(sigma->0) =    -1800.10243496
 
 d Force =-0.1723749E+00[-0.231E+00,-0.114E+00]  d Energy =-0.1718845E+00-0.490E-03
 d Force = 0.1208645E+01[ 0.974E+00, 0.144E+01]  d Ewald  = 0.1208963E+01-0.318E-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     8.831681    1.111816
  FORCE total and by dimension   19.257221    8.762094
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.102435  see above
  kinetic energy EKIN   =        11.937471
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.164964 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.030 BETA=-1.037
    WAVPRE:  cpu time      0.1837: real time      0.2214
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135887.66 KBytes
  max/ min on nodes  :       6992.34       4328.68

    ORTHCH:  cpu time      0.2239: real time      0.2253
     LOOP+:  cpu time      8.7158: real time      8.8188


--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8610: real time      2.8828
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9863: real time      3.0091

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1664794E+00  (-0.3208396E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0637472 magnetization 

  free energy =  -0.179993591511E+04  energy without entropy=  -0.179993591511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0827: real time      0.0841
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0207: real time      1.0278
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4540: real time      1.4648

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2427669E-02  (-0.2493741E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0632613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5054
  0.5054

  free energy =  -0.179993834278E+04  energy without entropy=  -0.179993834278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.2158: real time      1.2244
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6248: real time      1.6360

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.4340550E-03  (-0.4479410E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0629884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  0.7766  0.7766

  free energy =  -0.179993877683E+04  energy without entropy=  -0.179993877683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2292: real time      0.2309
  RMM-DIIS:  cpu time      0.8834: real time      0.8896
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2411: real time      1.2498

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.3200108E-04  (-0.6064074E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0629884 magnetization 

  free energy =  -0.179993880884E+04  energy without entropy=  -0.179993880884E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6085: real time      0.6120
    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  =     -1799.93880884 eV

  energy  without entropy=    -1799.93880884  energy(sigma->0) =    -1799.93880884
 
 d Force =-0.1639590E+00[-0.215E+00,-0.113E+00]  d Energy =-0.1636261E+00-0.333E-03
 d Force = 0.1264636E+01[ 0.105E+01, 0.148E+01]  d Ewald  = 0.1264851E+01-0.214E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.829299    1.172184
  FORCE total and by dimension   20.302819    9.753570
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.938809  see above
  kinetic energy EKIN   =        11.775523
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.163286 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.032 BETA=-1.039
    WAVPRE:  cpu time      0.1940: real time      0.2011
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135888.23 KBytes
  max/ min on nodes  :       6992.06       4330.27

    ORTHCH:  cpu time      0.2713: real time      0.2727
     LOOP+:  cpu time      8.7243: real time      8.7953


--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.6081: real time      2.6369
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.7302: real time      2.7598

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) : 0.1274761E+00  (-0.4112098E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0659957 magnetization 

  free energy =  -0.179981130071E+04  energy without entropy=  -0.179981130071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0624
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2339: real time      0.2354
  RMM-DIIS:  cpu time      1.0257: real time      1.0331
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4424: real time      1.4533

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2384809E-02  (-0.2481298E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0659312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5949
  0.5949

  free energy =  -0.179981368551E+04  energy without entropy=  -0.179981368551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2336: real time      0.2351
  RMM-DIIS:  cpu time      1.1790: real time      1.1874
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5945: real time      1.6057

 eigenvalue-minimisations  :  1745
 total energy-change (2. order) :-0.4229174E-03  (-0.4280401E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0659411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8530
  0.8530  0.8530

  free energy =  -0.179981410843E+04  energy without entropy=  -0.179981410843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      0.9058: real time      0.9121
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2668: real time      1.2753

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.3782430E-04  (-0.6358419E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0659411 magnetization 

  free energy =  -0.179981414626E+04  energy without entropy=  -0.179981414626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5839: real time      0.5873
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.81414626 eV

  energy  without entropy=    -1799.81414626  energy(sigma->0) =    -1799.81414626
 
 d Force =-0.1248690E+00[-0.169E+00,-0.807E-01]  d Energy =-0.1246626E+00-0.206E-03
 d Force = 0.1391327E+01[ 0.119E+01, 0.159E+01]  d Ewald  = 0.1391502E+01-0.175E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.490079    1.214523
  FORCE total and by dimension   21.036154   10.408774
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.814146  see above
  kinetic energy EKIN   =        11.652125
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.162021 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.022 BETA=-1.028
    WAVPRE:  cpu time      0.1906: real time      0.1981
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135887.52 KBytes
  max/ min on nodes  :       6991.48       4329.21

    ORTHCH:  cpu time      0.2238: real time      0.2250
     LOOP+:  cpu time      8.3768: real time      8.4567


--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8112: real time      2.8319
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9347: real time      2.9564

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.6529990E-01  (-0.2369872E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0682588 magnetization 

  free energy =  -0.179974880854E+04  energy without entropy=  -0.179974880854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0827: real time      0.0833
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.0266: real time      1.0335
    ORTHCH:  cpu time      0.0585: real time      0.0589
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4601: real time      1.4699

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2098607E-02  (-0.2168807E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0680422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6780
  0.6780

  free energy =  -0.179975090714E+04  energy without entropy=  -0.179975090714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.2541: real time      1.2627
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6651: real time      1.6762

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4841127E-03  (-0.4874536E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0680553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7132
  0.7132  0.7132

  free energy =  -0.179975139126E+04  energy without entropy=  -0.179975139126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.8354: real time      0.8411
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1916: real time      1.1997

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.3959820E-04  (-0.5248063E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0680553 magnetization 

  free energy =  -0.179975143085E+04  energy without entropy=  -0.179975143085E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6085: real time      0.6119
    FORCOR:  cpu time      0.1003: real time      0.1035
    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  =     -1799.75143085 eV

  energy  without entropy=    -1799.75143085  energy(sigma->0) =    -1799.75143085
 
 d Force =-0.6295298E-01[-0.103E+00,-0.227E-01]  d Energy =-0.6271540E-01-0.238E-03
 d Force = 0.1564323E+01[ 0.137E+01, 0.176E+01]  d Ewald  = 0.1564500E+01-0.176E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.722701    1.230696
  FORCE total and by dimension   21.316275   10.639263
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.751431  see above
  kinetic energy EKIN   =        11.589700
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.161731 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.009
    WAVPRE:  cpu time      0.2042: real time      0.2387
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135894.88 KBytes
  max/ min on nodes  :       6993.46       4328.98

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.6325: real time      8.7324


--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8364: real time      2.8574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9604: real time      2.9825

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4954564E-02  (-0.3635490E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0685395 magnetization 

  free energy =  -0.179975634582E+04  energy without entropy=  -0.179975634582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0806
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.0637: real time      1.0717
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4901: real time      1.5045

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2050322E-02  (-0.2100861E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0689921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7200
  0.7200

  free energy =  -0.179975839614E+04  energy without entropy=  -0.179975839614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.2533: real time      1.2627
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6616: real time      1.6737

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3972164E-03  (-0.3943079E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0694015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6826
  0.6826  0.6826

  free energy =  -0.179975879336E+04  energy without entropy=  -0.179975879336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      0.8584: real time      0.8646
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2149: real time      1.2235

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.4352623E-04  (-0.5178610E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0694015 magnetization 

  free energy =  -0.179975883688E+04  energy without entropy=  -0.179975883688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.5821: real time      0.5855
    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  =     -1799.75883688 eV

  energy  without entropy=    -1799.75883688  energy(sigma->0) =    -1799.75883688
 
 d Force = 0.7175098E-02[-0.330E-01, 0.473E-01]  d Energy = 0.7406030E-02-0.231E-03
 d Force = 0.1744154E+01[ 0.154E+01, 0.194E+01]  d Ewald  = 0.1744364E+01-0.210E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.483807    1.217326
  FORCE total and by dimension   21.084709   10.403318
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.758837  see above
  kinetic energy EKIN   =        11.596302
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.162535 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.988
    WAVPRE:  cpu time      0.1909: real time      0.1988
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135891.94 KBytes
  max/ min on nodes  :       6992.48       4325.91

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.6690: real time      8.7443


--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8165: real time      2.8506
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9388: real time      2.9739

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.6635978E-01  (-0.2297308E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0686359 magnetization 

  free energy =  -0.179982515314E+04  energy without entropy=  -0.179982515314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0970: real time      0.1109
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2595: real time      0.2610
  RMM-DIIS:  cpu time      1.0286: real time      1.0362
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5084: real time      1.5321

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1879681E-02  (-0.1931565E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0694603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6626
  0.6626

  free energy =  -0.179982703282E+04  energy without entropy=  -0.179982703282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.1997: real time      1.2265
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6114: real time      1.6409

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3896338E-03  (-0.3940789E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0699094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6675
  0.6675  0.6675

  free energy =  -0.179982742245E+04  energy without entropy=  -0.179982742245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      0.8464: real time      0.8524
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2064: real time      1.2149

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.3549216E-04  (-0.4686208E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0699094 magnetization 

  free energy =  -0.179982745795E+04  energy without entropy=  -0.179982745795E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5852: real time      0.5887
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.82745795 eV

  energy  without entropy=    -1799.82745795  energy(sigma->0) =    -1799.82745795
 
 d Force = 0.6841811E-01[ 0.239E-01, 0.113E+00]  d Energy = 0.6862106E-01-0.203E-03
 d Force = 0.1886490E+01[ 0.167E+01, 0.210E+01]  d Ewald  = 0.1886687E+01-0.197E-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     9.818046    1.178498
  FORCE total and by dimension   20.412177    9.745654
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.827458  see above
  kinetic energy EKIN   =        11.663241
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.164217 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.962 BETA=-0.968
    WAVPRE:  cpu time      0.1916: real time      0.1999
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135892.65 KBytes
  max/ min on nodes  :       6991.96       4325.93

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      8.6103: real time      8.7269


--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7885: real time      2.8083
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9108: real time      2.9315

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1039757E+00  (-0.3143601E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0678481 magnetization 

  free energy =  -0.179993139820E+04  energy without entropy=  -0.179993139820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0615
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2318: real time      0.2334
  RMM-DIIS:  cpu time      1.0216: real time      1.0286
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4340: real time      1.4445

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2234930E-02  (-0.2284847E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0693227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5590
  0.5590

  free energy =  -0.179993363313E+04  energy without entropy=  -0.179993363313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.1926: real time      1.2010
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6018: real time      1.6127

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.3927696E-03  (-0.4019970E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0701743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6107
  0.6107  0.6107

  free energy =  -0.179993402590E+04  energy without entropy=  -0.179993402590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.8812: real time      0.8875
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2393: real time      1.2480

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.3803697E-04  (-0.5631321E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0701743 magnetization 

  free energy =  -0.179993406394E+04  energy without entropy=  -0.179993406394E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5826: real time      0.5862
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.93406394 eV

  energy  without entropy=    -1799.93406394  energy(sigma->0) =    -1799.93406394
 
 d Force = 0.1064701E+00[ 0.550E-01, 0.158E+00]  d Energy = 0.1066060E+00-0.136E-03
 d Force = 0.1954908E+01[ 0.172E+01, 0.219E+01]  d Ewald  = 0.1955024E+01-0.116E-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     8.828798    1.123439
  FORCE total and by dimension   19.458528    8.768081
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.934064  see above
  kinetic energy EKIN   =        11.767764
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.166300 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   307.152
 mean temperature <T/S>/<1/S>  :   307.152

 Prediction of Wavefunctions ALPHA= 1.948 BETA=-0.956
    WAVPRE:  cpu time      0.1949: real time      0.2080
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135897.25 KBytes
  max/ min on nodes  :       6993.38       4325.27

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.5342: real time      8.6103


--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0105: real time      0.0106
     EDDAV:  cpu time      2.7796: real time      2.7996
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9030: real time      2.9238

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1120549E+00  (-0.2843396E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0678178 magnetization 

  free energy =  -0.180004608076E+04  energy without entropy=  -0.180004608076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2883: real time      0.2900
  RMM-DIIS:  cpu time      1.0290: real time      1.0357
    ORTHCH:  cpu time      0.0550: real time      0.0556
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4966: real time      1.5065

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2342774E-02  (-0.2390097E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0691846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5294
  0.5294

  free energy =  -0.180004842353E+04  energy without entropy=  -0.180004842353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2597: real time      0.2613
  RMM-DIIS:  cpu time      1.2473: real time      1.2558
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6863: real time      1.6978

 eigenvalue-minimisations  :  1753
 total energy-change (2. order) :-0.4140531E-03  (-0.4275413E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0699397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6964
  0.6964  0.6964

  free energy =  -0.180004883758E+04  energy without entropy=  -0.180004883758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2284: real time      0.2301
  RMM-DIIS:  cpu time      0.9052: real time      0.9115
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2621: real time      1.2709

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.4320566E-04  (-0.6460807E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0699397 magnetization 

  free energy =  -0.180004888079E+04  energy without entropy=  -0.180004888079E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0509
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5835: real time      0.5867
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.04888079 eV

  energy  without entropy=    -1800.04888079  energy(sigma->0) =    -1800.04888079
 
 d Force = 0.1148346E+00[ 0.562E-01, 0.173E+00]  d Energy = 0.1148168E+00 0.177E-04
 d Force = 0.1930342E+01[ 0.168E+01, 0.218E+01]  d Ewald  = 0.1930308E+01 0.342E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.645986    1.063704
  FORCE total and by dimension   18.423899    7.597653
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.048881  see above
  kinetic energy EKIN   =        11.880677
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.168204 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.944 BETA=-0.952
    WAVPRE:  cpu time      0.1905: real time      0.1982
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135890.15 KBytes
  max/ min on nodes  :       6991.78       4322.79

    ORTHCH:  cpu time      0.2260: real time      0.2273
     LOOP+:  cpu time      8.6936: real time      8.7629


--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8771: real time      2.9022
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0018: real time      3.0278

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.9197178E-01  (-0.2689929E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0670602 magnetization 

  free energy =  -0.180014080937E+04  energy without entropy=  -0.180014080937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0955: real time      0.0971
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      1.0443: real time      1.0515
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4866: real time      1.4975

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2626200E-02  (-0.2731256E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0691045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5553
  0.5553

  free energy =  -0.180014343557E+04  energy without entropy=  -0.180014343557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      1.2002: real time      1.2084
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6097: real time      1.6205

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.5170072E-03  (-0.5405076E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0705263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  0.7851  0.7851

  free energy =  -0.180014395257E+04  energy without entropy=  -0.180014395257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.9347: real time      0.9441
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2904: real time      1.3021

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.3318390E-04  (-0.7532809E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0705263 magnetization 

  free energy =  -0.180014398576E+04  energy without entropy=  -0.180014398576E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6260: real time      0.6293
    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  =     -1800.14398576 eV

  energy  without entropy=    -1800.14398576  energy(sigma->0) =    -1800.14398576
 
 d Force = 0.9511320E-01[ 0.309E-01, 0.159E+00]  d Energy = 0.9510497E-01 0.823E-05
 d Force = 0.1814153E+01[ 0.155E+01, 0.208E+01]  d Ewald  = 0.1813943E+01 0.211E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.406487    1.010339
  FORCE total and by dimension   17.499587    6.367152
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.143986  see above
  kinetic energy EKIN   =        11.974282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.169704 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.950 BETA=-0.959
    WAVPRE:  cpu time      0.1939: real time      0.2013
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135890.76 KBytes
  max/ min on nodes  :       6993.60       4323.68

    ORTHCH:  cpu time      0.2231: real time      0.2243
     LOOP+:  cpu time      8.7756: real time      8.8526


--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6843: real time      2.7134
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8094: real time      2.8393

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.5189339E-01  (-0.3312187E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0691189 magnetization 

  free energy =  -0.180019584596E+04  energy without entropy=  -0.180019584596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2331: real time      0.2348
  RMM-DIIS:  cpu time      1.0188: real time      1.0260
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4324: real time      1.4432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2686290E-02  (-0.2771841E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0701997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5709
  0.5709

  free energy =  -0.180019853225E+04  energy without entropy=  -0.180019853225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      1.1958: real time      1.2043
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6020: real time      1.6130

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4478047E-03  (-0.4702857E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0709705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8312
  0.8312  0.8312

  free energy =  -0.180019898006E+04  energy without entropy=  -0.180019898006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2267: real time      0.2282
  RMM-DIIS:  cpu time      0.8983: real time      0.9046
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2536: real time      1.2621

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.3626654E-04  (-0.7308583E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.0709705 magnetization 

  free energy =  -0.180019901632E+04  energy without entropy=  -0.180019901632E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5821: real time      0.5853
    FORCOR:  cpu time      0.1008: 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  =     -1800.19901632 eV

  energy  without entropy=    -1800.19901632  energy(sigma->0) =    -1800.19901632
 
 d Force = 0.5515197E-01[-0.117E-01, 0.122E+00]  d Energy = 0.5503057E-01 0.121E-03
 d Force = 0.1625080E+01[ 0.135E+01, 0.190E+01]  d Ewald  = 0.1624712E+01 0.368E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.218618    0.970879
  FORCE total and by dimension   16.816114    5.182232
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.199016  see above
  kinetic energy EKIN   =        12.028533
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.170483 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.965 BETA=-0.974
    WAVPRE:  cpu time      0.1832: real time      0.2199
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135896.23 KBytes
  max/ min on nodes  :       6992.98       4323.85

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.4306: real time      8.5393


--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time      2.6785: real time      2.6974
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8023: real time      2.8221

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.2287971E-02  (-0.2711207E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0706140 magnetization 

  free energy =  -0.180020126803E+04  energy without entropy=  -0.180020126803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0824
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2324: real time      0.2340
  RMM-DIIS:  cpu time      1.0248: real time      1.0318
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0642: real time      0.0645
    MIXING:  cpu time      0.0045: real time      0.0045
    --------------------------------------------
      LOOP:  cpu time      1.4765: real time      1.4862

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2616795E-02  (-0.2707216E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0715896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6291
  0.6291

  free energy =  -0.180020388482E+04  energy without entropy=  -0.180020388482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0816
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.2186: real time      1.2270
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6513: real time      1.6625

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.4541501E-03  (-0.4792340E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0724393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8224
  0.8224  0.8224

  free energy =  -0.180020433897E+04  energy without entropy=  -0.180020433897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.9010: real time      0.9080
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2572: real time      1.2664

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.3417060E-04  (-0.6747696E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0724393 magnetization 

  free energy =  -0.180020437314E+04  energy without entropy=  -0.180020437314E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5828: real time      0.5862
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.20437314 eV

  energy  without entropy=    -1800.20437314  energy(sigma->0) =    -1800.20437314
 
 d Force = 0.5537774E-02[-0.611E-01, 0.722E-01]  d Energy = 0.5356821E-02 0.181E-03
 d Force = 0.1392170E+01[ 0.111E+01, 0.168E+01]  d Ewald  = 0.1391698E+01 0.472E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.943340    0.948047
  FORCE total and by dimension   16.420658    4.902082
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.204373  see above
  kinetic energy EKIN   =        12.033790
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.170584 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1906: real time      0.1973
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135896.96 KBytes
  max/ min on nodes  :       6993.91       4321.67

    ORTHCH:  cpu time      0.2475: real time      0.2489
     LOOP+:  cpu time      8.5530: real time      8.6212


--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8347: real time      2.8559
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9605: real time      2.9825

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4721430E-01  (-0.3745768E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0738735 magnetization 

  free energy =  -0.180015712468E+04  energy without entropy=  -0.180015712468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0806
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2923: real time      0.2957
  RMM-DIIS:  cpu time      1.0176: real time      1.0257
    ORTHCH:  cpu time      0.0745: real time      0.0754
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0779: real time      0.0783
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5538: real time      1.5705

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2842023E-02  (-0.2916017E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0738706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6364
  0.6364

  free energy =  -0.180015996670E+04  energy without entropy=  -0.180015996670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2321
  RMM-DIIS:  cpu time      1.2163: real time      1.2261
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6270: real time      1.6406

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4818479E-03  (-0.5057177E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0741939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7301
  0.7301  0.7301

  free energy =  -0.180016044855E+04  energy without entropy=  -0.180016044855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2320: real time      0.2337
  RMM-DIIS:  cpu time      0.9059: real time      0.9122
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2659: real time      1.2750

 eigenvalue-minimisations  :  1267
 total energy-change (2. order) :-0.4457304E-04  (-0.6766937E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0741939 magnetization 

  free energy =  -0.180016049312E+04  energy without entropy=  -0.180016049312E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5838: real time      0.5872
    FORCOR:  cpu time      0.1001: real time      0.1102
    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  =     -1800.16049312 eV

  energy  without entropy=    -1800.16049312  energy(sigma->0) =    -1800.16049312
 
 d Force =-0.4378494E-01[-0.108E+00, 0.205E-01]  d Energy =-0.4388002E-01 0.951E-04
 d Force = 0.1147157E+01[ 0.868E+00, 0.143E+01]  d Ewald  = 0.1146651E+01 0.505E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: 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     4.942513    0.940726
  FORCE total and by dimension   16.293861    4.904078
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.160493  see above
  kinetic energy EKIN   =        11.990244
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.170249 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.1840: real time      0.2128
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135902.30 KBytes
  max/ min on nodes  :       6993.30       4321.48

    ORTHCH:  cpu time      0.2245: real time      0.2257
     LOOP+:  cpu time      8.7420: real time      8.8611


--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8473: real time      2.8671
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9716: real time      2.9922

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.8787410E-01  (-0.3073504E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0764777 magnetization 

  free energy =  -0.180007257445E+04  energy without entropy=  -0.180007257445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0846
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2314: real time      0.2328
  RMM-DIIS:  cpu time      1.0238: real time      1.0305
    ORTHCH:  cpu time      0.0572: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4615: real time      1.4709

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2640469E-02  (-0.2683742E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0764840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5638
  0.5638

  free energy =  -0.180007521492E+04  energy without entropy=  -0.180007521492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2341: real time      0.2357
  RMM-DIIS:  cpu time      1.1961: real time      1.2149
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6118: real time      1.6332

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.4316554E-03  (-0.4565161E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0767791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6583
  0.6583  0.6583

  free energy =  -0.180007564657E+04  energy without entropy=  -0.180007564657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.4022: real time      1.4094
    ORTHCH:  cpu time      0.0564: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.7598: real time      1.7694

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.4303650E-04  (-0.6166174E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0767791 magnetization 

  free energy =  -0.180007568961E+04  energy without entropy=  -0.180007568961E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5793: real time      0.5825
    FORCOR:  cpu time      0.1006: real time      0.1009
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.07568961 eV

  energy  without entropy=    -1800.07568961  energy(sigma->0) =    -1800.07568961
 
 d Force =-0.8480524E-01[-0.145E+00,-0.245E-01]  d Energy =-0.8480351E-01-0.173E-05
 d Force = 0.9186438E+00[ 0.650E+00, 0.119E+01]  d Ewald  = 0.9181689E+00 0.475E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.907421    0.944906
  FORCE total and by dimension   16.366255    4.872742
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.075690  see above
  kinetic energy EKIN   =        11.906035
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.169655 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.016
    WAVPRE:  cpu time      0.1913: real time      0.1983
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135898.98 KBytes
  max/ min on nodes  :       6991.15       4322.34

    ORTHCH:  cpu time      0.2261: real time      0.2273
     LOOP+:  cpu time      9.1446: real time      9.2223


--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.7266: real time      2.7459
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8513: real time      2.8715

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1154458E+00  (-0.2936497E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0803044 magnetization 

  free energy =  -0.179996020078E+04  energy without entropy=  -0.179996020078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0618
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.0220: real time      1.0288
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4324: real time      1.4426

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2499685E-02  (-0.2563164E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0795068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5187
  0.5187

  free energy =  -0.179996270046E+04  energy without entropy=  -0.179996270046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.1919: real time      1.2008
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6023: real time      1.6136

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.3975917E-03  (-0.4211518E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0794521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6935
  0.6935  0.6935

  free energy =  -0.179996309805E+04  energy without entropy=  -0.179996309805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      0.8691: real time      0.8749
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2251: real time      1.2333

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3306867E-04  (-0.5818254E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0794521 magnetization 

  free energy =  -0.179996313112E+04  energy without entropy=  -0.179996313112E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6222: real time      0.6256
    FORCOR:  cpu time      0.1161: real time      0.1165
    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  =     -1799.96313112 eV

  energy  without entropy=    -1799.96313112  energy(sigma->0) =    -1799.96313112
 
 d Force =-0.1125326E+00[-0.168E+00,-0.568E-01]  d Energy =-0.1125585E+00 0.259E-04
 d Force = 0.7281919E+00[ 0.472E+00, 0.984E+00]  d Ewald  = 0.7277951E+00 0.397E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.843832    0.956194
  FORCE total and by dimension   16.561772    4.813138
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.963131  see above
  kinetic energy EKIN   =        11.794289
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.168843 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.018
    WAVPRE:  cpu time      0.1908: real time      0.1985
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135898.35 KBytes
  max/ min on nodes  :       6990.97       4321.71

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.5077: real time      8.5756


--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      2.8609: real time      2.8812
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9863: real time      3.0074

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1277919E+00  (-0.2455317E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0828818 magnetization 

  free energy =  -0.179983530619E+04  energy without entropy=  -0.179983530619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0545: real time      1.0616
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4642: real time      1.4740

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2412394E-02  (-0.2475798E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0823601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5173
  0.5173

  free energy =  -0.179983771859E+04  energy without entropy=  -0.179983771859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.2220: real time      1.2303
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6322: real time      1.6430

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4728439E-03  (-0.4951309E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0825139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7065
  0.7065  0.7065

  free energy =  -0.179983819143E+04  energy without entropy=  -0.179983819143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      0.8785: real time      0.8843
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2351: real time      1.2433

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.3113666E-04  (-0.5650851E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0825139 magnetization 

  free energy =  -0.179983822257E+04  energy without entropy=  -0.179983822257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6256: real time      0.6306
    FORCOR:  cpu time      0.1052: real time      0.1171
    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  =     -1799.83822257 eV

  energy  without entropy=    -1799.83822257  energy(sigma->0) =    -1799.83822257
 
 d Force =-0.1249734E+00[-0.176E+00,-0.737E-01]  d Energy =-0.1249086E+00-0.648E-04
 d Force = 0.5886477E+00[ 0.347E+00, 0.830E+00]  d Ewald  = 0.5883620E+00 0.286E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.037514    0.970361
  FORCE total and by dimension   16.807137    4.724734
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.838223  see above
  kinetic energy EKIN   =        11.670139
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.168084 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.015
    WAVPRE:  cpu time      0.1853: real time      0.2211
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135902.62 KBytes
  max/ min on nodes  :       6990.22       4321.35

    ORTHCH:  cpu time      0.2228: real time      0.2240
     LOOP+:  cpu time      8.7023: real time      8.8117


--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8163: real time      2.8366
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9399: real time      2.9612

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1247790E+00  (-0.3215511E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0862899 magnetization 

  free energy =  -0.179971341242E+04  energy without entropy=  -0.179971341242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0817
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0198: real time      1.0268
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4515: real time      1.4626

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2172029E-02  (-0.2232293E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0854179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5926
  0.5926

  free energy =  -0.179971558445E+04  energy without entropy=  -0.179971558445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.2617: real time      1.2715
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0498: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6695: real time      1.6818

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) :-0.3705461E-03  (-0.3872611E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0853144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7554
  0.7554  0.7554

  free energy =  -0.179971595500E+04  energy without entropy=  -0.179971595500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2938: real time      0.2954
  RMM-DIIS:  cpu time      0.8501: real time      0.8561
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2705: real time      1.2790

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.3472001E-04  (-0.5658153E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0853144 magnetization 

  free energy =  -0.179971598972E+04  energy without entropy=  -0.179971598972E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5832: real time      0.5865
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.71598972 eV

  energy  without entropy=    -1799.71598972  energy(sigma->0) =    -1799.71598972
 
 d Force =-0.1223471E+00[-0.170E+00,-0.751E-01]  d Energy =-0.1222329E+00-0.114E-03
 d Force = 0.5044625E+00[ 0.276E+00, 0.733E+00]  d Ewald  = 0.5043019E+00 0.161E-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     5.513428    0.984032
  FORCE total and by dimension   17.043927    4.609858
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.715990  see above
  kinetic energy EKIN   =        11.548527
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.167462 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.008
    WAVPRE:  cpu time      0.2025: real time      0.2186
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135903.34 KBytes
  max/ min on nodes  :       6988.72       4322.92

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.6874: real time      8.7668


--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7186: real time      2.7384
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      2.8419: real time      2.8626

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1090400E+00  (-0.2180470E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0888813 magnetization 

  free energy =  -0.179960691497E+04  energy without entropy=  -0.179960691497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0610
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0186: real time      1.0258
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4275: real time      1.4385

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1852253E-02  (-0.1905787E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0881866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7091
  0.7091

  free energy =  -0.179960876722E+04  energy without entropy=  -0.179960876722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.1813: real time      1.1904
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.5930: real time      1.6048

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3458373E-03  (-0.3582985E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0881543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7654
  0.7654  0.7654

  free energy =  -0.179960911306E+04  energy without entropy=  -0.179960911306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      0.8289: real time      0.8348
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1860: real time      1.1942

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.3841685E-04  (-0.5171962E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0881543 magnetization 

  free energy =  -0.179960915147E+04  energy without entropy=  -0.179960915147E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5825: real time      0.5858
    FORCOR:  cpu time      0.1014: real time      0.1017
    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  =     -1799.60915147 eV

  energy  without entropy=    -1799.60915147  energy(sigma->0) =    -1799.60915147
 
 d Force =-0.1068820E+00[-0.151E+00,-0.626E-01]  d Energy =-0.1068382E+00-0.438E-04
 d Force = 0.4727088E+00[ 0.254E+00, 0.691E+00]  d Ewald  = 0.4726654E+00 0.434E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.776773    0.995316
  FORCE total and by dimension   17.239378    4.831105
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.609151  see above
  kinetic energy EKIN   =        11.442222
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.166930 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   306.007
 mean temperature <T/S>/<1/S>  :   306.007

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.1969: real time      0.2092
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135903.52 KBytes
  max/ min on nodes  :       6987.38       4324.05

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.3976: real time      8.4720


--------------------------------------- Iteration    201(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7892: real time      2.8089
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0520: real time      0.0525
    MIXING:  cpu time      0.0088: real time      0.0088
    --------------------------------------------
      LOOP:  cpu time      2.9213: real time      2.9422

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.8387911E-01  (-0.1889426E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0906340 magnetization 

  free energy =  -0.179952523394E+04  energy without entropy=  -0.179952523394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0999: real time      0.1005
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0379: real time      1.0449
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4908: real time      1.5005

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1694978E-02  (-0.1751496E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0901678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7069
  0.7069

  free energy =  -0.179952692892E+04  energy without entropy=  -0.179952692892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.2493: real time      1.2581
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6574: real time      1.6687

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3623435E-03  (-0.3701078E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0902029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636  0.6636

  free energy =  -0.179952729126E+04  energy without entropy=  -0.179952729126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      0.8037: real time      0.8100
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1603: real time      1.1689

 eigenvalue-minimisations  :  1132
 total energy-change (2. order) :-0.3165848E-04  (-0.4249995E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0902029 magnetization 

  free energy =  -0.179952732292E+04  energy without entropy=  -0.179952732292E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0854: real time      0.0857
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6684: real time      0.6720
    FORCOR:  cpu time      0.0999: real time      0.1003
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.52732292 eV

  energy  without entropy=    -1799.52732292  energy(sigma->0) =    -1799.52732292
 
 d Force =-0.8198646E-01[-0.124E+00,-0.395E-01]  d Energy =-0.8182855E-01-0.158E-03
 d Force = 0.4849381E+00[ 0.273E+00, 0.697E+00]  d Ewald  = 0.4849812E+00-0.430E-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     5.852866    1.003097
  FORCE total and by dimension   17.374149    5.112982
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.527323  see above
  kinetic energy EKIN   =        11.360612
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.166711 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.991
    WAVPRE:  cpu time      0.1842: real time      0.2256
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135895.95 KBytes
  max/ min on nodes  :       6987.38       4322.32

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      8.6837: real time      8.7864


--------------------------------------- Iteration    202(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.8539: real time      2.8752
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0797: real time      0.0801
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0071: real time      3.0293

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5306639E-01  (-0.2259115E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0919339 magnetization 

  free energy =  -0.179947422488E+04  energy without entropy=  -0.179947422488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0816
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2320: real time      0.2336
  RMM-DIIS:  cpu time      1.0253: real time      1.0329
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4584: real time      1.4722

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1595240E-02  (-0.1629805E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0918598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5582
  0.5582

  free energy =  -0.179947582012E+04  energy without entropy=  -0.179947582012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.2118: real time      1.2204
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6215: real time      1.6327

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3574906E-03  (-0.3615007E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0920211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6208
  0.6208  0.6208

  free energy =  -0.179947617761E+04  energy without entropy=  -0.179947617761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      0.8160: real time      0.8220
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1731: real time      1.1816

 eigenvalue-minimisations  :  1151
 total energy-change (2. order) :-0.3325792E-04  (-0.4377672E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0920211 magnetization 

  free energy =  -0.179947621087E+04  energy without entropy=  -0.179947621087E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5829: real time      0.5862
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.47621087 eV

  energy  without entropy=    -1799.47621087  energy(sigma->0) =    -1799.47621087
 
 d Force =-0.5123916E-01[-0.927E-01,-0.975E-02]  d Energy =-0.5111205E-01-0.127E-03
 d Force = 0.5294124E+00[ 0.320E+00, 0.739E+00]  d Ewald  = 0.5295333E+00-0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.782446    1.007313
  FORCE total and by dimension   17.447167    5.271083
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.476211  see above
  kinetic energy EKIN   =        11.309552
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.166659 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.984
    WAVPRE:  cpu time      0.1920: real time      0.1982
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135891.34 KBytes
  max/ min on nodes  :       6988.56       4322.35

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.6013: real time      8.6964


--------------------------------------- Iteration    203(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.7423: real time      2.7627
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8657: real time      2.8871

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1966676E-01  (-0.2565519E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0930612 magnetization 

  free energy =  -0.179945651085E+04  energy without entropy=  -0.179945651085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0814
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2329: real time      0.2345
  RMM-DIIS:  cpu time      1.0152: real time      1.0322
    ORTHCH:  cpu time      0.0595: real time      0.0599
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4545: real time      1.4743

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1558445E-02  (-0.1605778E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0930412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5028
  0.5028

  free energy =  -0.179945806930E+04  energy without entropy=  -0.179945806930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2355: real time      0.2370
  RMM-DIIS:  cpu time      1.2008: real time      1.2121
    ORTHCH:  cpu time      0.0564: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6174: real time      1.6315

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3371001E-03  (-0.3390881E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0932173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7529
  0.7529  0.7529

  free energy =  -0.179945840640E+04  energy without entropy=  -0.179945840640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0653
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      0.8213: real time      0.8270
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1783: real time      1.1926

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) :-0.2442735E-04  (-0.4375862E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0932173 magnetization 

  free energy =  -0.179945843082E+04  energy without entropy=  -0.179945843082E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5858: real time      0.5891
    FORCOR:  cpu time      0.1018: real time      0.1023
    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  =     -1799.45843082 eV

  energy  without entropy=    -1799.45843082  energy(sigma->0) =    -1799.45843082
 
 d Force =-0.1801960E-01[-0.594E-01, 0.234E-01]  d Energy =-0.1778004E-01-0.240E-03
 d Force = 0.5932662E+00[ 0.383E+00, 0.804E+00]  d Ewald  = 0.5934344E+00-0.168E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.624399    1.008332
  FORCE total and by dimension   17.464817    5.332602
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.458431  see above
  kinetic energy EKIN   =        11.291534
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.166897 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.980
    WAVPRE:  cpu time      0.1923: real time      0.1992
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135893.19 KBytes
  max/ min on nodes  :       6987.67       4321.52

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.4640: real time      8.5506


--------------------------------------- Iteration    204(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7195: real time      2.7387
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8423: real time      2.8625

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1324285E-01  (-0.2070111E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0932145 magnetization 

  free energy =  -0.179947164925E+04  energy without entropy=  -0.179947164925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0226: real time      1.0301
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4342: real time      1.4449

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1359546E-02  (-0.1429870E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0935672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6225
  0.6225

  free energy =  -0.179947300879E+04  energy without entropy=  -0.179947300879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      1.2101: real time      1.2184
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6193: real time      1.6305

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3365449E-03  (-0.3396043E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0940148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8576
  0.8576  0.8576

  free energy =  -0.179947334534E+04  energy without entropy=  -0.179947334534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.8376: real time      0.8430
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1952: real time      1.2029

 eigenvalue-minimisations  :  1116
 total energy-change (2. order) :-0.2231853E-04  (-0.4004241E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0940148 magnetization 

  free energy =  -0.179947336765E+04  energy without entropy=  -0.179947336765E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5958: real time      0.5993
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1799.47336765 eV

  energy  without entropy=    -1799.47336765  energy(sigma->0) =    -1799.47336765
 
 d Force = 0.1477674E-01[-0.272E-01, 0.567E-01]  d Energy = 0.1493683E-01-0.160E-03
 d Force = 0.6633490E+00[ 0.448E+00, 0.879E+00]  d Ewald  = 0.6635217E+00-0.173E-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     5.443210    1.007048
  FORCE total and by dimension   17.442583    5.321649
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.473368  see above
  kinetic energy EKIN   =        11.306177
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.167191 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.978
    WAVPRE:  cpu time      0.1914: real time      0.1978
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135884.85 KBytes
  max/ min on nodes  :       6986.90       4321.86

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.4496: real time      8.5154


--------------------------------------- Iteration    205(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8170: real time      2.8367
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9406: real time      2.9613

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4338588E-01  (-0.2209795E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0928727 magnetization 

  free energy =  -0.179951673121E+04  energy without entropy=  -0.179951673121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2313: real time      0.2330
  RMM-DIIS:  cpu time      1.0200: real time      1.0272
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4317: real time      1.4417

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1365212E-02  (-0.1426329E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0935835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7113
  0.7113

  free energy =  -0.179951809642E+04  energy without entropy=  -0.179951809642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      1.2676: real time      1.2795
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6754: real time      1.6899

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3005113E-03  (-0.3028133E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0941083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  0.7964  0.7964

  free energy =  -0.179951839694E+04  energy without entropy=  -0.179951839694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      0.8296: real time      0.8353
    ORTHCH:  cpu time      0.0785: real time      0.0807
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2114: real time      1.2213

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.2537650E-04  (-0.3931710E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0941083 magnetization 

  free energy =  -0.179951842231E+04  energy without entropy=  -0.179951842231E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5903: real time      0.5936
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.51842231 eV

  energy  without entropy=    -1799.51842231  energy(sigma->0) =    -1799.51842231
 
 d Force = 0.4489180E-01[ 0.188E-02, 0.879E-01]  d Energy = 0.4505466E-01-0.163E-03
 d Force = 0.7279205E+00[ 0.505E+00, 0.951E+00]  d Ewald  = 0.7280886E+00-0.168E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.300487    1.004352
  FORCE total and by dimension   17.395885    5.260465
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.518422  see above
  kinetic energy EKIN   =        11.350841
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.167581 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.980
    WAVPRE:  cpu time      0.1918: real time      0.2006
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135882.69 KBytes
  max/ min on nodes  :       6985.36       4324.16

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.6111: real time      8.6867


--------------------------------------- Iteration    206(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8966: real time      2.9173
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0203: real time      3.0419

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.6953897E-01  (-0.1375146E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0925018 magnetization 

  free energy =  -0.179958793590E+04  energy without entropy=  -0.179958793590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0920
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      1.0215: real time      1.0282
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4603: real time      1.4708

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1189523E-02  (-0.1224578E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0933748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6991
  0.6991

  free energy =  -0.179958912543E+04  energy without entropy=  -0.179958912543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2272: real time      0.2288
  RMM-DIIS:  cpu time      1.2460: real time      1.2551
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6551: real time      1.6669

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.2933440E-03  (-0.2946283E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0938209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7072
  0.7072  0.7072

  free energy =  -0.179958941877E+04  energy without entropy=  -0.179958941877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      0.7629: real time      0.7683
    ORTHCH:  cpu time      0.0578: real time      0.0587
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1194: real time      1.1277

 eigenvalue-minimisations  :  1067
 total energy-change (2. order) :-0.2734355E-04  (-0.3285097E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0938209 magnetization 

  free energy =  -0.179958944612E+04  energy without entropy=  -0.179958944612E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5796: real time      0.5927
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.58944612 eV

  energy  without entropy=    -1799.58944612  energy(sigma->0) =    -1799.58944612
 
 d Force = 0.7093684E-01[ 0.268E-01, 0.115E+00]  d Energy = 0.7102380E-01-0.870E-04
 d Force = 0.7771925E+00[ 0.545E+00, 0.101E+01]  d Ewald  = 0.7773361E+00-0.144E-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     5.230775    1.000537
  FORCE total and by dimension   17.329809    5.161180
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.589446  see above
  kinetic energy EKIN   =        11.421482
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.167964 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.984
    WAVPRE:  cpu time      0.1918: real time      0.1997
    FEWALD:  cpu time      0.0066: real time      0.0199

 real space projection operators:
  total allocation   :     135882.34 KBytes
  max/ min on nodes  :       6985.34       4325.52

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.5942: real time      8.6873


--------------------------------------- Iteration    207(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.8187: real time      2.8393
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9447: real time      2.9662

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.9053102E-01  (-0.2077067E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0915998 magnetization 

  free energy =  -0.179967994979E+04  energy without entropy=  -0.179967994979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2316: real time      0.2333
  RMM-DIIS:  cpu time      1.0187: real time      1.0257
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4302: real time      1.4410

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1355848E-02  (-0.1403550E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0926604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6137
  0.6137

  free energy =  -0.179968130564E+04  energy without entropy=  -0.179968130564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.2005: real time      1.2089
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6099: real time      1.6210

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2841644E-03  (-0.2874968E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0932453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6569
  0.6569  0.6569

  free energy =  -0.179968158980E+04  energy without entropy=  -0.179968158980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      0.7981: real time      0.8036
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1551: real time      1.1630

 eigenvalue-minimisations  :  1125
 total energy-change (2. order) :-0.2613790E-04  (-0.3829951E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.0932453 magnetization 

  free energy =  -0.179968161594E+04  energy without entropy=  -0.179968161594E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5828: real time      0.5861
    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  =     -1799.68161594 eV

  energy  without entropy=    -1799.68161594  energy(sigma->0) =    -1799.68161594
 
 d Force = 0.9200540E-01[ 0.464E-01, 0.138E+00]  d Energy = 0.9216983E-01-0.164E-03
 d Force = 0.8031354E+00[ 0.560E+00, 0.105E+01]  d Ewald  = 0.8032613E+00-0.126E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.236680    0.996005
  FORCE total and by dimension   17.251311    5.031358
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.681616  see above
  kinetic energy EKIN   =        11.513150
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.168466 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.1941: real time      0.2008
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135881.63 KBytes
  max/ min on nodes  :       6987.32       4327.48

    ORTHCH:  cpu time      0.2251: real time      0.2263
     LOOP+:  cpu time      8.4880: real time      8.5551


--------------------------------------- Iteration    208(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.8719: real time      2.8931
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9962: real time      3.0183

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1058379E+00  (-0.1484311E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0907594 magnetization 

  free energy =  -0.179978742774E+04  energy without entropy=  -0.179978742774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0854: real time      0.0859
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2264: real time      0.2280
  RMM-DIIS:  cpu time      1.0238: real time      1.0310
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4555: real time      1.4655

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1261880E-02  (-0.1290494E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0917978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5090
  0.5090

  free energy =  -0.179978868962E+04  energy without entropy=  -0.179978868962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.2337: real time      1.2434
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6425: real time      1.6548

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.2745757E-03  (-0.2784051E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0923000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6753
  0.6753  0.6753

  free energy =  -0.179978896419E+04  energy without entropy=  -0.179978896419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.7903: real time      0.7959
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1475: real time      1.1556

 eigenvalue-minimisations  :  1084
 total energy-change (2. order) :-0.2399187E-04  (-0.3411611E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0923000 magnetization 

  free energy =  -0.179978898818E+04  energy without entropy=  -0.179978898818E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0385: real time      0.0387
    FORNL :  cpu time      0.5830: real time      0.5864
    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  =     -1799.78898818 eV

  energy  without entropy=    -1799.78898818  energy(sigma->0) =    -1799.78898818
 
 d Force = 0.1073162E+00[ 0.601E-01, 0.155E+00]  d Energy = 0.1073722E+00-0.561E-04
 d Force = 0.7996996E+00[ 0.545E+00, 0.105E+01]  d Ewald  = 0.7998009E+00-0.101E-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     5.285201    0.990953
  FORCE total and by dimension   17.163808    4.870340
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.788988  see above
  kinetic energy EKIN   =        11.620100
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.168888 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1843: real time      0.2251
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135876.40 KBytes
  max/ min on nodes  :       6987.46       4328.81

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.5789: real time      8.6823


--------------------------------------- Iteration    209(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.9699: real time      2.9924
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0963: real time      3.1196

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1149574E+00  (-0.1765926E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0893257 magnetization 

  free energy =  -0.179990392164E+04  energy without entropy=  -0.179990392164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0837: real time      0.0876
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2282: real time      0.2299
  RMM-DIIS:  cpu time      1.0203: real time      1.0275
    ORTHCH:  cpu time      0.0572: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4534: real time      1.4670

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1351132E-02  (-0.1422586E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0904802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5986
  0.5986

  free energy =  -0.179990527277E+04  energy without entropy=  -0.179990527277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.1924: real time      1.2011
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6028: real time      1.6141

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.2707358E-03  (-0.2775988E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0911261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8124
  0.8124  0.8124

  free energy =  -0.179990554351E+04  energy without entropy=  -0.179990554351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.7822: real time      0.7880
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1396: real time      1.1478

 eigenvalue-minimisations  :  1097
 total energy-change (2. order) :-0.1582011E-04  (-0.3827287E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0911261 magnetization 

  free energy =  -0.179990555933E+04  energy without entropy=  -0.179990555933E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5833: real time      0.5866
    FORCOR:  cpu time      0.1018: 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  =     -1799.90555933 eV

  energy  without entropy=    -1799.90555933  energy(sigma->0) =    -1799.90555933
 
 d Force = 0.1164794E+00[ 0.676E-01, 0.165E+00]  d Energy = 0.1165711E+00-0.918E-04
 d Force = 0.7629759E+00[ 0.497E+00, 0.103E+01]  d Ewald  = 0.7630735E+00-0.976E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.322296    0.985255
  FORCE total and by dimension   17.065109    4.671983
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.905559  see above
  kinetic energy EKIN   =        11.736188
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.169371 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1921: real time      0.1996
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135873.55 KBytes
  max/ min on nodes  :       6986.45       4328.94

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      8.6350: real time      8.7280


--------------------------------------- Iteration    210(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.9858: real time      3.0080
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.1109: real time      3.1339

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1174020E+00  (-0.1803075E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0877362 magnetization 

  free energy =  -0.180002294554E+04  energy without entropy=  -0.180002294554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0895: real time      0.0901
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2392: real time      0.2502
  RMM-DIIS:  cpu time      1.0225: real time      1.0297
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4750: real time      1.4944

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1449968E-02  (-0.1502340E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0891047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6117
  0.6117

  free energy =  -0.180002439551E+04  energy without entropy=  -0.180002439551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.7342: real time      1.7527
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.1437: real time      2.1648

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.2864766E-03  (-0.2927002E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0897964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7392
  0.7392  0.7392

  free energy =  -0.180002468198E+04  energy without entropy=  -0.180002468198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2252: real time      0.2268
  RMM-DIIS:  cpu time      0.7741: real time      0.7793
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1264: real time      1.1341

 eigenvalue-minimisations  :  1092
 total energy-change (2. order) :-0.2393312E-04  (-0.3804727E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0897964 magnetization 

  free energy =  -0.180002470592E+04  energy without entropy=  -0.180002470592E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0511
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5806: real time      0.5874
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.02470592 eV

  energy  without entropy=    -1800.02470592  energy(sigma->0) =    -1800.02470592
 
 d Force = 0.1190541E+00[ 0.684E-01, 0.170E+00]  d Energy = 0.1191466E+00-0.925E-04
 d Force = 0.6906361E+00[ 0.413E+00, 0.968E+00]  d Ewald  = 0.6907340E+00-0.979E-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     5.297457    0.979369
  FORCE total and by dimension   16.963172    4.617520
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.024706  see above
  kinetic energy EKIN   =        11.854845
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.169861 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   296.941
 mean temperature <T/S>/<1/S>  :   296.941

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1930: real time      0.2317
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135879.85 KBytes
  max/ min on nodes  :       6986.18       4330.46

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      9.1970: real time      9.3203


--------------------------------------- Iteration    211(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7378: real time      2.7589
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8614: real time      2.8833

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1129185E+00  (-0.2356958E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0861801 magnetization 

  free energy =  -0.180013760052E+04  energy without entropy=  -0.180013760052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0619
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0193: real time      1.0264
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4318: real time      1.4426

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1757038E-02  (-0.1794929E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0876925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5657
  0.5657

  free energy =  -0.180013935756E+04  energy without entropy=  -0.180013935756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0119
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.2415: real time      1.2505
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6502: real time      1.6628

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3341984E-03  (-0.3391546E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0885482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5970
  0.5970  0.5970

  free energy =  -0.180013969176E+04  energy without entropy=  -0.180013969176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2433: real time      0.2449
  RMM-DIIS:  cpu time      0.8179: real time      0.8240
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1887: real time      1.1974

 eigenvalue-minimisations  :  1145
 total energy-change (2. order) :-0.3392365E-04  (-0.4699985E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0885482 magnetization 

  free energy =  -0.180013972568E+04  energy without entropy=  -0.180013972568E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5820: real time      0.5854
    FORCOR:  cpu time      0.1001: real time      0.1006
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.13972568 eV

  energy  without entropy=    -1800.13972568  energy(sigma->0) =    -1800.13972568
 
 d Force = 0.1148310E+00[ 0.624E-01, 0.167E+00]  d Energy = 0.1150198E+00-0.189E-03
 d Force = 0.5828941E+00[ 0.295E+00, 0.871E+00]  d Ewald  = 0.5830104E+00-0.116E-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     5.166368    0.973545
  FORCE total and by dimension   16.862301    4.592457
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.139726  see above
  kinetic energy EKIN   =        11.969285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.170441 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1925: real time      0.1992
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135889.73 KBytes
  max/ min on nodes  :       6983.78       4331.33

    ORTHCH:  cpu time      0.2579: real time      0.2594
     LOOP+:  cpu time      8.5085: real time      8.5798


--------------------------------------- Iteration    212(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.8677: real time      2.8885
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9919: real time      3.0137

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1018922E+00  (-0.2843061E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0851472 magnetization 

  free energy =  -0.180024158400E+04  energy without entropy=  -0.180024158400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.0364: real time      1.0441
    ORTHCH:  cpu time      0.0586: real time      0.0590
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4507: real time      1.4613

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1910349E-02  (-0.1944175E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0866076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4877
  0.4877

  free energy =  -0.180024349434E+04  energy without entropy=  -0.180024349434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.2333: real time      1.2456
    ORTHCH:  cpu time      0.0711: real time      0.0736
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6587: real time      1.6759

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3601392E-03  (-0.3633319E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0873687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5798
  0.5798  0.5798

  free energy =  -0.180024385448E+04  energy without entropy=  -0.180024385448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2433: real time      0.2451
  RMM-DIIS:  cpu time      0.8473: real time      0.8534
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2189: real time      1.2278

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.3684142E-04  (-0.5062095E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0873687 magnetization 

  free energy =  -0.180024389133E+04  energy without entropy=  -0.180024389132E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5854: real time      0.5887
    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  =     -1800.24389133 eV

  energy  without entropy=    -1800.24389132  energy(sigma->0) =    -1800.24389133
 
 d Force = 0.1039373E+00[ 0.497E-01, 0.158E+00]  d Energy = 0.1041656E+00-0.228E-03
 d Force = 0.4422172E+00[ 0.144E+00, 0.740E+00]  d Ewald  = 0.4423696E+00-0.152E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.905960    0.968466
  FORCE total and by dimension   16.774329    4.439993
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.243891  see above
  kinetic energy EKIN   =        12.072864
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.171027 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1929: real time      0.1999
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135890.88 KBytes
  max/ min on nodes  :       6983.41       4331.34

    ORTHCH:  cpu time      0.2263: real time      0.2276
     LOOP+:  cpu time      8.6699: real time      8.7461


--------------------------------------- Iteration    213(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8789: real time      2.9004
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0023: real time      3.0247

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.8447134E-01  (-0.2888617E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0840211 magnetization 

  free energy =  -0.180032832582E+04  energy without entropy=  -0.180032832582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0830
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2286: real time      0.2303
  RMM-DIIS:  cpu time      1.0455: real time      1.0532
    ORTHCH:  cpu time      0.0755: real time      0.0759
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0760: real time      0.0764
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.5231: real time      1.5349

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2114786E-02  (-0.2177949E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0855010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5108
  0.5108

  free energy =  -0.180033044061E+04  energy without entropy=  -0.180033044061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      1.2129: real time      1.2221
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6229: real time      1.6349

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4392209E-03  (-0.4476192E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0863847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6738
  0.6738  0.6738

  free energy =  -0.180033087983E+04  energy without entropy=  -0.180033087983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.8439: real time      0.8606
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2023: real time      1.2214

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.2861761E-04  (-0.5518293E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0863847 magnetization 

  free energy =  -0.180033090845E+04  energy without entropy=  -0.180033090845E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5815: real time      0.5853
    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  =     -1800.33090845 eV

  energy  without entropy=    -1800.33090845  energy(sigma->0) =    -1800.33090845
 
 d Force = 0.8672836E-01[ 0.308E-01, 0.143E+00]  d Energy = 0.8701712E-01-0.289E-03
 d Force = 0.2738327E+00[-0.320E-01, 0.580E+00]  d Ewald  = 0.2740343E+00-0.202E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.509853    0.964908
  FORCE total and by dimension   16.712689    4.174336
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.330908  see above
  kinetic energy EKIN   =        12.159296
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.171613 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1927: real time      0.1999
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135895.95 KBytes
  max/ min on nodes  :       6982.19       4332.95

    ORTHCH:  cpu time      0.2239: real time      0.2253
     LOOP+:  cpu time      8.6927: real time      8.7754


--------------------------------------- Iteration    214(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.6947: real time      2.7143
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8181: real time      2.8386

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6134916E-01  (-0.3150723E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0830636 magnetization 

  free energy =  -0.180039222899E+04  energy without entropy=  -0.180039222899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      1.0221: real time      1.0290
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4332: real time      1.4435

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2416585E-02  (-0.2487081E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0846012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5789
  0.5789

  free energy =  -0.180039464557E+04  energy without entropy=  -0.180039464557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2305
  RMM-DIIS:  cpu time      1.2024: real time      1.2107
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6118: real time      1.6231

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4928767E-03  (-0.4986025E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0854225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7247
  0.7247  0.7247

  free energy =  -0.180039513845E+04  energy without entropy=  -0.180039513845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      0.8823: real time      0.8881
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2372: real time      1.2454

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.4050563E-04  (-0.6522290E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0854225 magnetization 

  free energy =  -0.180039517895E+04  energy without entropy=  -0.180039517895E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5837: real time      0.5872
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.39517895 eV

  energy  without entropy=    -1800.39517895  energy(sigma->0) =    -1800.39517895
 
 d Force = 0.6398672E-01[ 0.659E-02, 0.121E+00]  d Energy = 0.6427051E-01-0.284E-03
 d Force = 0.8543611E-01[-0.226E+00, 0.397E+00]  d Ewald  = 0.8568775E-01-0.252E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.991954    0.964250
  FORCE total and by dimension   16.701296    3.816615
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.395179  see above
  kinetic energy EKIN   =        12.223091
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.172088 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1935: real time      0.2009
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135908.61 KBytes
  max/ min on nodes  :       6979.05       4333.35

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.4464: real time      8.5142


--------------------------------------- Iteration    215(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8694: real time      2.8901
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9937: real time      3.0153

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3479369E-01  (-0.3133722E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0826706 magnetization 

  free energy =  -0.180042993214E+04  energy without entropy=  -0.180042993214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0840: real time      0.0846
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.0727: real time      1.0916
    ORTHCH:  cpu time      0.0697: real time      0.0705
       DOS:  cpu time      0.0047: real time      0.0047
    CHARGE:  cpu time      0.0655: real time      0.0658
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.5397: real time      1.5619

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2384915E-02  (-0.2451509E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0840605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6103
  0.6103

  free energy =  -0.180043231705E+04  energy without entropy=  -0.180043231705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0906: real time      0.0912
    SETDIJ:  cpu time      0.0362: real time      0.0363
    EDDIAG:  cpu time      0.2946: real time      0.2970
  RMM-DIIS:  cpu time      1.2461: real time      1.2542
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7767: real time      1.7887

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.4420765E-03  (-0.4467863E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0848369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7098
  0.7098  0.7098

  free energy =  -0.180043275913E+04  energy without entropy=  -0.180043275913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      0.8551: real time      0.8614
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2120: real time      1.2205

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.4164722E-04  (-0.6258250E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.0848369 magnetization 

  free energy =  -0.180043280077E+04  energy without entropy=  -0.180043280077E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0531: real time      0.0534
    FORLOC:  cpu time      0.0523: real time      0.0525
    FORNL :  cpu time      0.6037: real time      0.6124
    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  =     -1800.43280077 eV

  energy  without entropy=    -1800.43280077  energy(sigma->0) =    -1800.43280077
 
 d Force = 0.3736620E-01[-0.209E-01, 0.956E-01]  d Energy = 0.3762182E-01-0.256E-03
 d Force =-0.1123859E+00[-0.427E+00, 0.203E+00]  d Ewald  =-0.1120840E+00-0.302E-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     3.511502    0.967490
  FORCE total and by dimension   16.757419    3.395772
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.432801  see above
  kinetic energy EKIN   =        12.260406
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.172394 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2274: real time      0.2623
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135907.96 KBytes
  max/ min on nodes  :       6979.25       4331.45

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      8.9390: real time      9.0539


--------------------------------------- Iteration    216(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8466: real time      2.8683
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9693: real time      2.9920

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.6466400E-02  (-0.3129818E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0829622 magnetization 

  free energy =  -0.180043922553E+04  energy without entropy=  -0.180043922553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0818
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.0210: real time      1.0283
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4473: real time      1.4610

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2517426E-02  (-0.2574893E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0839624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5905
  0.5905

  free energy =  -0.180044174295E+04  energy without entropy=  -0.180044174295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2277: real time      0.2296
  RMM-DIIS:  cpu time      1.2065: real time      1.2153
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6151: real time      1.6270

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4910893E-03  (-0.4978599E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0844991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6309
  0.6309  0.6309

  free energy =  -0.180044223404E+04  energy without entropy=  -0.180044223404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.8595: real time      0.8658
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2172: real time      1.2260

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.4465993E-04  (-0.6284079E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0844991 magnetization 

  free energy =  -0.180044227870E+04  energy without entropy=  -0.180044227870E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0506: real time      0.0532
    FORNL :  cpu time      0.5809: real time      0.5845
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.44227870 eV

  energy  without entropy=    -1800.44227870  energy(sigma->0) =    -1800.44227870
 
 d Force = 0.9245650E-02[-0.492E-01, 0.677E-01]  d Energy = 0.9477928E-02-0.232E-03
 d Force =-0.3069312E+00[-0.622E+00, 0.854E-02]  d Ewald  =-0.3065824E+00-0.349E-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     3.372506    0.975083
  FORCE total and by dimension   16.888929    3.309802
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.442279  see above
  kinetic energy EKIN   =        12.269756
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.172523 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1937: real time      0.2006
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135910.73 KBytes
  max/ min on nodes  :       6978.23       4331.12

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.6051: real time      8.6826


--------------------------------------- Iteration    217(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7964: real time      2.8279
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9214: real time      2.9538

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2058994E-01  (-0.3848711E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0825235 magnetization 

  free energy =  -0.180042164410E+04  energy without entropy=  -0.180042164410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0874: real time      0.0880
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.0292: real time      1.0365
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4702: real time      1.4803

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2626505E-02  (-0.2678527E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0838151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5304
  0.5304

  free energy =  -0.180042427061E+04  energy without entropy=  -0.180042427061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2290: real time      0.2307
  RMM-DIIS:  cpu time      1.2046: real time      1.2139
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6138: real time      1.6259

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4930906E-03  (-0.5013611E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0846176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5823
  0.5823  0.5823

  free energy =  -0.180042476370E+04  energy without entropy=  -0.180042476370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      0.8683: real time      0.8747
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2281: real time      1.2368

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.4495237E-04  (-0.6538477E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0846176 magnetization 

  free energy =  -0.180042480865E+04  energy without entropy=  -0.180042480865E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5820: real time      0.5855
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.42480865 eV

  energy  without entropy=    -1800.42480865  energy(sigma->0) =    -1800.42480865
 
 d Force =-0.1779608E-01[-0.758E-01, 0.402E-01]  d Energy =-0.1747005E-01-0.326E-03
 d Force =-0.4845102E+00[-0.798E+00,-0.171E+00]  d Ewald  =-0.4841252E+00-0.385E-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     3.569055    0.986719
  FORCE total and by dimension   17.090471    3.497508
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.424809  see above
  kinetic energy EKIN   =        12.252217
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.172592 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.1849: real time      0.2518
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135910.55 KBytes
  max/ min on nodes  :       6976.52       4331.75

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.5682: real time      8.7085


--------------------------------------- Iteration    218(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6155: real time      2.6352
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7399: real time      2.7605

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) : 0.4380804E-01  (-0.4741891E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0834834 magnetization 

  free energy =  -0.180038095566E+04  energy without entropy=  -0.180038095566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0612
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0238: real time      1.0310
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4362: real time      1.4472

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2763115E-02  (-0.2809231E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0843059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4895
  0.4895

  free energy =  -0.180038371877E+04  energy without entropy=  -0.180038371877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.2512: real time      1.2602
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6585: real time      1.6700

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.4631873E-03  (-0.4676141E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0847335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6510
  0.6510  0.6510

  free energy =  -0.180038418196E+04  energy without entropy=  -0.180038418196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.8826: real time      0.8888
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2385: real time      1.2471

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.4796724E-04  (-0.6992931E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0847335 magnetization 

  free energy =  -0.180038422993E+04  energy without entropy=  -0.180038422993E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6375: real time      0.6416
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.38422993 eV

  energy  without entropy=    -1800.38422993  energy(sigma->0) =    -1800.38422993
 
 d Force =-0.4091631E-01[-0.975E-01, 0.157E-01]  d Energy =-0.4057873E-01-0.338E-03
 d Force =-0.6315876E+00[-0.940E+00,-0.323E+00]  d Ewald  =-0.6311790E+00-0.409E-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     3.734015    1.001744
  FORCE total and by dimension   17.350710    3.654358
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.384230  see above
  kinetic energy EKIN   =        12.211689
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.172541 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.012
    WAVPRE:  cpu time      0.1841: real time      0.2299
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135906.59 KBytes
  max/ min on nodes  :       6973.74       4332.38

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      8.4620: real time      8.5699


--------------------------------------- Iteration    219(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0588
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8368: real time      2.8582
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9588: real time      2.9811

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6058467E-01  (-0.2539164E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0836281 magnetization 

  free energy =  -0.180032359729E+04  energy without entropy=  -0.180032359729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.0228: real time      1.0301
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4334: real time      1.4434

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2495436E-02  (-0.2577470E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0847742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5357
  0.5357

  free energy =  -0.180032609272E+04  energy without entropy=  -0.180032609272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.2406: real time      1.2517
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6550: real time      1.6687

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4667916E-03  (-0.4761162E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0855888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  0.7577  0.7577

  free energy =  -0.180032655952E+04  energy without entropy=  -0.180032655952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      0.8550: real time      0.8613
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2131: real time      1.2219

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.3748102E-04  (-0.6388693E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0855888 magnetization 

  free energy =  -0.180032659700E+04  energy without entropy=  -0.180032659700E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5758: real time      0.5892
    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  =     -1800.32659700 eV

  energy  without entropy=    -1800.32659700  energy(sigma->0) =    -1800.32659700
 
 d Force =-0.5782437E-01[-0.113E+00,-0.291E-02]  d Energy =-0.5763293E-01-0.191E-03
 d Force =-0.7361300E+00[-0.104E+01,-0.434E+00]  d Ewald  =-0.7357046E+00-0.425E-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     3.870009    1.018786
  FORCE total and by dimension   17.645898    3.769629
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.326597  see above
  kinetic energy EKIN   =        12.154349
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.172248 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.015
    WAVPRE:  cpu time      0.1923: real time      0.2002
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135904.90 KBytes
  max/ min on nodes  :       6972.69       4331.29

    ORTHCH:  cpu time      0.2457: real time      0.2471
     LOOP+:  cpu time      8.6186: real time      8.7017


--------------------------------------- Iteration    220(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0675
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7735: real time      2.7944
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9045: real time      2.9264

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6999274E-01  (-0.3618804E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0850959 magnetization 

  free energy =  -0.180025656677E+04  energy without entropy=  -0.180025656677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0970: real time      0.0990
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2652: real time      0.2675
  RMM-DIIS:  cpu time      1.0650: real time      1.0723
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5493: real time      1.5615

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2732386E-02  (-0.2811563E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0856832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6260
  0.6260

  free energy =  -0.180025929916E+04  energy without entropy=  -0.180025929916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2362: real time      0.2377
  RMM-DIIS:  cpu time      1.1962: real time      1.2151
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6111: real time      1.6328

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4886726E-03  (-0.4943063E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0861299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  0.7948  0.7948

  free energy =  -0.180025978783E+04  energy without entropy=  -0.180025978783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2363: real time      0.2380
  RMM-DIIS:  cpu time      0.8816: real time      0.8881
    ORTHCH:  cpu time      0.0567: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2460: real time      1.2552

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.4830450E-04  (-0.7009948E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0861299 magnetization 

  free energy =  -0.180025983614E+04  energy without entropy=  -0.180025983614E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5830: real time      0.5864
    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  =     -1800.25983614 eV

  energy  without entropy=    -1800.25983614  energy(sigma->0) =    -1800.25983614
 
 d Force =-0.6690213E-01[-0.120E+00,-0.142E-01]  d Energy =-0.6676086E-01-0.141E-03
 d Force =-0.7887406E+00[-0.108E+01,-0.495E+00]  d Ewald  =-0.7883105E+00-0.430E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.213776    1.036263
  FORCE total and by dimension   17.948605    3.843077
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.259836  see above
  kinetic energy EKIN   =        12.087978
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.171858 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   314.784
 mean temperature <T/S>/<1/S>  :   314.784

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.015
    WAVPRE:  cpu time      0.1931: real time      0.2713
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135908.20 KBytes
  max/ min on nodes  :       6971.23       4329.87

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.6589: real time      8.8120


--------------------------------------- Iteration    221(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.8773: real time      2.8986
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0024: real time      3.0246

 eigenvalue-minimisations  :  2916
 total energy-change (2. order) : 0.6995925E-01  (-0.2829134E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0860300 magnetization 

  free energy =  -0.180018982859E+04  energy without entropy=  -0.180018982859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.0187: real time      1.0257
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4274: real time      1.4378

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2486057E-02  (-0.2539647E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0867274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6800
  0.6800

  free energy =  -0.180019231464E+04  energy without entropy=  -0.180019231464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      1.2065: real time      1.2152
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6149: real time      1.6264

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4612883E-03  (-0.4657963E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0872539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6984
  0.6984  0.6984

  free energy =  -0.180019277593E+04  energy without entropy=  -0.180019277593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.8449: real time      0.8507
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2053: real time      1.2134

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.4951676E-04  (-0.5909247E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0872539 magnetization 

  free energy =  -0.180019282545E+04  energy without entropy=  -0.180019282545E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5827: real time      0.5861
    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  =     -1800.19282545 eV

  energy  without entropy=    -1800.19282545  energy(sigma->0) =    -1800.19282545
 
 d Force =-0.6710635E-01[-0.117E+00,-0.168E-01]  d Energy =-0.6701069E-01-0.957E-04
 d Force =-0.7835861E+00[-0.107E+01,-0.499E+00]  d Ewald  =-0.7831620E+00-0.424E-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     4.512792    1.052551
  FORCE total and by dimension   18.230723    3.865998
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.192825  see above
  kinetic energy EKIN   =        12.021395
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.171430 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.013
    WAVPRE:  cpu time      0.1933: real time      0.2004
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135908.61 KBytes
  max/ min on nodes  :       6971.81       4327.83

    ORTHCH:  cpu time      0.2617: real time      0.2631
     LOOP+:  cpu time      8.6332: real time      8.7029


--------------------------------------- Iteration    222(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0746: real time      0.0753
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8967: real time      2.9172
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.0367: real time      3.0581

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.6123618E-01  (-0.3136224E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0879376 magnetization 

  free energy =  -0.180013153975E+04  energy without entropy=  -0.180013153975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0923: real time      0.0930
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      1.0226: real time      1.0297
    ORTHCH:  cpu time      0.0920: real time      0.0923
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4984: real time      1.5083

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2465537E-02  (-0.2510192E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0879821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6236
  0.6236

  free energy =  -0.180013400529E+04  energy without entropy=  -0.180013400529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0392: real time      0.0394
    EDDIAG:  cpu time      0.2627: real time      0.2643
  RMM-DIIS:  cpu time      1.2008: real time      1.2104
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0511
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6721: real time      1.6847

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.4395910E-03  (-0.4464241E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0880615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6058
  0.6058  0.6058

  free energy =  -0.180013444488E+04  energy without entropy=  -0.180013444488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2937: real time      0.2953
  RMM-DIIS:  cpu time      0.8681: real time      0.8752
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2899: real time      1.2995

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.4832352E-04  (-0.5870345E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0880615 magnetization 

  free energy =  -0.180013449321E+04  energy without entropy=  -0.180013449321E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5820: real time      0.5862
    FORCOR:  cpu time      0.1016: real time      0.1022
    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  =     -1800.13449321 eV

  energy  without entropy=    -1800.13449321  energy(sigma->0) =    -1800.13449321
 
 d Force =-0.5849021E-01[-0.107E+00,-0.105E-01]  d Energy =-0.5833224E-01-0.158E-03
 d Force =-0.7190825E+00[-0.996E+00,-0.442E+00]  d Ewald  =-0.7186586E+00-0.424E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.743255    1.065858
  FORCE total and by dimension   18.461198    3.949916
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.134493  see above
  kinetic energy EKIN   =        11.963361
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.171132 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.010
    WAVPRE:  cpu time      0.1947: real time      0.2290
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135914.20 KBytes
  max/ min on nodes  :       6972.54       4328.77

    ORTHCH:  cpu time      0.2487: real time      0.2503
     LOOP+:  cpu time      8.8764: real time      8.9744


--------------------------------------- Iteration    223(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0221: real time      0.0222
     EDDAV:  cpu time      2.8014: real time      2.8215
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9355: real time      2.9567

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.4457772E-01  (-0.3042771E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0878764 magnetization 

  free energy =  -0.180008986716E+04  energy without entropy=  -0.180008986716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0840
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      1.0176: real time      1.0245
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4453: real time      1.4584

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2227910E-02  (-0.2255764E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0887966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4754
  0.4754

  free energy =  -0.180009209507E+04  energy without entropy=  -0.180009209507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.1936: real time      1.2020
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6048: real time      1.6157

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.3757839E-03  (-0.3836040E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0893577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6122
  0.6122  0.6122

  free energy =  -0.180009247085E+04  energy without entropy=  -0.180009247085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.3020: real time      0.3037
  RMM-DIIS:  cpu time      0.8284: real time      0.8343
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2579: real time      1.2664

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.4108166E-04  (-0.5260907E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0893577 magnetization 

  free energy =  -0.180009251193E+04  energy without entropy=  -0.180009251193E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5823: real time      0.5858
    FORCOR:  cpu time      0.0998: real time      0.1002
    FORHAR:  cpu time      0.0502: 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  =     -1800.09251193 eV

  energy  without entropy=    -1800.09251193  energy(sigma->0) =    -1800.09251193
 
 d Force =-0.4218259E-01[-0.884E-01, 0.406E-02]  d Energy =-0.4198127E-01-0.201E-03
 d Force =-0.5985830E+00[-0.868E+00,-0.329E+00]  d Ewald  =-0.5981634E+00-0.420E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0752


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.905938    1.075179
  FORCE total and by dimension   18.622647    4.084876
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.092512  see above
  kinetic energy EKIN   =        11.921519
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.170993 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.005
    WAVPRE:  cpu time      0.1836: real time      0.2214
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135920.13 KBytes
  max/ min on nodes  :       6974.88       4329.77

    ORTHCH:  cpu time      0.2268: real time      0.2282
     LOOP+:  cpu time      8.5793: real time      8.6981


--------------------------------------- Iteration    224(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8786: real time      2.9093
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0043: real time      3.0360

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.2249816E-01  (-0.2704154E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0894646 magnetization 

  free energy =  -0.180006997269E+04  energy without entropy=  -0.180006997269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0856: real time      0.0863
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.0236: real time      1.0308
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4601: real time      1.4701

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2215389E-02  (-0.2280669E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0898972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5516
  0.5516

  free energy =  -0.180007218808E+04  energy without entropy=  -0.180007218808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.1984: real time      1.2069
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6071: real time      1.6185

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4170837E-03  (-0.4237194E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0902187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8302
  0.8302  0.8302

  free energy =  -0.180007260517E+04  energy without entropy=  -0.180007260517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8284: real time      0.8347
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1852: real time      1.1938

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) :-0.3928401E-04  (-0.5770754E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0902187 magnetization 

  free energy =  -0.180007264445E+04  energy without entropy=  -0.180007264445E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0388: real time      0.0389
    FORNL :  cpu time      0.5814: real time      0.5849
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.07264445 eV

  energy  without entropy=    -1800.07264445  energy(sigma->0) =    -1800.07264445
 
 d Force =-0.1999432E-01[-0.649E-01, 0.249E-01]  d Energy =-0.1986748E-01-0.127E-03
 d Force =-0.4297446E+00[-0.695E+00,-0.165E+00]  d Ewald  =-0.4293246E+00-0.420E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.987853    1.079427
  FORCE total and by dimension   18.696219    4.302805
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.072644  see above
  kinetic energy EKIN   =        11.901708
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.170937 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.000
    WAVPRE:  cpu time      0.1928: real time      0.2000
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135926.18 KBytes
  max/ min on nodes  :       6975.04       4330.52

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.6009: real time      8.6804


--------------------------------------- Iteration    225(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7795: real time      2.7996
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9049: real time      2.9259

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2523010E-02  (-0.2577456E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0894311 magnetization 

  free energy =  -0.180007512818E+04  energy without entropy=  -0.180007512818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0618
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      1.0638: real time      1.0710
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4733: real time      1.4839

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2387764E-02  (-0.2473970E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0908145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6922
  0.6922

  free energy =  -0.180007751594E+04  energy without entropy=  -0.180007751594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.2085: real time      1.2176
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6182: real time      1.6301

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5479669E-03  (-0.5517079E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0917605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8218
  0.8218  0.8218

  free energy =  -0.180007806391E+04  energy without entropy=  -0.180007806391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2845: real time      0.2862
  RMM-DIIS:  cpu time      0.8598: real time      0.8656
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2721: real time      1.2803

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.4760248E-04  (-0.6296100E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0917605 magnetization 

  free energy =  -0.180007811151E+04  energy without entropy=  -0.180007811151E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5809: real time      0.5844
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0807: real time      0.0840
    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  =     -1800.07811151 eV

  energy  without entropy=    -1800.07811151  energy(sigma->0) =    -1800.07811151
 
 d Force = 0.5335143E-02[-0.392E-01, 0.499E-01]  d Energy = 0.5467059E-02-0.132E-03
 d Force =-0.2243991E+00[-0.487E+00, 0.386E-01]  d Ewald  =-0.2239639E+00-0.435E-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     5.075000    1.078345
  FORCE total and by dimension   18.677479    4.702939
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.078112  see above
  kinetic energy EKIN   =        11.907048
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.171063 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.995
    WAVPRE:  cpu time      0.1828: real time      0.2185
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135926.26 KBytes
  max/ min on nodes  :       6975.20       4328.69

    ORTHCH:  cpu time      0.2264: real time      0.2277
     LOOP+:  cpu time      8.6353: real time      8.7383


--------------------------------------- Iteration    226(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.9089: real time      2.9294
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0334: real time      3.0548

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.2793194E-01  (-0.3320551E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0918136 magnetization 

  free energy =  -0.180010599585E+04  energy without entropy=  -0.180010599585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.0729: real time      1.0811
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0535: real time      0.0541
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4890: real time      1.5001

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2277879E-02  (-0.2315851E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0922877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7157
  0.7157

  free energy =  -0.180010827372E+04  energy without entropy=  -0.180010827372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.2171: real time      1.2259
    ORTHCH:  cpu time      0.0578: real time      0.0582
       DOS:  cpu time      0.0007: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6307: real time      1.6422

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4725090E-03  (-0.4734873E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0925735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6602
  0.6602  0.6602

  free energy =  -0.180010874623E+04  energy without entropy=  -0.180010874623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      0.8477: real time      0.8535
    ORTHCH:  cpu time      0.0869: real time      0.0873
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2365: real time      1.2447

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.4979998E-04  (-0.5670105E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0925735 magnetization 

  free energy =  -0.180010879603E+04  energy without entropy=  -0.180010879603E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5831: real time      0.5865
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.10879603 eV

  energy  without entropy=    -1800.10879603  energy(sigma->0) =    -1800.10879603
 
 d Force = 0.3051158E-01[-0.146E-01, 0.756E-01]  d Energy = 0.3068452E-01-0.173E-03
 d Force = 0.2567900E-02[-0.261E+00, 0.267E+00]  d Ewald  = 0.3016670E-02-0.449E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.323760    1.071738
  FORCE total and by dimension   18.563054    4.952395
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.108796  see above
  kinetic energy EKIN   =        11.937387
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.171409 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.1929: real time      0.2002
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135923.62 KBytes
  max/ min on nodes  :       6974.46       4326.69

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.7328: real time      8.8022


--------------------------------------- Iteration    227(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.9684: real time      2.9890
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0912: real time      3.1128

 eigenvalue-minimisations  :  2916
 total energy-change (2. order) :-0.5042362E-01  (-0.3499676E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0927636 magnetization 

  free energy =  -0.180015916986E+04  energy without entropy=  -0.180015916986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0811
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      1.0148: real time      1.0321
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4427: real time      1.4636

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2066648E-02  (-0.2098354E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0936681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5744
  0.5744

  free energy =  -0.180016123651E+04  energy without entropy=  -0.180016123651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      1.2057: real time      1.2141
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6143: real time      1.6254

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3925341E-03  (-0.3972945E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0943538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4995
  0.4995  0.4995

  free energy =  -0.180016162904E+04  energy without entropy=  -0.180016162904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2303
  RMM-DIIS:  cpu time      0.8279: real time      0.8336
    ORTHCH:  cpu time      0.0566: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1847: real time      1.1932

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.4386171E-04  (-0.5060462E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0943538 magnetization 

  free energy =  -0.180016167290E+04  energy without entropy=  -0.180016167290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5804: real time      0.5837
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.16167290 eV

  energy  without entropy=    -1800.16167290  energy(sigma->0) =    -1800.16167290
 
 d Force = 0.5261647E-01[ 0.635E-02, 0.989E-01]  d Energy = 0.5287687E-01-0.260E-03
 d Force = 0.2343528E+00[-0.337E-01, 0.502E+00]  d Ewald  = 0.2348113E+00-0.458E-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     5.413783    1.060439
  FORCE total and by dimension   18.367346    5.044387
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.161673  see above
  kinetic energy EKIN   =        11.989679
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.171993 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1899: real time      0.1974
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135928.33 KBytes
  max/ min on nodes  :       6974.17       4326.06

    ORTHCH:  cpu time      0.2213: real time      0.2226
     LOOP+:  cpu time      8.6700: real time      8.7635


--------------------------------------- Iteration    228(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8209: real time      2.8416
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9451: real time      2.9668

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.6693444E-01  (-0.2479777E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0950923 magnetization 

  free energy =  -0.180022856349E+04  energy without entropy=  -0.180022856348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.0207: real time      1.0277
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4287: real time      1.4388

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1955798E-02  (-0.1975580E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0954596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2862
  0.2862

  free energy =  -0.180023051928E+04  energy without entropy=  -0.180023051928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      1.2004: real time      1.2090
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6092: real time      1.6205

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3858022E-03  (-0.3887095E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0957389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3997
  0.3997  0.3997

  free energy =  -0.180023090509E+04  energy without entropy=  -0.180023090508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      0.8116: real time      0.8177
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.1740: real time      1.1824

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.4009043E-04  (-0.4818115E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0957389 magnetization 

  free energy =  -0.180023094518E+04  energy without entropy=  -0.180023094517E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0679: real time      0.0682
    FORLOC:  cpu time      0.0595: real time      0.0597
    FORNL :  cpu time      0.5993: real time      0.6027
    FORCOR:  cpu time      0.1020: 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  =     -1800.23094518 eV

  energy  without entropy=    -1800.23094517  energy(sigma->0) =    -1800.23094517
 
 d Force = 0.6895644E-01[ 0.207E-01, 0.117E+00]  d Energy = 0.6927227E-01-0.316E-03
 d Force = 0.4545390E+00[ 0.180E+00, 0.729E+00]  d Ewald  = 0.4550006E+00-0.462E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.347404    1.045923
  FORCE total and by dimension   18.115919    4.983930
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.230945  see above
  kinetic energy EKIN   =        12.058215
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.172730 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.986
    WAVPRE:  cpu time      0.1915: real time      0.1994
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135928.31 KBytes
  max/ min on nodes  :       6974.61       4327.38

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.5578: real time      8.6263


--------------------------------------- Iteration    229(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8558: real time      2.8759
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9803: real time      3.0013

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.7587907E-01  (-0.2689337E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0956507 magnetization 

  free energy =  -0.180030678416E+04  energy without entropy=  -0.180030678414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0812
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2960: real time      0.2978
  RMM-DIIS:  cpu time      1.0196: real time      1.0264
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5173: real time      1.5269

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2029542E-02  (-0.2075004E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0967980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2912
  0.2912

  free energy =  -0.180030881370E+04  energy without entropy=  -0.180030881368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.2156: real time      1.2241
    ORTHCH:  cpu time      0.0756: real time      0.0760
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0831: real time      0.0835
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6781: real time      1.6892

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4099859E-03  (-0.4129886E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0976407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7231
  0.7231  0.7231

  free energy =  -0.180030922368E+04  energy without entropy=  -0.180030922367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2299: real time      0.2323
  RMM-DIIS:  cpu time      0.8413: real time      0.8472
    ORTHCH:  cpu time      0.0893: real time      0.0903
       DOS:  cpu time      0.0083: real time      0.0083
    --------------------------------------------
      LOOP:  cpu time      1.2392: real time      1.2489

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.3389987E-04  (-0.5430295E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0976407 magnetization 

  free energy =  -0.180030925758E+04  energy without entropy=  -0.180030925757E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0625: real time      0.0628
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5894: real time      0.5993
    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  =     -1800.30925758 eV

  energy  without entropy=    -1800.30925757  energy(sigma->0) =    -1800.30925758
 
 d Force = 0.7790491E-01[ 0.276E-01, 0.128E+00]  d Energy = 0.7831241E-01-0.408E-03
 d Force = 0.6484214E+00[ 0.365E+00, 0.932E+00]  d Ewald  = 0.6488813E+00-0.460E-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     5.137535    1.029971
  FORCE total and by dimension   17.839617    4.784164
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.309258  see above
  kinetic energy EKIN   =        12.135665
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.173593 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.986
    WAVPRE:  cpu time      0.1846: real time      0.2221
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135920.41 KBytes
  max/ min on nodes  :       6972.05       4325.26

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.7704: real time      8.8765


--------------------------------------- Iteration    230(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7934: real time      2.8131
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9171: real time      2.9377

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.7694734E-01  (-0.3173770E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0968036 magnetization 

  free energy =  -0.180038617103E+04  energy without entropy=  -0.180038617095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0892: real time      0.0931
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.0209: real time      1.0277
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4597: real time      1.4724

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2028763E-02  (-0.2301439E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0982484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  0.7841

  free energy =  -0.180038819979E+04  energy without entropy=  -0.180038819970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2315
  RMM-DIIS:  cpu time      1.2532: real time      1.2624
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6624: real time      1.6745

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4319045E-03  (-0.4377416E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0995671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1091
  1.1091  1.1091

  free energy =  -0.180038863170E+04  energy without entropy=  -0.180038863160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      0.8701: real time      0.8769
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2262: real time      1.2352

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.3867313E-04  (-0.6566985E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0995671 magnetization 

  free energy =  -0.180038867037E+04  energy without entropy=  -0.180038867029E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5811: real time      0.5944
    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  =     -1800.38867037 eV

  energy  without entropy=    -1800.38867029  energy(sigma->0) =    -1800.38867033
 
 d Force = 0.7918786E-01[ 0.269E-01, 0.131E+00]  d Energy = 0.7941279E-01-0.225E-03
 d Force = 0.8041150E+00[ 0.511E+00, 0.110E+01]  d Ewald  = 0.8045669E+00-0.452E-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     4.809815    1.014527
  FORCE total and by dimension   17.572126    4.473670
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.388670  see above
  kinetic energy EKIN   =        12.214433
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.174237 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   310.617
 mean temperature <T/S>/<1/S>  :   310.617

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1947: real time      0.2094
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135927.84 KBytes
  max/ min on nodes  :       6972.66       4323.95

    ORTHCH:  cpu time      0.2272: real time      0.2286
     LOOP+:  cpu time      8.6130: real time      8.7019


--------------------------------------- Iteration    231(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0620
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.0191: real time      3.0404
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1449: real time      3.1673

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) :-0.7062830E-01  (-0.3062491E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1008210 magnetization 

  free energy =  -0.180045925999E+04  energy without entropy=  -0.180045925937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0832: real time      0.0837
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.0197: real time      1.0266
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4530: real time      1.4626

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2225803E-02  (-0.2350531E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1019822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9652
  0.9652

  free energy =  -0.180046148579E+04  energy without entropy=  -0.180046148514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.2086: real time      1.2168
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6199: real time      1.6308

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4494366E-03  (-0.4459132E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1025108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9594
  0.9594  0.9594

  free energy =  -0.180046193523E+04  energy without entropy=  -0.180046193460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.8469: real time      0.8527
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2034: real time      1.2115

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.4930668E-04  (-0.5931097E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1025108 magnetization 

  free energy =  -0.180046198454E+04  energy without entropy=  -0.180046198392E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5832: real time      0.5864
    FORCOR:  cpu time      0.1006: real time      0.1011
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.46198454 eV

  energy  without entropy=    -1800.46198392  energy(sigma->0) =    -1800.46198423
 
 d Force = 0.7322391E-01[ 0.190E-01, 0.127E+00]  d Energy = 0.7331417E-01-0.903E-04
 d Force = 0.9134327E+00[ 0.611E+00, 0.122E+01]  d Ewald  = 0.9138714E+00-0.439E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0806


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.392618    1.001274
  FORCE total and by dimension   17.342574    4.081058
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0468

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.461985  see above
  kinetic energy EKIN   =        12.287331
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.174654 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1837: real time      0.2158
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135926.49 KBytes
  max/ min on nodes  :       6971.73       4323.59

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.7549: real time      8.9006


--------------------------------------- Iteration    232(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8155: real time      2.8359
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9392: real time      2.9607

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5862085E-01  (-0.3566000E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1053095 magnetization 

  free energy =  -0.180052055608E+04  energy without entropy=  -0.180052055150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0614
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.0197: real time      1.0269
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4435

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2489444E-02  (-0.2534493E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1051492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7149
  0.7149

  free energy =  -0.180052304553E+04  energy without entropy=  -0.180052304136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      1.2399: real time      1.2488
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6486: real time      1.6603

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5053712E-03  (-0.5071825E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1053716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5538
  0.5538  0.5538

  free energy =  -0.180052355090E+04  energy without entropy=  -0.180052354678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      0.9193: real time      0.9258
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2775: real time      1.2866

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.5759111E-04  (-0.6198869E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1053716 magnetization 

  free energy =  -0.180052360849E+04  energy without entropy=  -0.180052360438E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5834: real time      0.5869
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0496: 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  =     -1800.52360849 eV

  energy  without entropy=    -1800.52360438  energy(sigma->0) =    -1800.52360643
 
 d Force = 0.6144792E-01[ 0.598E-02, 0.117E+00]  d Energy = 0.6162395E-01-0.176E-03
 d Force = 0.9721085E+00[ 0.660E+00, 0.128E+01]  d Ewald  = 0.9725477E+00-0.439E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.913624    0.991124
  FORCE total and by dimension   17.166765    3.631384
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.523608  see above
  kinetic energy EKIN   =        12.348569
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.175040 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1828: real time      0.2434
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135921.14 KBytes
  max/ min on nodes  :       6972.77       4322.20

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.6337: real time      8.7587


--------------------------------------- Iteration    233(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0831: real time      0.0837
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time      2.7035: real time      2.7327
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0526: real time      0.0530
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8539: real time      2.8841

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.4305679E-01  (-0.4278670E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1082255 magnetization 

  free energy =  -0.180056660769E+04  energy without entropy=  -0.180056658336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2305: real time      0.2343
  RMM-DIIS:  cpu time      1.0197: real time      1.0277
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4314: real time      1.4443

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2671027E-02  (-0.2714316E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1088217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3710
  0.3710

  free energy =  -0.180056927872E+04  energy without entropy=  -0.180056925356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.1995: real time      1.2085
    ORTHCH:  cpu time      0.0801: real time      0.0805
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0747: real time      0.0750
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.6597: real time      1.6716

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5370810E-03  (-0.5387841E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1093969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6006
  0.6006  0.6006

  free energy =  -0.180056981580E+04  energy without entropy=  -0.180056979106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      0.8882: real time      0.8945
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2475: real time      1.2563

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.4759521E-04  (-0.6836143E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1093969 magnetization 

  free energy =  -0.180056986339E+04  energy without entropy=  -0.180056983952E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5841: real time      0.5875
    FORCOR:  cpu time      0.1006: real time      0.1012
    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  =     -1800.56986339 eV

  energy  without entropy=    -1800.56983952  energy(sigma->0) =    -1800.56985145
 
 d Force = 0.4594869E-01[-0.103E-01, 0.102E+00]  d Energy = 0.4625491E-01-0.306E-03
 d Force = 0.9780838E+00[ 0.658E+00, 0.130E+01]  d Ewald  = 0.9785434E+00-0.460E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: 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     4.044294    0.983922
  FORCE total and by dimension   17.042034    3.152138
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.569863  see above
  kinetic energy EKIN   =        12.394413
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.175451 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1830: real time      0.2151
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135927.11 KBytes
  max/ min on nodes  :       6970.89       4322.36

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      8.5296: real time      8.6544


--------------------------------------- Iteration    234(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7313: real time      2.7515
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8558: real time      2.8769

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.2554978E-01  (-0.4098997E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1128797 magnetization 

  free energy =  -0.180059536558E+04  energy without entropy=  -0.180059525188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0868: real time      0.0980
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.0220: real time      1.0292
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4577: real time      1.4784

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2666525E-02  (-0.2841826E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1127673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5698
  0.5698

  free energy =  -0.180059803211E+04  energy without entropy=  -0.180059792006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2258: real time      0.2276
  RMM-DIIS:  cpu time      1.1993: real time      1.2080
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6079: real time      1.6196

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5244912E-03  (-0.5170522E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1131964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0615
  1.0615  1.0615

  free energy =  -0.180059855660E+04  energy without entropy=  -0.180059844515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      0.9465: real time      0.9532
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3016: real time      1.3105

 eigenvalue-minimisations  :  1340
 total energy-change (2. order) :-0.5757760E-04  (-0.8100475E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1131964 magnetization 

  free energy =  -0.180059861418E+04  energy without entropy=  -0.180059850669E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5828: real time      0.5862
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.59861418 eV

  energy  without entropy=    -1800.59850669  energy(sigma->0) =    -1800.59856043
 
 d Force = 0.2849396E-01[-0.281E-01, 0.851E-01]  d Energy = 0.2875078E-01-0.257E-03
 d Force = 0.9313711E+00[ 0.603E+00, 0.126E+01]  d Ewald  = 0.9318799E+00-0.509E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.207419    0.978716
  FORCE total and by dimension   16.951865    3.217036
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.598614  see above
  kinetic energy EKIN   =        12.422874
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.175740 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1927: real time      0.1996
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135929.87 KBytes
  max/ min on nodes  :       6971.81       4322.58

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      8.5685: real time      8.6481


--------------------------------------- Iteration    235(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7937: real time      2.8143
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9184: real time      2.9399

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.6962057E-02  (-0.2766877E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1176946 magnetization 

  free energy =  -0.180060551865E+04  energy without entropy=  -0.180060511717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0169: real time      1.0237
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4277: real time      1.4380

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2439395E-02  (-0.2751696E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1180693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8748
  0.8748

  free energy =  -0.180060795805E+04  energy without entropy=  -0.180060756320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.2125: real time      1.2213
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6223: real time      1.6337

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.5252565E-03  (-0.5259795E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1186076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9552
  0.9552  0.9552

  free energy =  -0.180060848331E+04  energy without entropy=  -0.180060809539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0730: real time      0.0738
    SETDIJ:  cpu time      0.0183: real time      0.0184
    EDDIAG:  cpu time      0.2648: real time      0.2663
  RMM-DIIS:  cpu time      0.9182: real time      0.9248
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3317: real time      1.3408

 eigenvalue-minimisations  :  1269
 total energy-change (2. order) :-0.3980109E-04  (-0.6889689E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1186076 magnetization 

  free energy =  -0.180060852311E+04  energy without entropy=  -0.180060814177E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5842: real time      0.5875
    FORCOR:  cpu time      0.1007: real time      0.1012
    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  =     -1800.60852311 eV

  energy  without entropy=    -1800.60814177  energy(sigma->0) =    -1800.60833244
 
 d Force = 0.9672675E-02[-0.477E-01, 0.670E-01]  d Energy = 0.9908932E-02-0.236E-03
 d Force = 0.8328461E+00[ 0.498E+00, 0.117E+01]  d Ewald  = 0.8334360E+00-0.590E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0735: 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     4.264275    0.974577
  FORCE total and by dimension   16.880173    3.380318
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.608523  see above
  kinetic energy EKIN   =        12.432561
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.175962 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1842: real time      0.2111
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135943.73 KBytes
  max/ min on nodes  :       6972.27       4322.28

    ORTHCH:  cpu time      0.2638: real time      0.2652
     LOOP+:  cpu time      8.6741: real time      8.7660


--------------------------------------- Iteration    236(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0639: real time      0.0644
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7043: real time      2.7240
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8329: real time      2.8534

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.1371570E-01  (-0.3472312E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1251633 magnetization 

  free energy =  -0.180059476760E+04  energy without entropy=  -0.180059366705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0821: real time      0.0827
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      1.0646: real time      1.0716
    ORTHCH:  cpu time      0.0641: real time      0.0644
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5038: real time      1.5136

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2657987E-02  (-0.2733696E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1235128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  0.7992

  free energy =  -0.180059742559E+04  energy without entropy=  -0.180059648070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1013: real time      0.1020
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2407: real time      0.2448
  RMM-DIIS:  cpu time      1.2580: real time      1.2669
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0624: real time      0.0627
    MIXING:  cpu time      0.0076: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time      1.7382: real time      1.7526

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5065141E-03  (-0.5110700E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1237737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7185
  0.7185  0.7185

  free energy =  -0.180059793210E+04  energy without entropy=  -0.180059689984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0866
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      0.8881: real time      0.8945
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2694: real time      1.2796

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.6480466E-04  (-0.6870684E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1237737 magnetization 

  free energy =  -0.180059799691E+04  energy without entropy=  -0.180059701910E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0529: real time      0.0532
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5826: real time      0.5859
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.59799691 eV

  energy  without entropy=    -1800.59701910  energy(sigma->0) =    -1800.59750800
 
 d Force =-0.1100591E-01[-0.696E-01, 0.476E-01]  d Energy =-0.1052620E-01-0.480E-03
 d Force = 0.6845480E+00[ 0.345E+00, 0.102E+01]  d Ewald  = 0.6852328E+00-0.685E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.189527    0.970682
  FORCE total and by dimension   16.812705    3.415415
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.597997  see above
  kinetic energy EKIN   =        12.421594
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.176403 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1927: real time      0.1997
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135946.95 KBytes
  max/ min on nodes  :       6972.44       4321.81

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.6909: real time      8.7628


--------------------------------------- Iteration    237(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6538: real time      2.6733
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.7789: real time      2.7991

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.3675510E-01  (-0.3924645E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1303679 magnetization 

  free energy =  -0.180056117701E+04  energy without entropy=  -0.180055894418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0822
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.0953: real time      1.1039
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0492: real time      0.0495
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5223: real time      1.5368

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2722297E-02  (-0.2809362E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1287355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5987
  0.5987

  free energy =  -0.180056389930E+04  energy without entropy=  -0.180056202717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.1866: real time      1.1951
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5976: real time      1.6087

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.4626047E-03  (-0.4708766E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1305593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4705
  0.4705  0.4705

  free energy =  -0.180056436191E+04  energy without entropy=  -0.180056223561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.8794: real time      0.8956
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2377: real time      1.2563

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.5897089E-04  (-0.6802340E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1305593 magnetization 

  free energy =  -0.180056442088E+04  energy without entropy=  -0.180056241752E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5825: real time      0.5858
    FORCOR:  cpu time      0.1017: real time      0.1020
    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  =     -1800.56442088 eV

  energy  without entropy=    -1800.56241752  energy(sigma->0) =    -1800.56341920
 
 d Force =-0.3431667E-01[-0.946E-01, 0.260E-01]  d Energy =-0.3357603E-01-0.741E-03
 d Force = 0.4900093E+00[ 0.146E+00, 0.834E+00]  d Ewald  = 0.4907831E+00-0.774E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: 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     3.976619    0.967014
  FORCE total and by dimension   16.749177    3.324108
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.564421  see above
  kinetic energy EKIN   =        12.387346
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.177075 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1838: real time      0.2317
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135939.32 KBytes
  max/ min on nodes  :       6973.86       4321.54

    ORTHCH:  cpu time      0.2274: real time      0.2288
     LOOP+:  cpu time      8.4771: real time      8.6010


--------------------------------------- Iteration    238(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7676: real time      2.7879
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8915: real time      2.9127

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6379791E-01  (-0.3336316E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1360301 magnetization 

  free energy =  -0.180050056400E+04  energy without entropy=  -0.180049728350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1074: real time      0.1081
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.0216: real time      1.0287
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4801: real time      1.4899

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2822151E-02  (-0.2843948E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1382110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3138
  0.3138

  free energy =  -0.180050338615E+04  energy without entropy=  -0.180049952833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2330
  RMM-DIIS:  cpu time      1.2100: real time      1.2186
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6198: real time      1.6330

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4920567E-03  (-0.5102692E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1360120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2983
  0.2983  0.2983

  free energy =  -0.180050387821E+04  energy without entropy=  -0.180050043170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8559: real time      0.8627
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2127: real time      1.2218

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.6125931E-04  (-0.6216526E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1360120 magnetization 

  free energy =  -0.180050393946E+04  energy without entropy=  -0.180050035223E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5833: real time      0.5867
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0512: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.50393946 eV

  energy  without entropy=    -1800.50035223  energy(sigma->0) =    -1800.50214585
 
 d Force =-0.6137651E-01[-0.124E+00, 0.148E-02]  d Energy =-0.6048141E-01-0.895E-03
 d Force = 0.2561355E+00[-0.903E-01, 0.603E+00]  d Ewald  = 0.2569803E+00-0.845E-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     3.633486    0.964760
  FORCE total and by dimension   16.710131    3.116266
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.503939  see above
  kinetic energy EKIN   =        12.326108
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.177831 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1920: real time      0.1990
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135931.16 KBytes
  max/ min on nodes  :       6975.08       4319.66

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.5510: real time      8.6214


--------------------------------------- Iteration    239(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8294: real time      2.8492
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9530: real time      2.9737

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.9483683E-01  (-0.3420944E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1421117 magnetization 

  free energy =  -0.180040904138E+04  energy without entropy=  -0.180040402008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0619
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.0640: real time      1.0716
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4753: real time      1.4865

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2836270E-02  (-0.2930352E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1441858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1787
  0.1787

  free energy =  -0.180041187765E+04  energy without entropy=  -0.180040644954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      1.2019: real time      1.2103
    ORTHCH:  cpu time      0.0985: real time      0.0990
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0555: real time      0.0559
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6585: real time      1.6698

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) :-0.5046375E-03  (-0.5112750E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1435223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4300
  0.4300  0.4300

  free energy =  -0.180041238229E+04  energy without entropy=  -0.180040720984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      0.8894: real time      0.8958
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2458: real time      1.2546

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.6145619E-04  (-0.6915163E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1435223 magnetization 

  free energy =  -0.180041244374E+04  energy without entropy=  -0.180040670622E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6029: real time      0.6063
    FORCOR:  cpu time      0.1045: real time      0.1051
    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  =     -1800.41244374 eV

  energy  without entropy=    -1800.40670622  energy(sigma->0) =    -1800.40957498
 
 d Force =-0.9247537E-01[-0.158E+00,-0.271E-01]  d Energy =-0.9149572E-01-0.980E-03
 d Force =-0.5800810E-02[-0.351E+00, 0.340E+00]  d Ewald  =-0.4941028E-02-0.860E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.383059    0.966213
  FORCE total and by dimension   16.735303    3.226572
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.412444  see above
  kinetic energy EKIN   =        12.233925
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.178519 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1843: real time      0.2121
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135931.90 KBytes
  max/ min on nodes  :       6975.80       4318.36

    ORTHCH:  cpu time      0.2238: real time      0.2250
     LOOP+:  cpu time      8.6919: real time      8.7819


--------------------------------------- Iteration    240(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7854: real time      2.8097
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9083: real time      2.9334

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1286967E+00  (-0.3316813E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1503884 magnetization 

  free energy =  -0.180028368563E+04  energy without entropy=  -0.180027681450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2339: real time      0.2353
  RMM-DIIS:  cpu time      1.0224: real time      1.0292
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4376: real time      1.4470

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2705235E-02  (-0.2880057E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1519594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4016
  0.4016

  free energy =  -0.180028639086E+04  energy without entropy=  -0.180027890842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2293: real time      0.2311
  RMM-DIIS:  cpu time      1.2303: real time      1.2389
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6391: real time      1.6506

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5117661E-03  (-0.5312240E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1474604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4088
  0.4088  0.4088

  free energy =  -0.180028690263E+04  energy without entropy=  -0.180028037055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      0.8890: real time      0.8952
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2483: real time      1.2566

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.5519352E-04  (-0.6786926E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1474604 magnetization 

  free energy =  -0.180028695782E+04  energy without entropy=  -0.180027931643E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5844: real time      0.5877
    FORCOR:  cpu time      0.1158: real time      0.1187
    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  =     -1800.28695782 eV

  energy  without entropy=    -1800.27931643  energy(sigma->0) =    -1800.28313712
 
 d Force =-0.1262343E+00[-0.194E+00,-0.584E-01]  d Energy =-0.1254859E+00-0.748E-03
 d Force =-0.2787671E+00[-0.620E+00, 0.621E-01]  d Ewald  =-0.2779484E+00-0.819E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.366866    0.975173
  FORCE total and by dimension   16.890489    4.302391
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.286958  see above
  kinetic energy EKIN   =        12.108241
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.178717 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   319.188
 mean temperature <T/S>/<1/S>  :   319.188

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.007
    WAVPRE:  cpu time      0.2318: real time      0.2442
    FEWALD:  cpu time      0.0127: real time      0.0127

 real space projection operators:
  total allocation   :     135932.56 KBytes
  max/ min on nodes  :       6976.88       4317.40

    ORTHCH:  cpu time      0.2670: real time      0.2684
     LOOP+:  cpu time      8.6836: real time      8.7638


--------------------------------------- Iteration    241(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7428: real time      2.7731
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8662: real time      2.8975

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1621031E+00  (-0.3764002E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1578276 magnetization 

  free energy =  -0.180012479948E+04  energy without entropy=  -0.180011577766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0848
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0219: real time      1.0297
    ORTHCH:  cpu time      0.0551: real time      0.0555
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4538: real time      1.4656

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2648237E-02  (-0.2942666E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1580533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8866
  0.8866

  free energy =  -0.180012744772E+04  energy without entropy=  -0.180011831005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      1.1864: real time      1.1951
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5966: real time      1.6083

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.4812217E-03  (-0.4868348E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1549652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7053
  0.7053  0.7053

  free energy =  -0.180012792894E+04  energy without entropy=  -0.180011945338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2292: real time      0.2313
  RMM-DIIS:  cpu time      0.9037: real time      0.9103
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2614: real time      1.2709

 eigenvalue-minimisations  :  1299
 total energy-change (2. order) :-0.6596184E-04  (-0.7244518E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1549652 magnetization 

  free energy =  -0.180012799490E+04  energy without entropy=  -0.180011815286E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5839: real time      0.5872
    FORCOR:  cpu time      0.1014: 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  =     -1800.12799490 eV

  energy  without entropy=    -1800.11815286  energy(sigma->0) =    -1800.12307388
 
 d Force =-0.1595397E+00[-0.229E+00,-0.902E-01]  d Energy =-0.1589629E+00-0.577E-03
 d Force =-0.5410726E+00[-0.872E+00,-0.210E+00]  d Ewald  =-0.5403727E+00-0.700E-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     5.527341    0.994505
  FORCE total and by dimension   17.225335    5.503244
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.127995  see above
  kinetic energy EKIN   =        11.949609
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.178386 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.017
    WAVPRE:  cpu time      0.1924: real time      0.1999
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135934.01 KBytes
  max/ min on nodes  :       6980.47       4318.12

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.5244: real time      8.6066


--------------------------------------- Iteration    242(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8296: real time      2.8495
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0502
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9532: real time      2.9741

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.1891510E+00  (-0.3136793E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1639025 magnetization 

  free energy =  -0.179993877789E+04  energy without entropy=  -0.179992808252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.0230: real time      1.0301
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4351: real time      1.4456

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2670826E-02  (-0.2623498E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1724083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5880
  0.5880

  free energy =  -0.179994144872E+04  energy without entropy=  -0.179992826765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2301
  RMM-DIIS:  cpu time      1.2530: real time      1.2614
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6625: real time      1.6737

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.8718927E-03  (-0.5014404E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1474923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5032
  0.8433  0.1632

  free energy =  -0.179994232061E+04  energy without entropy=  -0.179993495393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2322: real time      0.2336
  RMM-DIIS:  cpu time      0.9306: real time      0.9372
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.3442: real time      1.3533

 eigenvalue-minimisations  :  1331
 total energy-change (2. order) : 0.6088797E-03  (-0.8690709E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1617700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  1.1164  1.1164  0.1690

  free energy =  -0.179994171173E+04  energy without entropy=  -0.179993077632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.7968: real time      0.8027
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1539: real time      1.1621

 eigenvalue-minimisations  :  1038
 total energy-change (2. order) :-0.3348057E-04  (-0.4070656E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1617700 magnetization 

  free energy =  -0.179994174521E+04  energy without entropy=  -0.179993020345E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0506
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5792: real time      0.5881
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.94174521 eV

  energy  without entropy=    -1799.93020345  energy(sigma->0) =    -1799.93597433
 
 d Force =-0.1867467E+00[-0.256E+00,-0.118E+00]  d Energy =-0.1862497E+00-0.497E-03
 d Force =-0.7671711E+00[-0.108E+01,-0.451E+00]  d Ewald  =-0.7666420E+00-0.529E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.794550    1.026380
  FORCE total and by dimension   17.777425    6.786603
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.941745  see above
  kinetic energy EKIN   =        11.764190
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.177555 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.020 BETA=-1.029
    WAVPRE:  cpu time      0.1825: real time      0.2290
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135934.74 KBytes
  max/ min on nodes  :       6980.57       4317.82

    ORTHCH:  cpu time      0.2604: real time      0.2618
     LOOP+:  cpu time      9.9153: real time     10.0377


--------------------------------------- Iteration    243(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0888
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8228: real time      2.8449
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9754: real time      2.9986

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.2024344E+00  (-0.3459899E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1693886 magnetization 

  free energy =  -0.179973927731E+04  energy without entropy=  -0.179972620119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0821: real time      0.0827
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.0775: real time      1.0866
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5091: real time      1.5208

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2656777E-02  (-0.2800085E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1743732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5251
  0.5251

  free energy =  -0.179974193408E+04  energy without entropy=  -0.179972756254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.1746: real time      1.1839
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5846: real time      1.5965

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.6633548E-03  (-0.4803572E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1584551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3538
  0.5630  0.1446

  free energy =  -0.179974259744E+04  energy without entropy=  -0.179973210180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      0.9247: real time      0.9312
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.3355: real time      1.3446

 eigenvalue-minimisations  :  1305
 total energy-change (2. order) : 0.2374749E-03  (-0.8258191E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1692468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6266
  0.8671  0.8671  0.1457

  free energy =  -0.179974235996E+04  energy without entropy=  -0.179972917029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2290: real time      0.2307
  RMM-DIIS:  cpu time      0.7274: real time      0.7326
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0844: real time      1.0922

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.1871459E-04  (-0.3220613E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1692468 magnetization 

  free energy =  -0.179974234125E+04  energy without entropy=  -0.179972903875E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5829: real time      0.5863
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.74234125 eV

  energy  without entropy=    -1799.72903875  energy(sigma->0) =    -1799.73569000
 
 d Force =-0.1999634E+00[-0.266E+00,-0.134E+00]  d Energy =-0.1994040E+00-0.559E-03
 d Force =-0.9325919E+00[-0.123E+01,-0.636E+00]  d Ewald  =-0.9322641E+00-0.328E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.072184    1.068699
  FORCE total and by dimension   18.510406    8.069342
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.742341  see above
  kinetic energy EKIN   =        11.565916
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.176425 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.029 BETA=-1.038
    WAVPRE:  cpu time      0.1888: real time      0.1981
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135934.46 KBytes
  max/ min on nodes  :       6981.03       4320.31

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      9.8280: real time      9.9110


--------------------------------------- Iteration    244(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.6890: real time      2.7089
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8131: real time      2.8340

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.1935525E+00  (-0.2896127E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1764219 magnetization 

  free energy =  -0.179954880745E+04  energy without entropy=  -0.179953347510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0803: real time      0.0808
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2307: real time      0.2325
  RMM-DIIS:  cpu time      1.0194: real time      1.0369
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4541: real time      1.4746

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1941212E-02  (-0.2107976E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1747169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5153
  0.5153

  free energy =  -0.179955074866E+04  energy without entropy=  -0.179953550862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.7190: real time      1.7360
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.1283: real time      2.1479

 eigenvalue-minimisations  :  1765
 total energy-change (2. order) :-0.3588298E-03  (-0.3724103E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1746716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9685
  0.9685  0.9685

  free energy =  -0.179955110749E+04  energy without entropy=  -0.179953567143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2252: real time      0.2266
  RMM-DIIS:  cpu time      0.8547: real time      0.8609
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2602: real time      1.2689

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.1192759E-03  (-0.5797199E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1674608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7967
  1.1308  1.1308  0.1286

  free energy =  -0.179955122676E+04  energy without entropy=  -0.179953763336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.6823: real time      0.6871
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0426: real time      1.0496

 eigenvalue-minimisations  :   943
 total energy-change (2. order) : 0.8635753E-04  (-0.1694370E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1674608 magnetization 

  free energy =  -0.179955114041E+04  energy without entropy=  -0.179953580428E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0486: real time      0.0488
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5818: real time      0.5852
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.55114041 eV

  energy  without entropy=    -1799.53580428  energy(sigma->0) =    -1799.54347234
 
 d Force =-0.1915215E+00[-0.252E+00,-0.131E+00]  d Energy =-0.1912008E+00-0.321E-03
 d Force =-0.1018947E+01[-0.129E+01,-0.744E+00]  d Ewald  =-0.1018808E+01-0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     9.242773    1.116156
  FORCE total and by dimension   19.332391    9.240693
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.551140  see above
  kinetic energy EKIN   =        11.376255
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.174885 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.033 BETA=-1.041
    WAVPRE:  cpu time      0.1898: real time      0.1982
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135939.48 KBytes
  max/ min on nodes  :       6980.95       4318.88

    ORTHCH:  cpu time      0.2230: real time      0.2242
     LOOP+:  cpu time     10.0570: real time     10.1520


--------------------------------------- Iteration    245(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.6188: real time      2.6394
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7401: real time      2.7615

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) : 0.1588439E+00  (-0.3194763E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1783977 magnetization 

  free energy =  -0.179939238290E+04  energy without entropy=  -0.179937568276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.0226: real time      1.0297
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4342: real time      1.4440

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2836119E-02  (-0.2373374E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.2041680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1797
  0.1797

  free energy =  -0.179939521901E+04  energy without entropy=  -0.179937243298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.2408: real time      1.2497
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6499: real time      1.6614

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) : 0.3545612E-03  (-0.4493096E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1686610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3913
  0.6758  0.1068

  free energy =  -0.179939486445E+04  energy without entropy=  -0.179938008722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0621
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2312
  RMM-DIIS:  cpu time      0.8860: real time      0.8924
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2981: real time      1.3075

 eigenvalue-minimisations  :  1274
 total energy-change (2. order) : 0.1605357E-03  (-0.6532343E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1786068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7369
  0.1065  1.0521  1.0521

  free energy =  -0.179939470392E+04  energy without entropy=  -0.179937743335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0838
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      0.8330: real time      0.8386
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1907: real time      1.2203

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) : 0.1845074E-05  (-0.3927266E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1786068 magnetization 

  free energy =  -0.179939470207E+04  energy without entropy=  -0.179937700759E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5833: real time      0.5865
    FORCOR:  cpu time      0.1029: real time      0.1032
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.39470207 eV

  energy  without entropy=    -1799.37700759  energy(sigma->0) =    -1799.38585483
 
 d Force =-0.1565717E+00[-0.211E+00,-0.102E+00]  d Energy =-0.1564383E+00-0.133E-03
 d Force =-0.1019696E+01[-0.127E+01,-0.766E+00]  d Ewald  =-0.1019668E+01-0.273E-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    10.166519    1.159915
  FORCE total and by dimension   20.090313   10.163564
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.394702  see above
  kinetic energy EKIN   =        11.221370
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.173332 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.028 BETA=-1.036
    WAVPRE:  cpu time      0.1906: real time      0.1980
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135928.16 KBytes
  max/ min on nodes  :       6980.43       4319.23

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      9.6580: real time      9.7947


--------------------------------------- Iteration    246(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0903: real time      0.0910
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8517: real time      2.8723
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0077: real time      3.0294

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.9842510E-01  (-0.2337608E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.1833540 magnetization 

  free energy =  -0.179929627882E+04  energy without entropy=  -0.179927659671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2347: real time      0.2362
  RMM-DIIS:  cpu time      1.0722: real time      1.0887
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4880: real time      1.5073

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2264521E-02  (-0.1850140E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.1648227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1739
  0.1739

  free energy =  -0.179929854334E+04  energy without entropy=  -0.179928344802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2343: real time      0.2358
  RMM-DIIS:  cpu time      1.2014: real time      1.2101
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6185: real time      1.6298

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) : 0.1696200E-03  (-0.3423588E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.1857182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3874
  0.6621  0.1128

  free energy =  -0.179929837372E+04  energy without entropy=  -0.179927805129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2356: real time      0.2371
  RMM-DIIS:  cpu time      0.8111: real time      0.8170
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1761: real time      1.1844

 eigenvalue-minimisations  :  1134
 total energy-change (2. order) :-0.3012780E-04  (-0.4891766E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.1857182 magnetization 

  free energy =  -0.179929840385E+04  energy without entropy=  -0.179927932007E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6126: real time      0.6160
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.29840385 eV

  energy  without entropy=    -1799.27932007  energy(sigma->0) =    -1799.28886196
 
 d Force =-0.9638781E-01[-0.146E+00,-0.473E-01]  d Energy =-0.9629823E-01-0.896E-04
 d Force =-0.9464527E+00[-0.119E+01,-0.708E+00]  d Ewald  =-0.9464583E+00 0.559E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.731164    1.191657
  FORCE total and by dimension   20.640100   10.726783
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.298404  see above
  kinetic energy EKIN   =        11.126136
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.172268 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.017 BETA=-1.024
    WAVPRE:  cpu time      0.1909: real time      0.2002
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135926.92 KBytes
  max/ min on nodes  :       6979.23       4319.92

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6630: real time      8.7442


--------------------------------------- Iteration    247(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8392: real time      2.8598
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9632: real time      2.9848

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2006695E-01  (-0.2403051E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1806189 magnetization 

  free energy =  -0.179927830677E+04  energy without entropy=  -0.179925763208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0187: real time      1.0260
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4296: real time      1.4398

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2083873E-02  (-0.1699860E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.2011793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1377
  0.1377

  free energy =  -0.179928039064E+04  energy without entropy=  -0.179925525482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2424: real time      0.2539
  RMM-DIIS:  cpu time      1.1910: real time      1.1999
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6153: real time      1.6368

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) : 0.1630824E-03  (-0.3257846E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1788136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3308
  0.5696  0.0920

  free energy =  -0.179928022756E+04  energy without entropy=  -0.179926021758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0933
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2269: real time      0.2284
  RMM-DIIS:  cpu time      0.8103: real time      0.8163
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1974: real time      1.2069

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.4672482E-04  (-0.4542250E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1788136 magnetization 

  free energy =  -0.179928027428E+04  energy without entropy=  -0.179925929025E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0395: real time      0.0397
    FORNL :  cpu time      0.5835: real time      0.5868
    FORCOR:  cpu time      0.1019: real time      0.1023
    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  =     -1799.28027428 eV

  energy  without entropy=    -1799.25929025  energy(sigma->0) =    -1799.26978227
 
 d Force =-0.1830146E-01[-0.640E-01, 0.274E-01]  d Energy =-0.1812956E-01-0.172E-03
 d Force =-0.8302911E+00[-0.106E+01,-0.597E+00]  d Ewald  =-0.8302440E+00-0.471E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.829238    1.202510
  FORCE total and by dimension   20.828088   10.823047
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.280274  see above
  kinetic energy EKIN   =        11.108077
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.172197 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.1916: real time      0.2004
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135924.71 KBytes
  max/ min on nodes  :       6981.12       4320.20

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.5518: real time      8.6341


--------------------------------------- Iteration    248(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.6484: real time      2.6683
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.7738: real time      2.7946

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.6188501E-01  (-0.2903499E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1814321 magnetization 

  free energy =  -0.179934211257E+04  energy without entropy=  -0.179931964971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.0184: real time      1.0255
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4298: real time      1.4396

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2034355E-02  (-0.1934072E-02)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1928492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1949
  0.1949

  free energy =  -0.179934414693E+04  energy without entropy=  -0.179931913148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2275: real time      0.2291
  RMM-DIIS:  cpu time      1.1783: real time      1.1887
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5874: real time      1.6006

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.2769687E-03  (-0.3706898E-03)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1749589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2936
  0.4946  0.0926

  free energy =  -0.179934442389E+04  energy without entropy=  -0.179932343085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0857: real time      0.0871
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      0.8359: real time      0.8419
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2169: real time      1.2262

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) : 0.4180580E-04  (-0.5131919E-04)
 number of electron    1199.9999965 magnetization 
 augmentation part      -32.1749589 magnetization 

  free energy =  -0.179934438209E+04  energy without entropy=  -0.179932170552E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5851: real time      0.5883
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0609: real time      0.0611
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.34438209 eV

  energy  without entropy=    -1799.32170552  energy(sigma->0) =    -1799.33304380
 
 d Force = 0.6380052E-01[ 0.167E-01, 0.111E+00]  d Energy = 0.6410781E-01-0.307E-03
 d Force =-0.7137592E+00[-0.953E+00,-0.475E+00]  d Ewald  =-0.7136455E+00-0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0911: real time      0.0914


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS    10.439501    1.191104
  FORCE total and by dimension   20.630528   10.429920
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.344382  see above
  kinetic energy EKIN   =        11.171146
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.173236 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.987
    WAVPRE:  cpu time      0.1911: real time      0.1991
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135920.91 KBytes
  max/ min on nodes  :       6979.23       4320.88

    ORTHCH:  cpu time      0.2414: real time      0.2427
     LOOP+:  cpu time      8.3975: real time      8.4672


--------------------------------------- Iteration    249(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.6192: real time      2.6381
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.7439: real time      2.7638

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.1312934E+00  (-0.3449163E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1778690 magnetization 

  free energy =  -0.179947571728E+04  energy without entropy=  -0.179945136001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0618
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.0190: real time      1.0261
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0575: real time      0.0578
    MIXING:  cpu time      0.0098: real time      0.0098
    --------------------------------------------
      LOOP:  cpu time      1.4434: real time      1.4532

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2341814E-02  (-0.2343384E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1740284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3597
  0.3597

  free energy =  -0.179947805910E+04  energy without entropy=  -0.179945509660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0740
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2266: real time      0.2282
  RMM-DIIS:  cpu time      1.1946: real time      1.2038
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6152: real time      1.6271

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.6011760E-03  (-0.4632134E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1936821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2920
  0.4949  0.0891

  free energy =  -0.179947866027E+04  energy without entropy=  -0.179945171416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      0.9405: real time      0.9475
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3483: real time      1.3579

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) : 0.1712586E-03  (-0.6369630E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1807884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4621
  0.6505  0.6505  0.0852

  free energy =  -0.179947848901E+04  energy without entropy=  -0.179945441945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2288: real time      0.2307
  RMM-DIIS:  cpu time      0.6818: real time      0.6869
    ORTHCH:  cpu time      0.0900: real time      0.0905
       DOS:  cpu time      0.0065: real time      0.0065
    --------------------------------------------
      LOOP:  cpu time      1.0779: real time      1.0859

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1742992E-04  (-0.1520237E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1807884 magnetization 

  free energy =  -0.179947850644E+04  energy without entropy=  -0.179945437683E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0536: real time      0.0539
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5901: real time      0.5935
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.47850644 eV

  energy  without entropy=    -1799.45437683  energy(sigma->0) =    -1799.46644164
 
 d Force = 0.1338104E+00[ 0.819E-01, 0.186E+00]  d Energy = 0.1341244E+00-0.314E-03
 d Force =-0.6432188E+00[-0.898E+00,-0.388E+00]  d Ewald  =-0.6431119E+00-0.107E-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     9.597058    1.160233
  FORCE total and by dimension   20.095827    9.579756
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.478506  see above
  kinetic energy EKIN   =        11.303420
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.175087 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.963 BETA=-0.970
    WAVPRE:  cpu time      0.1829: real time      0.2198
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135924.70 KBytes
  max/ min on nodes  :       6980.44       4322.35

    ORTHCH:  cpu time      0.2262: real time      0.2275
     LOOP+:  cpu time      9.5974: real time      9.7041


--------------------------------------- Iteration    250(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.3563: real time      2.3735
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.4835: real time      2.5016

 eigenvalue-minimisations  :  2292
 total energy-change (2. order) :-0.1763507E+00  (-0.3114554E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1746176 magnetization 

  free energy =  -0.179965483971E+04  energy without entropy=  -0.179962965036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.0206: real time      1.0276
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4326: real time      1.4423

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3201643E-02  (-0.2857655E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1963286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1716
  0.1716

  free energy =  -0.179965804135E+04  energy without entropy=  -0.179962832501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.2232: real time      1.2320
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0680: real time      0.0683
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6488: real time      1.6605

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.1862607E-03  (-0.5638122E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1658278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3015
  0.5191  0.0840

  free energy =  -0.179965822762E+04  energy without entropy=  -0.179963530744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0634
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2908: real time      0.2928
  RMM-DIIS:  cpu time      0.9415: real time      0.9486
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4118: real time      1.4257

 eigenvalue-minimisations  :  1346
 total energy-change (2. order) : 0.1170750E-03  (-0.7678864E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1766675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5780
  0.8248  0.8248  0.0844

  free energy =  -0.179965811054E+04  energy without entropy=  -0.179963255087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      0.6931: real time      0.7084
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0506: real time      1.0683

 eigenvalue-minimisations  :   965
 total energy-change (2. order) : 0.3795270E-05  (-0.2437718E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1766675 magnetization 

  free energy =  -0.179965810674E+04  energy without entropy=  -0.179963227814E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5841: real time      0.5873
    FORCOR:  cpu time      0.1010: 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  =     -1799.65810674 eV

  energy  without entropy=    -1799.63227814  energy(sigma->0) =    -1799.64519244
 
 d Force = 0.1794102E+00[ 0.120E+00, 0.239E+00]  d Energy = 0.1796003E+00-0.190E-03
 d Force =-0.6562640E+00[-0.934E+00,-0.378E+00]  d Ewald  =-0.6562744E+00 0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.410584    1.117084
  FORCE total and by dimension   19.348469    8.375403
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.658107  see above
  kinetic energy EKIN   =        11.480857
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.177249 eV

  maximum distance moved by ions :      0.25E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   295.136
 mean temperature <T/S>/<1/S>  :   295.136

 Prediction of Wavefunctions ALPHA= 1.951 BETA=-0.959
    WAVPRE:  cpu time      0.1973: real time      0.2095
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135930.53 KBytes
  max/ min on nodes  :       6981.50       4325.50

    ORTHCH:  cpu time      0.2250: real time      0.2262
     LOOP+:  cpu time      9.4045: real time      9.4982


--------------------------------------- Iteration    251(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.3198: real time      2.3368
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.4462: real time      2.4642

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.1909940E+00  (-0.3871316E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1714498 magnetization 

  free energy =  -0.179984910456E+04  energy without entropy=  -0.179982157005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0218: real time      1.0291
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4331: real time      1.4432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4467734E-02  (-0.3264694E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1424890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1559
  0.1559

  free energy =  -0.179985357229E+04  energy without entropy=  -0.179983415924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0794
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      1.1612: real time      1.1736
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5887: real time      1.6037

 eigenvalue-minimisations  :  1719
 total energy-change (2. order) : 0.7649443E-03  (-0.5713425E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1847490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3216
  0.5508  0.0924

  free energy =  -0.179985280735E+04  energy without entropy=  -0.179982356603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2268: real time      0.2283
  RMM-DIIS:  cpu time      0.9702: real time      0.9770
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3244: real time      1.3336

 eigenvalue-minimisations  :  1409
 total energy-change (2. order) :-0.1297190E-04  (-0.9352986E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1847490 magnetization 

  free energy =  -0.179985282032E+04  energy without entropy=  -0.179982633640E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5822: real time      0.5855
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.85282032 eV

  energy  without entropy=    -1799.82633640  energy(sigma->0) =    -1799.83957836
 
 d Force = 0.1946720E+00[ 0.128E+00, 0.261E+00]  d Energy = 0.1947136E+00-0.416E-04
 d Force =-0.7716475E+00[-0.107E+01,-0.469E+00]  d Ewald  =-0.7718760E+00 0.228E-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     7.018484    1.072184
  FORCE total and by dimension   18.570777    6.943296
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.852820  see above
  kinetic energy EKIN   =        11.673567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.179253 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.946 BETA=-0.955
    WAVPRE:  cpu time      0.1844: real time      0.2209
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135933.70 KBytes
  max/ min on nodes  :       6983.05       4323.54

    ORTHCH:  cpu time      0.2250: real time      0.2265
     LOOP+:  cpu time      8.1283: real time      8.2260


--------------------------------------- Iteration    252(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.2888: real time      2.3051
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.4127: real time      2.4299

 eigenvalue-minimisations  :  2124
 total energy-change (2. order) :-0.1764185E+00  (-0.4801084E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.1656855 magnetization 

  free energy =  -0.180002922582E+04  energy without entropy=  -0.180000159359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0118
    EDDIAG:  cpu time      0.2299: real time      0.2317
  RMM-DIIS:  cpu time      1.0238: real time      1.0312
    ORTHCH:  cpu time      0.0553: real time      0.0557
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4350: real time      1.4455

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3894939E-02  (-0.3897416E-02)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.1744574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4799
  0.4799

  free energy =  -0.180003312076E+04  energy without entropy=  -0.180000373640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.1877: real time      1.1965
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5963: real time      1.6076

 eigenvalue-minimisations  :  1733
 total energy-change (2. order) :-0.1390052E-02  (-0.6505625E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.1427900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3270
  0.5645  0.0896

  free energy =  -0.180003451082E+04  energy without entropy=  -0.180001292657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0616
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.0159: real time      1.0234
    ORTHCH:  cpu time      0.0884: real time      0.0888
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4594: real time      1.4706

 eigenvalue-minimisations  :  1450
 total energy-change (2. order) : 0.8877099E-03  (-0.1182062E-03)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.1669905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4864
  0.6839  0.6839  0.0915

  free energy =  -0.180003362311E+04  energy without entropy=  -0.180000592854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0775
    SETDIJ:  cpu time      0.0190: real time      0.0190
    EDDIAG:  cpu time      0.2574: real time      0.2590
  RMM-DIIS:  cpu time      0.7045: real time      0.7097
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1149: real time      1.1228

 eigenvalue-minimisations  :   980
 total energy-change (2. order) :-0.7930047E-04  (-0.2911928E-04)
 number of electron    1199.9999960 magnetization 
 augmentation part      -32.1669905 magnetization 

  free energy =  -0.180003370241E+04  energy without entropy=  -0.180000576360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5829: real time      0.5864
    FORCOR:  cpu time      0.1118: real time      0.1123
    FORHAR:  cpu time      0.0603: real time      0.0605
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.03370241 eV

  energy  without entropy=    -1800.00576360  energy(sigma->0) =    -1800.01973300
 
 d Force = 0.1810421E+00[ 0.109E+00, 0.253E+00]  d Energy = 0.1808821E+00 0.160E-03
 d Force =-0.9900435E+00[-0.132E+01,-0.665E+00]  d Ewald  =-0.9905546E+00 0.511E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.573243    1.031914
  FORCE total and by dimension   17.873273    5.412592
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.033702  see above
  kinetic energy EKIN   =        11.852927
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.180776 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.948 BETA=-0.958
    WAVPRE:  cpu time      0.1919: real time      0.1981
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135917.13 KBytes
  max/ min on nodes  :       6981.92       4321.77

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      9.3802: real time      9.4563


--------------------------------------- Iteration    253(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.3419: real time      2.3591
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.4660: real time      2.4841

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.1398194E+00  (-0.5628922E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.1570829 magnetization 

  free energy =  -0.180017344247E+04  energy without entropy=  -0.180014494004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.0257: real time      1.0332
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4410: real time      1.4513

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4307508E-02  (-0.4365580E-02)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.1656496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5028
  0.5028

  free energy =  -0.180017774998E+04  energy without entropy=  -0.180014808709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.1978: real time      1.2064
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6082: real time      1.6193

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) :-0.1069815E-02  (-0.6509595E-03)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.1440826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2982
  0.5026  0.0938

  free energy =  -0.180017881979E+04  energy without entropy=  -0.180015505714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0202: real time      1.0277
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4307: real time      1.4410

 eigenvalue-minimisations  :  1465
 total energy-change (2. order) : 0.4666644E-03  (-0.1212640E-03)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.1645450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4309
  0.6017  0.6017  0.0894

  free energy =  -0.180017835313E+04  energy without entropy=  -0.180014960864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2275: real time      0.2293
  RMM-DIIS:  cpu time      0.6880: real time      0.6929
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0439: real time      1.0514

 eigenvalue-minimisations  :   958
 total energy-change (2. order) :-0.3528406E-04  (-0.2173592E-04)
 number of electron    1199.9999953 magnetization 
 augmentation part      -32.1645450 magnetization 

  free energy =  -0.180017838841E+04  energy without entropy=  -0.180014974668E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6308: real time      0.6372
    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      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.17838841 eV

  energy  without entropy=    -1800.14974668  energy(sigma->0) =    -1800.16406755
 
 d Force = 0.1449393E+00[ 0.694E-01, 0.220E+00]  d Energy = 0.1446860E+00 0.253E-03
 d Force =-0.1292826E+01[-0.163E+01,-0.951E+00]  d Ewald  =-0.1293619E+01 0.793E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.236941    1.002263
  FORCE total and by dimension   17.359704    3.894597
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.178388  see above
  kinetic energy EKIN   =        11.996649
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.181739 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 1.957 BETA=-0.967
    WAVPRE:  cpu time      0.1901: real time      0.1982
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135924.80 KBytes
  max/ min on nodes  :       6983.02       4322.48

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      9.3776: real time      9.4562


--------------------------------------- Iteration    254(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.3195: real time      2.3464
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.4436: real time      2.4715

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) :-0.8933695E-01  (-0.6444622E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1579862 magnetization 

  free energy =  -0.180026769008E+04  energy without entropy=  -0.180023836213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      1.0241: real time      1.0313
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4356: real time      1.4455

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5019939E-02  (-0.4913304E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1460785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3513
  0.3513

  free energy =  -0.180027271002E+04  energy without entropy=  -0.180024634559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0804
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.1727: real time      1.1814
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6047: real time      1.6174

 eigenvalue-minimisations  :  1722
 total energy-change (2. order) :-0.1222419E-02  (-0.7064145E-03)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1833617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2633
  0.4438  0.0827

  free energy =  -0.180027393243E+04  energy without entropy=  -0.180023908107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.0600: real time      1.0679
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4689: real time      1.4795

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) : 0.7353661E-03  (-0.1396744E-03)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1549390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4785
  0.6785  0.6785  0.0787

  free energy =  -0.180027319707E+04  energy without entropy=  -0.180024458728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2290: real time      0.2307
  RMM-DIIS:  cpu time      0.6960: real time      0.7008
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0532: real time      1.0606

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.7995646E-04  (-0.2577027E-04)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1549390 magnetization 

  free energy =  -0.180027327703E+04  energy without entropy=  -0.180024435927E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5840: real time      0.5874
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.27327703 eV

  energy  without entropy=    -1800.24435927  energy(sigma->0) =    -1800.25881815
 
 d Force = 0.9530254E-01[ 0.191E-01, 0.171E+00]  d Energy = 0.9488861E-01 0.414E-03
 d Force =-0.1653639E+01[-0.201E+01,-0.130E+01]  d Ewald  =-0.1654640E+01 0.100E-02


--------------------------------------------------------------------------------------------------------


    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     3.507747    0.984303
  FORCE total and by dimension   17.048628    3.334756
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.273277  see above
  kinetic energy EKIN   =        12.091204
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.182073 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.978
    WAVPRE:  cpu time      0.1904: real time      0.1998
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135930.52 KBytes
  max/ min on nodes  :       6986.57       4323.23

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      9.3501: real time      9.4404


--------------------------------------- Iteration    255(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.3097: real time      2.3266
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.4336: real time      2.4514

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) :-0.3459229E-01  (-0.5967998E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1467742 magnetization 

  free energy =  -0.180030778936E+04  energy without entropy=  -0.180027824784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0618
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0668: real time      1.0737
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4803: real time      1.4909

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5000726E-02  (-0.5080517E-02)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1422664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5903
  0.5903

  free energy =  -0.180031279009E+04  energy without entropy=  -0.180028531978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0763
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.1811: real time      1.1893
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6101: real time      1.6209

 eigenvalue-minimisations  :  1724
 total energy-change (2. order) :-0.2472154E-02  (-0.7249835E-03)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1959969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3646
  0.6514  0.0778

  free energy =  -0.180031526224E+04  energy without entropy=  -0.180027670147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.0812: real time      1.0891
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4904: real time      1.5008

 eigenvalue-minimisations  :  1507
 total energy-change (2. order) : 0.2121183E-02  (-0.1550572E-03)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1517161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6209
  0.8937  0.8937  0.0752

  free energy =  -0.180031314106E+04  energy without entropy=  -0.180028403556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2298
  RMM-DIIS:  cpu time      0.7687: real time      0.7746
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1777: real time      1.1863

 eigenvalue-minimisations  :  1061
 total energy-change (2. order) :-0.2671069E-03  (-0.4290875E-04)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1511358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6414
  1.0430  1.0430  0.0752  0.4043

  free energy =  -0.180031340817E+04  energy without entropy=  -0.180028417758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2885: real time      0.2902
  RMM-DIIS:  cpu time      0.6620: real time      0.6666
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0797: real time      1.0869

 eigenvalue-minimisations  :   919
 total energy-change (2. order) :-0.2246612E-04  (-0.1082016E-04)
 number of electron    1199.9999959 magnetization 
 augmentation part      -32.1511358 magnetization 

  free energy =  -0.180031343063E+04  energy without entropy=  -0.180028404873E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5847: real time      0.5881
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.31343063 eV

  energy  without entropy=    -1800.28404873  energy(sigma->0) =    -1800.29873968
 
 d Force = 0.4060875E-01[-0.340E-01, 0.115E+00]  d Energy = 0.4015361E-01 0.455E-03
 d Force =-0.2042612E+01[-0.240E+01,-0.169E+01]  d Ewald  =-0.2043737E+01 0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.622281    0.975729
  FORCE total and by dimension   16.900125    3.484195
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.313431  see above
  kinetic energy EKIN   =        12.131437
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.181993 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.987
    WAVPRE:  cpu time      0.1856: real time      0.2213
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135927.31 KBytes
  max/ min on nodes  :       6987.16       4323.83

    ORTHCH:  cpu time      0.2844: real time      0.2858
     LOOP+:  cpu time     10.6700: real time     10.7811


--------------------------------------- Iteration    256(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.5179: real time      2.5403
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0521
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.6433: real time      2.6668

 eigenvalue-minimisations  :  2304
 total energy-change (2. order) : 0.1966625E-01  (-0.7412703E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1455734 magnetization 

  free energy =  -0.180029374192E+04  energy without entropy=  -0.180026418533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0814
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.0213: real time      1.0287
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4516: real time      1.4617

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5666050E-02  (-0.5706652E-02)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1379002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8398
  0.8398

  free energy =  -0.180029940797E+04  energy without entropy=  -0.180027201427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2259: real time      0.2275
  RMM-DIIS:  cpu time      1.1548: real time      1.1631
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5609: real time      1.5721

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.5053601E-02  (-0.8901887E-03)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.2151224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4918
  0.9117  0.0719

  free energy =  -0.180030446157E+04  energy without entropy=  -0.180026150079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      1.0635: real time      1.0713
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4727: real time      1.4832

 eigenvalue-minimisations  :  1558
 total energy-change (2. order) : 0.5043165E-02  (-0.2150191E-03)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1446998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6101
  0.8790  0.8790  0.0723

  free energy =  -0.180029941841E+04  energy without entropy=  -0.180027043659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2276: real time      0.2292
  RMM-DIIS:  cpu time      0.8099: real time      0.8210
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2191: real time      1.2330

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.6909384E-03  (-0.6702407E-04)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1441022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7312
  1.0760  1.0760  0.0723  0.7007

  free energy =  -0.180030010935E+04  energy without entropy=  -0.180027115384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2691: real time      0.2709
  RMM-DIIS:  cpu time      0.6664: real time      0.6712
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0640: real time      1.0714

 eigenvalue-minimisations  :   925
 total energy-change (2. order) :-0.3613953E-04  (-0.1133630E-04)
 number of electron    1199.9999957 magnetization 
 augmentation part      -32.1441022 magnetization 

  free energy =  -0.180030014549E+04  energy without entropy=  -0.180027075204E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0486: real time      0.0488
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5827: real time      0.5861
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.30014549 eV

  energy  without entropy=    -1800.27075204  energy(sigma->0) =    -1800.28544876
 
 d Force =-0.1272474E-01[-0.845E-01, 0.591E-01]  d Energy =-0.1328515E-01 0.560E-03
 d Force =-0.2431148E+01[-0.278E+01,-0.208E+01]  d Ewald  =-0.2432307E+01 0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.611026    0.974373
  FORCE total and by dimension   16.876643    3.538668
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.300145  see above
  kinetic energy EKIN   =        12.118617
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.181529 eV

  maximum distance moved by ions :      0.33E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.995
    WAVPRE:  cpu time      0.1913: real time      0.1987
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135935.33 KBytes
  max/ min on nodes  :       6986.41       4323.87

    ORTHCH:  cpu time      0.2243: real time      0.2258
     LOOP+:  cpu time     10.7657: real time     10.8639


--------------------------------------- Iteration    257(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.3165: real time      2.3429
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.4429: real time      2.4702

 eigenvalue-minimisations  :  2220
 total energy-change (2. order) : 0.6664635E-01  (-0.7179862E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1414141 magnetization 

  free energy =  -0.180023346300E+04  energy without entropy=  -0.180020373282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0807
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.0225: real time      1.0302
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4544: real time      1.4649

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.6201721E-02  (-0.5107915E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1102851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3079
  0.3079

  free energy =  -0.180023966472E+04  energy without entropy=  -0.180021911249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2320: real time      0.2336
  RMM-DIIS:  cpu time      1.1493: real time      1.1577
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5638: real time      1.5748

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.9919900E-03  (-0.6777631E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1821877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4007
  0.7128  0.0885

  free energy =  -0.180024065671E+04  energy without entropy=  -0.180020206811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      1.0560: real time      1.0634
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4715: real time      1.4817

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.1776438E-02  (-0.1653026E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1355243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3678
  0.5086  0.5086  0.0863

  free energy =  -0.180023888027E+04  energy without entropy=  -0.180021108777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0796: real time      0.0801
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.7322: real time      0.7372
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.1646: real time      1.1722

 eigenvalue-minimisations  :  1004
 total energy-change (2. order) :-0.1973566E-03  (-0.3242331E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1376361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5068
  0.6459  0.6459  0.6488  0.0867

  free energy =  -0.180023907763E+04  energy without entropy=  -0.180021063154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      0.6605: real time      0.6652
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0169: real time      1.0239

 eigenvalue-minimisations  :   917
 total energy-change (2. order) :-0.3927351E-05  (-0.7742720E-05)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1376361 magnetization 

  free energy =  -0.180023908156E+04  energy without entropy=  -0.180021031104E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5852: real time      0.5885
    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  =     -1800.23908156 eV

  energy  without entropy=    -1800.21031104  energy(sigma->0) =    -1800.22469630
 
 d Force =-0.6061904E-01[-0.129E+00, 0.777E-02]  d Energy =-0.6106393E-01 0.445E-03
 d Force =-0.2796391E+01[-0.314E+01,-0.245E+01]  d Ewald  =-0.2797496E+01 0.111E-02


--------------------------------------------------------------------------------------------------------


    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     3.557633    0.977781
  FORCE total and by dimension   16.935670    3.497759
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.239082  see above
  kinetic energy EKIN   =        12.058083
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.180999 eV

  maximum distance moved by ions :      0.32E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1843: real time      0.2208
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135944.54 KBytes
  max/ min on nodes  :       6986.23       4326.00

    ORTHCH:  cpu time      0.2231: real time      0.2243
     LOOP+:  cpu time     10.4510: real time     10.5732


--------------------------------------- Iteration    258(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.3938: real time      2.4116
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.5191: real time      2.5379

 eigenvalue-minimisations  :  2244
 total energy-change (2. order) : 0.1069110E+00  (-0.6238161E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1324038 magnetization 

  free energy =  -0.180013216660E+04  energy without entropy=  -0.180010394933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      1.0201: real time      1.0273
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4362: real time      1.4462

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5091352E-02  (-0.5123841E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1326642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6542
  0.6542

  free energy =  -0.180013725796E+04  energy without entropy=  -0.180010911678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0685: real time      0.0693
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2699: real time      0.2715
  RMM-DIIS:  cpu time      1.1745: real time      1.1830
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6357: real time      1.6473

 eigenvalue-minimisations  :  1722
 total energy-change (2. order) :-0.5716763E-03  (-0.6216404E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1340370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6998
  0.6998  0.6998

  free energy =  -0.180013782963E+04  energy without entropy=  -0.180010937913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0614
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.0211: real time      1.0285
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4300: real time      1.4412

 eigenvalue-minimisations  :  1412
 total energy-change (2. order) :-0.1387169E-03  (-0.1089357E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1271089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5772
  0.8178  0.8178  0.0960

  free energy =  -0.180013796835E+04  energy without entropy=  -0.180011142269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.6838: real time      0.6888
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0415: real time      1.0489

 eigenvalue-minimisations  :   942
 total energy-change (2. order) : 0.4177955E-04  (-0.1441356E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1271089 magnetization 

  free energy =  -0.180013792657E+04  energy without entropy=  -0.180010982450E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6145: real time      0.6180
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.13792657 eV

  energy  without entropy=    -1800.10982450  energy(sigma->0) =    -1800.12387554
 
 d Force =-0.1008135E+00[-0.166E+00,-0.360E-01]  d Energy =-0.1011550E+00 0.342E-03
 d Force =-0.3121743E+01[-0.346E+01,-0.278E+01]  d Ewald  =-0.3122744E+01 0.100E-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     3.790378    0.983537
  FORCE total and by dimension   17.035354    3.363778
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.137927  see above
  kinetic energy EKIN   =        11.957451
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.180476 eV

  maximum distance moved by ions :      0.31E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1928: real time      0.2005
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135942.11 KBytes
  max/ min on nodes  :       6986.68       4327.43

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      9.4372: real time      9.5144


--------------------------------------- Iteration    259(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.4865: real time      2.5045
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.6111: real time      2.6302

 eigenvalue-minimisations  :  2352
 total energy-change (2. order) : 0.1383693E+00  (-0.6994795E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1249468 magnetization 

  free energy =  -0.179999959908E+04  energy without entropy=  -0.179997281275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2332: real time      0.2347
  RMM-DIIS:  cpu time      1.0202: real time      1.0275
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4461

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5156665E-02  (-0.5068586E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1370265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3400
  0.3400

  free energy =  -0.180000475575E+04  energy without entropy=  -0.179997470743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0611
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.1877: real time      1.1967
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5979: real time      1.6097

 eigenvalue-minimisations  :  1690
 total energy-change (2. order) :-0.8869450E-03  (-0.6246185E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1082071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2397
  0.3696  0.1098

  free energy =  -0.180000564269E+04  energy without entropy=  -0.179998400773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.0141: real time      1.0216
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4268: real time      1.4370

 eigenvalue-minimisations  :  1452
 total energy-change (2. order) : 0.4010699E-03  (-0.1278451E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1267320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4178
  0.5738  0.5738  0.1060

  free energy =  -0.180000524162E+04  energy without entropy=  -0.179997798837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2305: real time      0.2321
  RMM-DIIS:  cpu time      0.7691: real time      0.7748
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1281: real time      1.1362

 eigenvalue-minimisations  :   972
 total energy-change (2. order) :-0.3645989E-04  (-0.2358392E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1267320 magnetization 

  free energy =  -0.180000527808E+04  energy without entropy=  -0.179997779965E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5853: real time      0.5887
    FORCOR:  cpu time      0.1015: real time      0.1019
    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  =     -1800.00527808 eV

  energy  without entropy=    -1799.97779965  energy(sigma->0) =    -1799.99153886
 
 d Force =-0.1325051E+00[-0.194E+00,-0.712E-01]  d Energy =-0.1326485E+00 0.143E-03
 d Force =-0.3395368E+01[-0.372E+01,-0.307E+01]  d Ewald  =-0.3396218E+01 0.850E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.311836    0.990802
  FORCE total and by dimension   17.161193    3.386187
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.005278  see above
  kinetic energy EKIN   =        11.825185
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.180093 eV

  maximum distance moved by ions :      0.30E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1847: real time      0.2213
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135933.10 KBytes
  max/ min on nodes  :       6985.02       4327.77

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      9.5370: real time      9.6419


--------------------------------------- Iteration    260(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.4243: real time      2.4525
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.5485: real time      2.5776

 eigenvalue-minimisations  :  2364
 total energy-change (2. order) : 0.1604009E+00  (-0.5840254E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1231215 magnetization 

  free energy =  -0.179984484069E+04  energy without entropy=  -0.179981789732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0119
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.0188: real time      1.0266
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4311: real time      1.4418

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5903969E-02  (-0.4471528E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0899961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1483
  0.1483

  free energy =  -0.179985074466E+04  energy without entropy=  -0.179983485305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0802
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      1.1462: real time      1.1546
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5770: real time      1.5892

 eigenvalue-minimisations  :  1685
 total energy-change (2. order) : 0.1123223E-02  (-0.5501469E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1227865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1418
  0.1418  0.1418

  free energy =  -0.179984962143E+04  energy without entropy=  -0.179982304487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2296: real time      0.2315
  RMM-DIIS:  cpu time      1.0155: real time      1.0233
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4258: real time      1.4365

 eigenvalue-minimisations  :  1437
 total energy-change (2. order) :-0.1933340E-03  (-0.1147172E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1192386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3900
  0.5220  0.5220  0.1259

  free energy =  -0.179984981477E+04  energy without entropy=  -0.179982432947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2323: real time      0.2337
  RMM-DIIS:  cpu time      0.6821: real time      0.6868
    ORTHCH:  cpu time      0.0561: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0417: real time      1.0488

 eigenvalue-minimisations  :   941
 total energy-change (2. order) :-0.2604997E-05  (-0.1547744E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1192386 magnetization 

  free energy =  -0.179984981737E+04  energy without entropy=  -0.179982393082E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5832: real time      0.5863
    FORCOR:  cpu time      0.1010: real time      0.1015
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.84981737 eV

  energy  without entropy=    -1799.82393082  energy(sigma->0) =    -1799.83687410
 
 d Force =-0.1555342E+00[-0.214E+00,-0.975E-01]  d Energy =-0.1554607E+00-0.735E-04
 d Force =-0.3610293E+01[-0.393E+01,-0.329E+01]  d Ewald  =-0.3610981E+01 0.688E-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     4.736798    0.999090
  FORCE total and by dimension   17.304750    3.537466
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.849817  see above
  kinetic energy EKIN   =        11.669926
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.179892 eV

  maximum distance moved by ions :      0.29E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   308.870
 mean temperature <T/S>/<1/S>  :   308.870

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1945: real time      0.2077
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135925.92 KBytes
  max/ min on nodes  :       6980.80       4328.53

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      9.3714: real time      9.4652


--------------------------------------- Iteration    261(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.3697: real time      2.3865
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.4932: real time      2.5109

 eigenvalue-minimisations  :  2316
 total energy-change (2. order) : 0.1744406E+00  (-0.5042630E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1134722 magnetization 

  free energy =  -0.179967537420E+04  energy without entropy=  -0.179965142047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0624
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2502: real time      0.2517
  RMM-DIIS:  cpu time      1.0584: real time      1.0650
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4917: real time      1.5018

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3979463E-02  (-0.4135826E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1116468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8179
  0.8179

  free energy =  -0.179967935367E+04  energy without entropy=  -0.179965585805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2350: real time      0.2365
  RMM-DIIS:  cpu time      1.1752: real time      1.1829
    ORTHCH:  cpu time      0.0678: real time      0.0681
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6033: real time      1.6140

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) :-0.5914637E-03  (-0.5648663E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1209330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4909
  0.7677  0.2141

  free energy =  -0.179967994513E+04  energy without entropy=  -0.179965367874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2548: real time      0.2563
  RMM-DIIS:  cpu time      1.0126: real time      1.0195
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3960: real time      1.4052

 eigenvalue-minimisations  :  1402
 total energy-change (2. order) :-0.1184118E-05  (-0.9596148E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1209330 magnetization 

  free energy =  -0.179967994631E+04  energy without entropy=  -0.179965714217E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5860: real time      0.5893
    FORCOR:  cpu time      0.1250: real time      0.1254
    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  =     -1799.67994631 eV

  energy  without entropy=    -1799.65714217  energy(sigma->0) =    -1799.66854424
 
 d Force =-0.1696604E+00[-0.224E+00,-0.115E+00]  d Energy =-0.1698711E+00 0.211E-03
 d Force =-0.3763544E+01[-0.407E+01,-0.346E+01]  d Ewald  =-0.3764060E+01 0.516E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1030: real time      0.1035


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.044671    1.008016
  FORCE total and by dimension   17.459342    3.633357
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.679946  see above
  kinetic energy EKIN   =        11.500557
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.179389 eV

  maximum distance moved by ions :      0.28E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.2097: real time      0.2173
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135929.84 KBytes
  max/ min on nodes  :       6979.31       4330.86

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.3980: real time      8.4631


--------------------------------------- Iteration    262(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.5142: real time      2.5402
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.6373: real time      2.6642

 eigenvalue-minimisations  :  2340
 total energy-change (2. order) : 0.1809391E+00  (-0.4368444E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1033249 magnetization 

  free energy =  -0.179949900605E+04  energy without entropy=  -0.179947818433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      1.0699: real time      1.0775
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4800: real time      1.4903

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4320407E-02  (-0.4105846E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1213172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5445
  0.5445

  free energy =  -0.179950332646E+04  energy without entropy=  -0.179947688560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0807
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.1405: real time      1.1512
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5716: real time      1.5849

 eigenvalue-minimisations  :  1685
 total energy-change (2. order) :-0.1902157E-02  (-0.6958184E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0773308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5022
  0.8572  0.1472

  free energy =  -0.179950522861E+04  energy without entropy=  -0.179949388751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2325: real time      0.2412
  RMM-DIIS:  cpu time      1.0392: real time      1.0465
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4518: real time      1.4690

 eigenvalue-minimisations  :  1499
 total energy-change (2. order) : 0.1718094E-02  (-0.1495646E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1022071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6735
  0.9340  0.9340  0.1525

  free energy =  -0.179950351052E+04  energy without entropy=  -0.179948294873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      0.7710: real time      0.7765
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1278: real time      1.1358

 eigenvalue-minimisations  :  1038
 total energy-change (2. order) :-0.9836633E-04  (-0.4824202E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1022071 magnetization 

  free energy =  -0.179950360889E+04  energy without entropy=  -0.179948126383E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5838: real time      0.5871
    FORCOR:  cpu time      0.0998: real time      0.1002
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.50360889 eV

  energy  without entropy=    -1799.48126383  energy(sigma->0) =    -1799.49243636
 
 d Force =-0.1761787E+00[-0.229E+00,-0.123E+00]  d Energy =-0.1763374E+00 0.159E-03
 d Force =-0.3855185E+01[-0.415E+01,-0.356E+01]  d Ewald  =-0.3855551E+01 0.366E-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     5.238621    1.016057
  FORCE total and by dimension   17.598623    3.671844
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.503609  see above
  kinetic energy EKIN   =        11.324666
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.178943 eV

  maximum distance moved by ions :      0.27E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1936: real time      0.1999
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135933.30 KBytes
  max/ min on nodes  :       6979.02       4331.47

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      9.6136: real time      9.7083


--------------------------------------- Iteration    263(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      3.4025: real time      3.4375
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.5261: real time      3.5621

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.1797088E+00  (-0.3819829E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1001119 magnetization 

  free energy =  -0.179932380175E+04  energy without entropy=  -0.179930424893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0648
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2299: real time      0.2316
  RMM-DIIS:  cpu time      1.1564: real time      1.1639
    ORTHCH:  cpu time      0.0627: real time      0.0630
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0532: real time      0.0534
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.5790: real time      1.5927

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3750025E-02  (-0.3581236E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0870081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4522
  0.4522

  free energy =  -0.179932755178E+04  energy without entropy=  -0.179931260951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   3)  ---------------------------------------


    POTLOK:  cpu time      0.5698: real time      0.5714
    SETDIJ:  cpu time      0.0180: real time      0.0180
    EDDIAG:  cpu time      1.2345: real time      1.2381
  RMM-DIIS:  cpu time      1.1477: real time      1.1559
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0797: real time      3.0939

 eigenvalue-minimisations  :  1692
 total energy-change (2. order) :-0.6282839E-03  (-0.5087842E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1161277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3718
  0.6088  0.1348

  free energy =  -0.179932818006E+04  energy without entropy=  -0.179930327312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      0.9675: real time      0.9745
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3784: real time      1.3880

 eigenvalue-minimisations  :  1389
 total energy-change (2. order) : 0.4236181E-03  (-0.9628545E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0967076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5244
  0.7199  0.7199  0.1336

  free energy =  -0.179932775644E+04  energy without entropy=  -0.179930921386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0819
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2275: real time      0.2293
  RMM-DIIS:  cpu time      0.6967: real time      0.7013
    ORTHCH:  cpu time      0.0580: real time      0.0582
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0755: real time      1.0827

 eigenvalue-minimisations  :   956
 total energy-change (2. order) :-0.2634973E-04  (-0.2262462E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0967076 magnetization 

  free energy =  -0.179932778279E+04  energy without entropy=  -0.179930880907E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5819: real time      0.5852
    FORCOR:  cpu time      0.1011: 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  =     -1799.32778279 eV

  energy  without entropy=    -1799.30880907  energy(sigma->0) =    -1799.31829593
 
 d Force =-0.1758715E+00[-0.226E+00,-0.126E+00]  d Energy =-0.1758261E+00-0.454E-04
 d Force =-0.3883355E+01[-0.417E+01,-0.360E+01]  d Ewald  =-0.3883583E+01 0.229E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.329188    1.024543
  FORCE total and by dimension   17.745598    3.653291
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.327783  see above
  kinetic energy EKIN   =        11.149094
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.178689 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.997
    WAVPRE:  cpu time      0.1834: real time      0.2202
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135934.76 KBytes
  max/ min on nodes  :       6979.91       4332.49

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time     11.9735: real time     12.1010


--------------------------------------- Iteration    264(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.6373: real time      2.6568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.7621: real time      2.7825

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) : 0.1722910E+00  (-0.3282456E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0921674 magnetization 

  free energy =  -0.179915546540E+04  energy without entropy=  -0.179913869207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0741: real time      0.0747
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0209: real time      1.0282
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4462: real time      1.4564

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3148776E-02  (-0.3148801E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0868567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4188
  0.4188

  free energy =  -0.179915861418E+04  energy without entropy=  -0.179914387453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.2300: real time      1.2388
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6383: real time      1.6496

 eigenvalue-minimisations  :  1749
 total energy-change (2. order) :-0.5240333E-03  (-0.5216439E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0971290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2656
  0.3224  0.2088

  free energy =  -0.179915913821E+04  energy without entropy=  -0.179914067628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.9167: real time      0.9233
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2747: real time      1.2836

 eigenvalue-minimisations  :  1281
 total energy-change (2. order) : 0.6279668E-05  (-0.7789575E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0971290 magnetization 

  free energy =  -0.179915913193E+04  energy without entropy=  -0.179914303455E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6157: real time      0.6192
    FORCOR:  cpu time      0.1015: 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  =     -1799.15913193 eV

  energy  without entropy=    -1799.14303455  energy(sigma->0) =    -1799.15108324
 
 d Force =-0.1687466E+00[-0.217E+00,-0.120E+00]  d Energy =-0.1686509E+00-0.957E-04
 d Force =-0.3852238E+01[-0.413E+01,-0.357E+01]  d Ewald  =-0.3852363E+01 0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.325985    1.032050
  FORCE total and by dimension   17.875631    3.680439
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.159132  see above
  kinetic energy EKIN   =        10.980627
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.178505 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.1904: real time      0.1976
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135938.39 KBytes
  max/ min on nodes  :       6979.28       4333.14

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.4955: real time      8.5660


--------------------------------------- Iteration    265(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8853: real time      2.9060
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0113: real time      3.0329

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1592587E+00  (-0.3677455E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0849413 magnetization 

  free energy =  -0.179899987947E+04  energy without entropy=  -0.179898647406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2436: real time      0.2452
  RMM-DIIS:  cpu time      1.0238: real time      1.0316
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4491: real time      1.4597

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3016631E-02  (-0.3080109E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0813095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2957
  0.2957

  free energy =  -0.179900289610E+04  energy without entropy=  -0.179899066847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.3483: real time      0.3525
  RMM-DIIS:  cpu time      2.7429: real time      2.7573
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2735: real time      3.2933

 eigenvalue-minimisations  :  1747
 total energy-change (2. order) :-0.4733293E-03  (-0.4945250E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0848896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2657
  0.2657  0.2657

  free energy =  -0.179900336943E+04  energy without entropy=  -0.179898958807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2254: real time      0.2268
  RMM-DIIS:  cpu time      0.9089: real time      0.9156
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2632: real time      1.2722

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) :-0.6730303E-04  (-0.7404246E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0848896 magnetization 

  free energy =  -0.179900343674E+04  energy without entropy=  -0.179899074742E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6059: real time      0.6094
    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  =     -1799.00343674 eV

  energy  without entropy=    -1798.99074742  energy(sigma->0) =    -1798.99709208
 
 d Force =-0.1558942E+00[-0.203E+00,-0.109E+00]  d Energy =-0.1556952E+00-0.199E-03
 d Force =-0.3764049E+01[-0.404E+01,-0.349E+01]  d Ewald  =-0.3764102E+01 0.530E-04


--------------------------------------------------------------------------------------------------------


    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     5.252890    1.038653
  FORCE total and by dimension   17.990006    3.781883
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0005: real time      0.0005

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.003437  see above
  kinetic energy EKIN   =        10.824990
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.178446 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.995
    WAVPRE:  cpu time      0.2061: real time      0.2481
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135943.77 KBytes
  max/ min on nodes  :       6981.84       4334.83

    ORTHCH:  cpu time      0.2206: real time      0.2248
     LOOP+:  cpu time     10.3822: real time     10.4987


--------------------------------------- Iteration    266(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.7741: real time      2.8046
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8956: real time      2.9270

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1406897E+00  (-0.2722608E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0780536 magnetization 

  free energy =  -0.179886267972E+04  energy without entropy=  -0.179885195030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0220: real time      1.0292
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4341: real time      1.4440

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2480316E-02  (-0.2536628E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0737863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3830
  0.3830

  free energy =  -0.179886516003E+04  energy without entropy=  -0.179885632265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.1776: real time      1.1912
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5874: real time      1.6038

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4015090E-03  (-0.4423703E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0785629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3079
  0.3079  0.3079

  free energy =  -0.179886556154E+04  energy without entropy=  -0.179885482067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0816: real time      0.0826
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      0.8714: real time      0.8781
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2508: real time      1.2605

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.4543000E-04  (-0.6448347E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0785629 magnetization 

  free energy =  -0.179886560697E+04  energy without entropy=  -0.179885594668E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5830: real time      0.5862
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.86560697 eV

  energy  without entropy=    -1798.85594668  energy(sigma->0) =    -1798.86077683
 
 d Force =-0.1379333E+00[-0.183E+00,-0.926E-01]  d Energy =-0.1378298E+00-0.104E-03
 d Force =-0.3623134E+01[-0.389E+01,-0.336E+01]  d Ewald  =-0.3623139E+01 0.549E-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     5.131985    1.043713
  FORCE total and by dimension   18.077646    3.855027
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.865607  see above
  kinetic energy EKIN   =        10.687273
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.178334 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.1929: real time      0.2005
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135948.91 KBytes
  max/ min on nodes  :       6982.93       4333.92

    ORTHCH:  cpu time      0.2244: real time      0.2256
     LOOP+:  cpu time      8.5138: real time      8.5974


--------------------------------------- Iteration    267(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8544: real time      2.8751
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9774: real time      2.9989

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.1182773E+00  (-0.2382258E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0703262 magnetization 

  free energy =  -0.179874728419E+04  energy without entropy=  -0.179874078493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.0185: real time      1.0256
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4273: real time      1.4371

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2182605E-02  (-0.2269066E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0697026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8421
  0.8421

  free energy =  -0.179874946680E+04  energy without entropy=  -0.179874280185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.2118: real time      1.2209
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6239: real time      1.6355

 eigenvalue-minimisations  :  1734
 total energy-change (2. order) :-0.3471409E-03  (-0.3790317E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0697969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0610
  1.0610  1.0610

  free energy =  -0.179874981394E+04  energy without entropy=  -0.179874289907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.8571: real time      0.8634
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2145: real time      1.2243

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.3584487E-04  (-0.6149464E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0697969 magnetization 

  free energy =  -0.179874984978E+04  energy without entropy=  -0.179874313350E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6173: real time      0.6210
    FORCOR:  cpu time      0.1005: real time      0.1010
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.74984978 eV

  energy  without entropy=    -1798.74313350  energy(sigma->0) =    -1798.74649164
 
 d Force =-0.1156731E+00[-0.160E+00,-0.716E-01]  d Energy =-0.1157572E+00 0.840E-04
 d Force =-0.3433771E+01[-0.369E+01,-0.317E+01]  d Ewald  =-0.3433756E+01-0.156E-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     4.984548    1.047103
  FORCE total and by dimension   18.136355    3.908731
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.749850  see above
  kinetic energy EKIN   =        10.571760
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.178090 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1926: real time      0.1997
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135947.84 KBytes
  max/ min on nodes  :       6982.75       4333.28

    ORTHCH:  cpu time      0.2220: real time      0.2234
     LOOP+:  cpu time      8.6214: real time      8.6917


--------------------------------------- Iteration    268(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.9390: real time      2.9608
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0632: real time      3.0860

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.9303929E-01  (-0.2175883E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0650875 magnetization 

  free energy =  -0.179865677465E+04  energy without entropy=  -0.179865208653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2682: real time      0.2700
  RMM-DIIS:  cpu time      1.0614: real time      1.0714
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5095: real time      1.5226

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2037306E-02  (-0.2128040E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0619286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9402
  0.9402

  free energy =  -0.179865881195E+04  energy without entropy=  -0.179865588627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.2004: real time      1.2227
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6078: real time      1.6327

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.3113453E-03  (-0.3571400E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0650096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7383
  0.9138  0.5628

  free energy =  -0.179865912330E+04  energy without entropy=  -0.179865491297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0835: real time      0.0841
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      0.8578: real time      0.8642
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2364: real time      1.2452

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.3103355E-04  (-0.5711560E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0650096 magnetization 

  free energy =  -0.179865915433E+04  energy without entropy=  -0.179865561486E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5826: real time      0.5860
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.65915433 eV

  energy  without entropy=    -1798.65561486  energy(sigma->0) =    -1798.65738459
 
 d Force =-0.9059961E-01[-0.134E+00,-0.469E-01]  d Energy =-0.9069545E-01 0.958E-04
 d Force =-0.3203137E+01[-0.346E+01,-0.295E+01]  d Ewald  =-0.3203117E+01-0.194E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.833326    1.048778
  FORCE total and by dimension   18.165363    3.959383
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.659154  see above
  kinetic energy EKIN   =        10.481265
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.177889 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1914: real time      0.1992
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135950.87 KBytes
  max/ min on nodes  :       6983.55       4332.95

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.7589: real time      8.8462


--------------------------------------- Iteration    269(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7783: real time      2.7992
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9019: real time      2.9237

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.6616599E-01  (-0.2457927E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0592947 magnetization 

  free energy =  -0.179859295731E+04  energy without entropy=  -0.179859161865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2668: real time      0.2686
  RMM-DIIS:  cpu time      1.0746: real time      1.0823
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5215: real time      1.5322

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1882286E-02  (-0.1925701E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0583541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5965
  0.5965

  free energy =  -0.179859483960E+04  energy without entropy=  -0.179859367347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.1913: real time      1.2105
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5994: real time      1.6214

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3418619E-03  (-0.3465406E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0581389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  0.7810  0.7810

  free energy =  -0.179859518146E+04  energy without entropy=  -0.179859394969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      0.8307: real time      0.8367
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1860: real time      1.1944

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.3363220E-04  (-0.4678030E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0581389 magnetization 

  free energy =  -0.179859521509E+04  energy without entropy=  -0.179859392301E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0483: real time      0.0486
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5857: real time      0.5892
    FORCOR:  cpu time      0.1008: 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  =     -1798.59521509 eV

  energy  without entropy=    -1798.59392301  energy(sigma->0) =    -1798.59456905
 
 d Force =-0.6406020E-01[-0.107E+00,-0.206E-01]  d Energy =-0.6393924E-01-0.121E-03
 d Force =-0.2936968E+01[-0.319E+01,-0.268E+01]  d Ewald  =-0.2936938E+01-0.296E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.687052    1.048399
  FORCE total and by dimension   18.158802    3.999964
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.595215  see above
  kinetic energy EKIN   =        10.417234
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.177982 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1901: real time      0.1973
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135951.13 KBytes
  max/ min on nodes  :       6986.75       4333.89

    ORTHCH:  cpu time      0.2253: real time      0.2267
     LOOP+:  cpu time      8.5554: real time      8.6567


--------------------------------------- Iteration    270(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.7730: real time      2.7933
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8971: real time      2.9184

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3919019E-01  (-0.2658917E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0543049 magnetization 

  free energy =  -0.179855599127E+04  energy without entropy=  -0.179855575056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0883: real time      0.0888
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.0201: real time      1.0272
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4617: real time      1.4715

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1851935E-02  (-0.1920279E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0549773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4641
  0.4641

  free energy =  -0.179855784320E+04  energy without entropy=  -0.179855764725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0828
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      1.1884: real time      1.1969
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6183: real time      1.6315

 eigenvalue-minimisations  :  1762
 total energy-change (2. order) :-0.3422103E-03  (-0.3466107E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0553584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8930
  0.8930  0.8930

  free energy =  -0.179855818541E+04  energy without entropy=  -0.179855799223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      0.8597: real time      0.8655
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2144: real time      1.2224

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.2696247E-04  (-0.5322630E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0553584 magnetization 

  free energy =  -0.179855821238E+04  energy without entropy=  -0.179855801367E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5832: real time      0.5864
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.55821238 eV

  energy  without entropy=    -1798.55801367  energy(sigma->0) =    -1798.55811302
 
 d Force =-0.3715266E-01[-0.808E-01, 0.645E-02]  d Energy =-0.3700271E-01-0.150E-03
 d Force =-0.2643538E+01[-0.290E+01,-0.239E+01]  d Ewald  =-0.2643502E+01-0.360E-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     4.558332    1.045976
  FORCE total and by dimension   18.116835    4.035732
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.558212  see above
  kinetic energy EKIN   =        10.380031
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.178181 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   280.260
 mean temperature <T/S>/<1/S>  :   280.260

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.993
    WAVPRE:  cpu time      0.1940: real time      0.2073
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135951.14 KBytes
  max/ min on nodes  :       6987.99       4335.05

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.5361: real time      8.6133


--------------------------------------- Iteration    271(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0718: real time      0.0724
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.9220: real time      2.9423
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0627: real time      0.0630
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0708: real time      3.0920

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1330548E-01  (-0.2042063E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0523328 magnetization 

  free energy =  -0.179854487994E+04  energy without entropy=  -0.179854486897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.0193: real time      1.0268
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4320: real time      1.4422

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1699501E-02  (-0.1840258E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0520228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  0.7962

  free energy =  -0.179854657944E+04  energy without entropy=  -0.179854656662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.2618: real time      1.2800
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6729: real time      1.6935

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3974830E-03  (-0.4059291E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0520714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0063
  1.0063  1.0063

  free energy =  -0.179854697692E+04  energy without entropy=  -0.179854696340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0612
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      0.8593: real time      0.8652
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2143: real time      1.2234

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.3656684E-04  (-0.4938976E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0520714 magnetization 

  free energy =  -0.179854701349E+04  energy without entropy=  -0.179854700004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5820: real time      0.5855
    FORCOR:  cpu time      0.1028: real time      0.1032
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.54701349 eV

  energy  without entropy=    -1798.54700004  energy(sigma->0) =    -1798.54700677
 
 d Force =-0.1133667E-01[-0.555E-01, 0.328E-01]  d Energy =-0.1119889E-01-0.138E-03
 d Force =-0.2330560E+01[-0.259E+01,-0.207E+01]  d Ewald  =-0.2330520E+01-0.400E-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     4.454059    1.041489
  FORCE total and by dimension   18.039124    4.065964
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.547013  see above
  kinetic energy EKIN   =        10.368564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.178449 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1902: real time      0.1985
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135945.91 KBytes
  max/ min on nodes  :       6986.64       4333.77

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.7317: real time      8.8127


--------------------------------------- Iteration    272(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0893: real time      0.0900
    SETDIJ:  cpu time      0.0207: real time      0.0207
     EDDAV:  cpu time      2.8328: real time      2.8555
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9971: real time      3.0208

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1007546E-01  (-0.2719890E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0483756 magnetization 

  free energy =  -0.179855705239E+04  energy without entropy=  -0.179855705207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.0572: real time      1.0643
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4681: real time      1.4781

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1831681E-02  (-0.1909262E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0495923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  0.7943

  free energy =  -0.179855888407E+04  energy without entropy=  -0.179855888353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.1999: real time      1.2086
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6109: real time      1.6224

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.3353649E-03  (-0.3548575E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0501045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8467
  0.8467  0.8467

  free energy =  -0.179855921943E+04  energy without entropy=  -0.179855921881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2285: real time      0.2302
  RMM-DIIS:  cpu time      0.8732: real time      0.8793
    ORTHCH:  cpu time      0.0871: real time      0.0877
       DOS:  cpu time      0.0032: real time      0.0032
    --------------------------------------------
      LOOP:  cpu time      1.2633: real time      1.2721

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.3394027E-04  (-0.5096742E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0501045 magnetization 

  free energy =  -0.179855925337E+04  energy without entropy=  -0.179855925276E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0528: real time      0.0531
    FORLOC:  cpu time      0.0405: real time      0.0432
    FORNL :  cpu time      0.5831: real time      0.5863
    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  =     -1798.55925337 eV

  energy  without entropy=    -1798.55925276  energy(sigma->0) =    -1798.55925307
 
 d Force = 0.1209147E-01[-0.329E-01, 0.570E-01]  d Energy = 0.1223988E-01-0.148E-03
 d Force =-0.2006934E+01[-0.227E+01,-0.175E+01]  d Ewald  =-0.2006860E+01-0.739E-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     4.377254    1.035595
  FORCE total and by dimension   17.937031    4.090765
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.559253  see above
  kinetic energy EKIN   =        10.380463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.178790 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.1899: real time      0.1986
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135931.37 KBytes
  max/ min on nodes  :       6987.57       4333.13

    ORTHCH:  cpu time      0.2238: real time      0.2250
     LOOP+:  cpu time      8.6849: real time      8.7615


--------------------------------------- Iteration    273(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8071: real time      2.8377
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9306: real time      2.9621

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.3005486E-01  (-0.2301940E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0470401 magnetization 

  free energy =  -0.179858927429E+04  energy without entropy=  -0.179858927426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0620
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2351: real time      0.2365
  RMM-DIIS:  cpu time      1.0193: real time      1.0269
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4372: real time      1.4475

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1737721E-02  (-0.1781295E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0468135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7302
  0.7302

  free energy =  -0.179859101201E+04  energy without entropy=  -0.179859101198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      1.2056: real time      1.2145
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6147: real time      1.6262

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3890226E-03  (-0.3875196E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0468707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6465
  0.6465  0.6465

  free energy =  -0.179859140103E+04  energy without entropy=  -0.179859140100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0917: real time      0.0937
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2261: real time      0.2276
  RMM-DIIS:  cpu time      0.8320: real time      0.8378
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2186: real time      1.2281

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.3972062E-04  (-0.4474107E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0468707 magnetization 

  free energy =  -0.179859144075E+04  energy without entropy=  -0.179859144072E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5837: real time      0.5871
    FORCOR:  cpu time      0.1016: real time      0.1020
    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  =     -1798.59144075 eV

  energy  without entropy=    -1798.59144072  energy(sigma->0) =    -1798.59144074
 
 d Force = 0.3192531E-01[-0.142E-01, 0.781E-01]  d Energy = 0.3218738E-01-0.262E-03
 d Force =-0.1680883E+01[-0.195E+01,-0.142E+01]  d Ewald  =-0.1680780E+01-0.103E-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     4.330379    1.028340
  FORCE total and by dimension   17.811366    4.107592
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.591441  see above
  kinetic energy EKIN   =        10.412141
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.179300 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.1910: real time      0.1998
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135932.80 KBytes
  max/ min on nodes  :       6990.31       4333.14

    ORTHCH:  cpu time      0.2240: real time      0.2254
     LOOP+:  cpu time      8.5446: real time      8.6263


--------------------------------------- Iteration    274(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.9359: real time      2.9577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0604: real time      3.0832

 eigenvalue-minimisations  :  2988
 total energy-change (2. order) :-0.4519844E-01  (-0.1686229E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0430002 magnetization 

  free energy =  -0.179863659948E+04  energy without entropy=  -0.179863659947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2284: real time      0.2301
  RMM-DIIS:  cpu time      1.0593: real time      1.0667
    ORTHCH:  cpu time      0.0552: real time      0.0556
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4692: real time      1.4795

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1730295E-02  (-0.1769246E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0443332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4894
  0.4894

  free energy =  -0.179863832977E+04  energy without entropy=  -0.179863832977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.2282: real time      1.2381
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6399: real time      1.6526

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4258052E-03  (-0.4270385E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0450187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5950
  0.5950  0.5950

  free energy =  -0.179863875558E+04  energy without entropy=  -0.179863875557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0829
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2722: real time      0.2740
  RMM-DIIS:  cpu time      0.8182: real time      0.8242
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2214: real time      1.2508

 eigenvalue-minimisations  :  1134
 total energy-change (2. order) :-0.3067632E-04  (-0.4315582E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0450187 magnetization 

  free energy =  -0.179863878625E+04  energy without entropy=  -0.179863878625E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5869: real time      0.5903
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.63878625 eV

  energy  without entropy=    -1798.63878625  energy(sigma->0) =    -1798.63878625
 
 d Force = 0.4704565E-01[-0.639E-03, 0.947E-01]  d Energy = 0.4734550E-01-0.300E-03
 d Force =-0.1361337E+01[-0.163E+01,-0.109E+01]  d Ewald  =-0.1361207E+01-0.131E-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     4.314099    1.021030
  FORCE total and by dimension   17.684751    4.114227
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.638786  see above
  kinetic energy EKIN   =        10.458921
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.179865 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.1914: real time      0.1995
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135926.19 KBytes
  max/ min on nodes  :       6990.59       4331.21

    ORTHCH:  cpu time      0.2249: real time      0.2263
     LOOP+:  cpu time      8.7380: real time      8.8321


--------------------------------------- Iteration    275(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0940: real time      0.0947
    SETDIJ:  cpu time      0.0138: real time      0.0138
     EDDAV:  cpu time      3.0167: real time      3.0404
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1782: real time      3.2029

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.5529012E-01  (-0.2607980E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0423317 magnetization 

  free energy =  -0.179869404570E+04  energy without entropy=  -0.179869404570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0645: real time      1.0718
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4740: real time      1.4840

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1651404E-02  (-0.1703779E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0418179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5157
  0.5157

  free energy =  -0.179869569710E+04  energy without entropy=  -0.179869569710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2276: real time      0.2292
  RMM-DIIS:  cpu time      1.2007: real time      1.2097
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0518: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6103: real time      1.6221

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3540413E-03  (-0.3539627E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0416255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  0.7994  0.7994

  free energy =  -0.179869605114E+04  energy without entropy=  -0.179869605114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0903: real time      0.0908
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2255: real time      0.2270
  RMM-DIIS:  cpu time      0.8584: real time      0.8648
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2433: real time      1.2521

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.3008362E-04  (-0.4669025E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0416255 magnetization 

  free energy =  -0.179869608123E+04  energy without entropy=  -0.179869608123E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5826: real time      0.5862
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.69608123 eV

  energy  without entropy=    -1798.69608123  energy(sigma->0) =    -1798.69608123
 
 d Force = 0.5701186E-01[ 0.780E-02, 0.106E+00]  d Energy = 0.5729498E-01-0.283E-03
 d Force =-0.1054134E+01[-0.133E+01,-0.778E+00]  d Ewald  =-0.1053975E+01-0.159E-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     4.330137    1.014232
  FORCE total and by dimension   17.567008    4.108074
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.696081  see above
  kinetic energy EKIN   =        10.515677
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.180404 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1846: real time      0.2192
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135930.86 KBytes
  max/ min on nodes  :       6992.94       4331.55

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.8460: real time      8.9470


--------------------------------------- Iteration    276(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.9056: real time      2.9271
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0319: real time      3.0543

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.6010193E-01  (-0.1648630E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0372088 magnetization 

  free energy =  -0.179875615308E+04  energy without entropy=  -0.179875615308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2276: real time      0.2293
  RMM-DIIS:  cpu time      1.0161: real time      1.0337
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4261: real time      1.4465

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1511814E-02  (-0.1592406E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0389312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6600
  0.6600

  free energy =  -0.179875766489E+04  energy without entropy=  -0.179875766489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      1.2053: real time      1.2146
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6136: real time      1.6258

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3626214E-03  (-0.3697376E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0398480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  0.7773  0.7773

  free energy =  -0.179875802751E+04  energy without entropy=  -0.179875802751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0645
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.3668: real time      1.3773
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.7238: real time      1.7418

 eigenvalue-minimisations  :  1143
 total energy-change (2. order) :-0.2242909E-04  (-0.4222554E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0398480 magnetization 

  free energy =  -0.179875804994E+04  energy without entropy=  -0.179875804994E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5787: real time      0.5822
    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  =     -1798.75804994 eV

  energy  without entropy=    -1798.75804994  energy(sigma->0) =    -1798.75804994
 
 d Force = 0.6175444E-01[ 0.109E-01, 0.113E+00]  d Energy = 0.6196871E-01-0.214E-03
 d Force =-0.7636462E+00[-0.105E+01,-0.481E+00]  d Ewald  =-0.7634649E+00-0.181E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.381022    1.009643
  FORCE total and by dimension   17.487525    4.086437
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.758050  see above
  kinetic energy EKIN   =        10.577234
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.180816 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1902: real time      0.2016
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135924.03 KBytes
  max/ min on nodes  :       6994.10       4329.56

    ORTHCH:  cpu time      0.2255: real time      0.2270
     LOOP+:  cpu time      9.1326: real time      9.2285


--------------------------------------- Iteration    277(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7594: real time      2.7815
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8848: real time      2.9078

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5996838E-01  (-0.2633222E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0370451 magnetization 

  free energy =  -0.179881799589E+04  energy without entropy=  -0.179881799589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0858: real time      0.0863
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0235: real time      1.0307
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4592: real time      1.4691

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1693667E-02  (-0.1735256E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0366046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7399
  0.7399

  free energy =  -0.179881968956E+04  energy without entropy=  -0.179881968956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.2075: real time      1.2157
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.6161: real time      1.6270

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3527131E-03  (-0.3544964E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0364958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6860
  0.6860  0.6860

  free energy =  -0.179882004227E+04  energy without entropy=  -0.179882004227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.8878: real time      0.8940
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2453: real time      1.2539

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.3977095E-04  (-0.4764292E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0364958 magnetization 

  free energy =  -0.179882008204E+04  energy without entropy=  -0.179882008204E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5844: real time      0.5879
    FORCOR:  cpu time      0.1024: real time      0.1030
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.82008204 eV

  energy  without entropy=    -1798.82008204  energy(sigma->0) =    -1798.82008204
 
 d Force = 0.6179596E-01[ 0.947E-02, 0.114E+00]  d Energy = 0.6203210E-01-0.236E-03
 d Force =-0.4909509E+00[-0.779E+00,-0.203E+00]  d Ewald  =-0.4907645E+00-0.186E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0808


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.473140    1.008106
  FORCE total and by dimension   17.460916    4.050008
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.820082  see above
  kinetic energy EKIN   =        10.638921
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.181161 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1850: real time      0.2139
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135927.01 KBytes
  max/ min on nodes  :       6995.72       4329.20

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.5449: real time      8.6408


--------------------------------------- Iteration    278(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8213: real time      2.8418
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9444: real time      2.9658

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5660478E-01  (-0.2120557E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0328254 magnetization 

  free energy =  -0.179887664705E+04  energy without entropy=  -0.179887664705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0615
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2403: real time      0.2418
  RMM-DIIS:  cpu time      1.0505: real time      1.0578
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4733: real time      1.4838

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1771340E-02  (-0.1821712E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0343304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6639
  0.6639

  free energy =  -0.179887841839E+04  energy without entropy=  -0.179887841839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0615
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.2151: real time      1.2237
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6255: real time      1.6374

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4161002E-03  (-0.4143348E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0350999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5526
  0.5526  0.5526

  free energy =  -0.179887883449E+04  energy without entropy=  -0.179887883449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.8681: real time      0.8749
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2246: real time      1.2338

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.4083119E-04  (-0.4869995E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0350999 magnetization 

  free energy =  -0.179887887532E+04  energy without entropy=  -0.179887887532E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0509: real time      0.0511
    FORNL :  cpu time      0.5767: real time      0.5801
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1798.87887532 eV

  energy  without entropy=    -1798.87887532  energy(sigma->0) =    -1798.87887532
 
 d Force = 0.5848372E-01[ 0.514E-02, 0.112E+00]  d Energy = 0.5879328E-01-0.310E-03
 d Force =-0.2354114E+00[-0.528E+00, 0.575E-01]  d Ewald  =-0.2352314E+00-0.180E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.607598    1.010360
  FORCE total and by dimension   17.499949    3.995583
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.878875  see above
  kinetic energy EKIN   =        10.697413
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.181462 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1931: real time      0.2017
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135925.36 KBytes
  max/ min on nodes  :       6998.49       4328.70

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.6223: real time      8.6944


--------------------------------------- Iteration    279(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8854: real time      2.9068
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0098: real time      3.0323

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.5204464E-01  (-0.2276222E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0337628 magnetization 

  free energy =  -0.179893087913E+04  energy without entropy=  -0.179893087913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      1.0243: real time      1.0315
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4460

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1704925E-02  (-0.1773218E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0327020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5104
  0.5104

  free energy =  -0.179893258406E+04  energy without entropy=  -0.179893258406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2327: real time      0.2343
  RMM-DIIS:  cpu time      1.3009: real time      1.3180
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7131: real time      1.7330

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3632476E-03  (-0.3652159E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0321955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6579
  0.6579  0.6579

  free energy =  -0.179893294730E+04  energy without entropy=  -0.179893294730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.8369: real time      0.8431
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1947: real time      1.2032

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.2987931E-04  (-0.4745383E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0321955 magnetization 

  free energy =  -0.179893297718E+04  energy without entropy=  -0.179893297718E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5777: real time      0.5915
    FORCOR:  cpu time      0.1048: real time      0.1052
    FORHAR:  cpu time      0.0499: real time      0.0725
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.93297718 eV

  energy  without entropy=    -1798.93297718  energy(sigma->0) =    -1798.93297718
 
 d Force = 0.5379835E-01[ 0.304E-04, 0.108E+00]  d Energy = 0.5410186E-01-0.304E-03
 d Force = 0.5850851E-02[-0.290E+00, 0.302E+00]  d Ewald  = 0.6003673E-02-0.153E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.784876    1.016914
  FORCE total and by dimension   17.613475    4.046321
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.932977  see above
  kinetic energy EKIN   =        10.751349
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.181628 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1844: real time      0.2217
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135916.09 KBytes
  max/ min on nodes  :       6999.65       4328.78

    ORTHCH:  cpu time      0.2246: real time      0.2260
     LOOP+:  cpu time      8.6888: real time      8.8305


--------------------------------------- Iteration    280(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7355: real time      2.7557
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8618: real time      2.8830

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4832329E-01  (-0.2159693E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0285837 magnetization 

  free energy =  -0.179898127060E+04  energy without entropy=  -0.179898127060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0217: real time      1.0290
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4303: real time      1.4402

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1589851E-02  (-0.1679946E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0301171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5513
  0.5513

  free energy =  -0.179898286045E+04  energy without entropy=  -0.179898286045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0949
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.2075: real time      1.2165
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6517: real time      1.6647

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3466307E-03  (-0.3495399E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0310110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8135
  0.8135  0.8135

  free energy =  -0.179898320708E+04  energy without entropy=  -0.179898320708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.8503: real time      0.8562
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2075: real time      1.2158

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.2506786E-04  (-0.4946008E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0310110 magnetization 

  free energy =  -0.179898323215E+04  energy without entropy=  -0.179898323215E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5840: real time      0.5873
    FORCOR:  cpu time      0.1010: 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  =     -1798.98323215 eV

  energy  without entropy=    -1798.98323215  energy(sigma->0) =    -1798.98323215
 
 d Force = 0.5001329E-01[-0.353E-02, 0.104E+00]  d Energy = 0.5025496E-01-0.242E-03
 d Force = 0.2362291E+00[-0.618E-01, 0.534E+00]  d Ewald  = 0.2363398E+00-0.111E-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     5.021688    1.027557
  FORCE total and by dimension   17.797817    4.282333
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.983232  see above
  kinetic energy EKIN   =        10.801626
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.181607 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   273.234
 mean temperature <T/S>/<1/S>  :   273.234

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1959: real time      0.2076
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135905.83 KBytes
  max/ min on nodes  :       7000.36       4327.70

    ORTHCH:  cpu time      0.2230: real time      0.2247
     LOOP+:  cpu time      8.5004: real time      8.5752


--------------------------------------- Iteration    281(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7550: real time      2.7746
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8806: real time      2.9013

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.4685395E-01  (-0.3101754E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0293507 magnetization 

  free energy =  -0.179903006103E+04  energy without entropy=  -0.179903006103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0612
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.0223: real time      1.0296
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4368: real time      1.4469

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1901763E-02  (-0.1980499E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0288231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6612
  0.6612

  free energy =  -0.179903196280E+04  energy without entropy=  -0.179903196280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.2802: real time      1.3133
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6911: real time      1.7268

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4049101E-03  (-0.4058152E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0287233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8047
  0.8047  0.8047

  free energy =  -0.179903236771E+04  energy without entropy=  -0.179903236771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0610
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      0.8973: real time      0.9033
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      1.2552: real time      1.2643

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.3609280E-04  (-0.5616375E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0287233 magnetization 

  free energy =  -0.179903240380E+04  energy without entropy=  -0.179903240380E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0539: real time      0.0541
    FORNL :  cpu time      0.6210: real time      0.6244
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.03240380 eV

  energy  without entropy=    -1799.03240380  energy(sigma->0) =    -1799.03240380
 
 d Force = 0.4900199E-01[-0.410E-02, 0.102E+00]  d Energy = 0.4917165E-01-0.170E-03
 d Force = 0.4591319E+00[ 0.161E+00, 0.758E+00]  d Ewald  = 0.4591840E+00-0.521E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: 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     5.252977    1.041317
  FORCE total and by dimension   18.036144    4.497171
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.032404  see above
  kinetic energy EKIN   =        10.850992
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.181412 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.1881: real time      0.1982
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135911.08 KBytes
  max/ min on nodes  :       7002.98       4327.34

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.6594: real time      8.7576


--------------------------------------- Iteration    282(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.9299: real time      2.9512
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0554: real time      3.0776

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5023040E-01  (-0.2536245E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0267046 magnetization 

  free energy =  -0.179908259810E+04  energy without entropy=  -0.179908259810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.0248: real time      1.0315
    ORTHCH:  cpu time      0.0560: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4369: real time      1.4464

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2074621E-02  (-0.2119483E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0275813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7158
  0.7158

  free energy =  -0.179908467272E+04  energy without entropy=  -0.179908467272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.2248: real time      1.2330
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6338: real time      1.6446

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5349314E-03  (-0.5294046E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0279868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6930
  0.6930  0.6930

  free energy =  -0.179908520765E+04  energy without entropy=  -0.179908520765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1030: real time      0.1036
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2257: real time      0.2273
  RMM-DIIS:  cpu time      0.8540: real time      0.8597
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2518: real time      1.2599

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.4789486E-04  (-0.5627159E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0279868 magnetization 

  free energy =  -0.179908525555E+04  energy without entropy=  -0.179908525555E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0386: real time      0.0388
    FORNL :  cpu time      0.5840: real time      0.5872
    FORCOR:  cpu time      0.1024: real time      0.1027
    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  =     -1799.08525555 eV

  energy  without entropy=    -1799.08525555  energy(sigma->0) =    -1799.08525555
 
 d Force = 0.5260243E-01[ 0.757E-03, 0.104E+00]  d Energy = 0.5285175E-01-0.249E-03
 d Force = 0.6765094E+00[ 0.378E+00, 0.975E+00]  d Ewald  = 0.6765051E+00 0.427E-05


--------------------------------------------------------------------------------------------------------


    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     5.515278    1.056743
  FORCE total and by dimension   18.303326    4.678240
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.085256  see above
  kinetic energy EKIN   =        10.904016
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.181240 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.1939: real time      0.2015
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135906.25 KBytes
  max/ min on nodes  :       7004.06       4326.18

    ORTHCH:  cpu time      0.2240: real time      0.2252
     LOOP+:  cpu time      8.7262: real time      8.7955


--------------------------------------- Iteration    283(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8557: real time      2.8847
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9804: real time      3.0103

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.6032575E-01  (-0.2803342E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0271730 magnetization 

  free energy =  -0.179914553341E+04  energy without entropy=  -0.179914553341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.0203: real time      1.0272
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4307: real time      1.4400

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1799145E-02  (-0.1854615E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0265308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6696
  0.6696

  free energy =  -0.179914733255E+04  energy without entropy=  -0.179914733255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.2276: real time      1.2378
    ORTHCH:  cpu time      0.0578: real time      0.0637
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6435: real time      1.6626

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4025569E-03  (-0.4030747E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0262469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6150
  0.6150  0.6150

  free energy =  -0.179914773511E+04  energy without entropy=  -0.179914773511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0642
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2320: real time      0.2334
  RMM-DIIS:  cpu time      0.8421: real time      0.8479
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2027: real time      1.2142

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.3843902E-04  (-0.4859988E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0262469 magnetization 

  free energy =  -0.179914777355E+04  energy without entropy=  -0.179914777355E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5835: real time      0.5870
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.14777355 eV

  energy  without entropy=    -1799.14777355  energy(sigma->0) =    -1799.14777355
 
 d Force = 0.6229438E-01[ 0.119E-01, 0.113E+00]  d Energy = 0.6251800E-01-0.224E-03
 d Force = 0.8882331E+00[ 0.591E+00, 0.119E+01]  d Ewald  = 0.8881670E+00 0.661E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.763283    1.071459
  FORCE total and by dimension   18.558220    4.813714
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.147774  see above
  kinetic energy EKIN   =        10.966719
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.181055 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1916: real time      0.1988
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135899.52 KBytes
  max/ min on nodes  :       7005.37       4326.40

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.5999: real time      8.6878


--------------------------------------- Iteration    284(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7499: real time      2.7700
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8726: real time      2.8936

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7595045E-01  (-0.2910938E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0242033 magnetization 

  free energy =  -0.179922368556E+04  energy without entropy=  -0.179922368556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0831
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0197: real time      1.0270
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4526: real time      1.4627

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1781961E-02  (-0.1832856E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0252154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5579
  0.5579

  free energy =  -0.179922546752E+04  energy without entropy=  -0.179922546752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.2247: real time      1.2333
    ORTHCH:  cpu time      0.0874: real time      0.0878
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0539: real time      0.0545
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6685: real time      1.6800

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4183403E-03  (-0.4181834E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0257227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6866
  0.6866  0.6866

  free energy =  -0.179922588586E+04  energy without entropy=  -0.179922588586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0265: real time      0.0266
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      0.8379: real time      0.8438
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2116: real time      1.2198

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.3623149E-04  (-0.5043399E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0257227 magnetization 

  free energy =  -0.179922592209E+04  energy without entropy=  -0.179922592209E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5837: real time      0.5874
    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  =     -1799.22592209 eV

  energy  without entropy=    -1799.22592209  energy(sigma->0) =    -1799.22592209
 
 d Force = 0.7793121E-01[ 0.288E-01, 0.127E+00]  d Energy = 0.7814855E-01-0.217E-03
 d Force = 0.1090378E+01[ 0.793E+00, 0.139E+01]  d Ewald  = 0.1090260E+01 0.117E-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     5.964385    1.083554
  FORCE total and by dimension   18.767707    4.900442
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.225922  see above
  kinetic energy EKIN   =        11.044975
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.180947 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1836: real time      0.2277
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135895.02 KBytes
  max/ min on nodes  :       7006.05       4323.98

    ORTHCH:  cpu time      0.2840: real time      0.2856
     LOOP+:  cpu time      8.6030: real time      8.7088


--------------------------------------- Iteration    285(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7513: real time      2.7713
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8753: real time      2.8962

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9627433E-01  (-0.2611925E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0249748 magnetization 

  free energy =  -0.179932216019E+04  energy without entropy=  -0.179932216019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0194: real time      1.0264
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0171: real time      0.0172
    CHARGE:  cpu time      0.0778: real time      0.0780
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4730: real time      1.4829

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1886904E-02  (-0.1972326E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0244792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6047
  0.6047

  free energy =  -0.179932404709E+04  energy without entropy=  -0.179932404709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0615
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2879: real time      0.2896
  RMM-DIIS:  cpu time      1.2471: real time      1.2562
    ORTHCH:  cpu time      0.0677: real time      0.0680
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7267: real time      1.7397

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4805715E-03  (-0.4797705E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0244238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  0.7822  0.7822

  free energy =  -0.179932452767E+04  energy without entropy=  -0.179932452767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2426: real time      0.2442
  RMM-DIIS:  cpu time      0.8587: real time      0.8652
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2282: real time      1.2373

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.3207401E-04  (-0.5590677E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0244238 magnetization 

  free energy =  -0.179932455974E+04  energy without entropy=  -0.179932455974E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5834: real time      0.5869
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.32455974 eV

  energy  without entropy=    -1799.32455974  energy(sigma->0) =    -1799.32455974
 
 d Force = 0.9835962E-01[ 0.502E-01, 0.147E+00]  d Energy = 0.9863765E-01-0.278E-03
 d Force = 0.1275674E+01[ 0.978E+00, 0.157E+01]  d Ewald  = 0.1275544E+01 0.130E-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     6.084615    1.090971
  FORCE total and by dimension   18.896170    5.012307
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.324560  see above
  kinetic energy EKIN   =        11.143504
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.181056 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1912: real time      0.1983
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135892.12 KBytes
  max/ min on nodes  :       7006.35       4325.55

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.6459: real time      8.7351


--------------------------------------- Iteration    286(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8067: real time      2.8276
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9301: real time      2.9518

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1193129E+00  (-0.2695848E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0223403 magnetization 

  free energy =  -0.179944384056E+04  energy without entropy=  -0.179944384056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2324: real time      0.2341
  RMM-DIIS:  cpu time      1.0238: real time      1.0308
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0846: real time      0.0850
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4693: real time      1.4793

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1775258E-02  (-0.1833521E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0237137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6549
  0.6549

  free energy =  -0.179944561581E+04  energy without entropy=  -0.179944561581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0765
    SETDIJ:  cpu time      0.0222: real time      0.0223
    EDDIAG:  cpu time      0.2461: real time      0.2476
  RMM-DIIS:  cpu time      1.2078: real time      1.2167
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6610: real time      1.6727

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3967558E-03  (-0.3943487E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0243848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7561
  0.7561  0.7561

  free energy =  -0.179944601257E+04  energy without entropy=  -0.179944601257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2307
  RMM-DIIS:  cpu time      0.8344: real time      0.8507
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1915: real time      1.2105

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.3609225E-04  (-0.5111502E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0243848 magnetization 

  free energy =  -0.179944604866E+04  energy without entropy=  -0.179944604866E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5822: real time      0.5854
    FORCOR:  cpu time      0.0990: real time      0.1038
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.44604866 eV

  energy  without entropy=    -1799.44604866  energy(sigma->0) =    -1799.44604866
 
 d Force = 0.1212438E+00[ 0.732E-01, 0.169E+00]  d Energy = 0.1214889E+00-0.245E-03
 d Force = 0.1433553E+01[ 0.113E+01, 0.173E+01]  d Ewald  = 0.1433421E+01 0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.094057    1.092333
  FORCE total and by dimension   18.919766    5.126796
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.446049  see above
  kinetic energy EKIN   =        11.264716
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.181332 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1833: real time      0.2212
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135899.66 KBytes
  max/ min on nodes  :       7011.09       4321.42

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.5853: real time      8.7004


--------------------------------------- Iteration    287(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7792: real time      2.7999
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9023: real time      2.9240

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1413169E+00  (-0.2216201E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0236436 magnetization 

  free energy =  -0.179958732942E+04  energy without entropy=  -0.179958732942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.0228: real time      1.0301
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4318: real time      1.4418

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1721598E-02  (-0.1775947E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0235720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6587
  0.6587

  free energy =  -0.179958905102E+04  energy without entropy=  -0.179958905102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1128: real time      0.1152
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.2136: real time      1.2229
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.6760: real time      1.6896

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3697207E-03  (-0.3711650E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0235726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6654
  0.6654  0.6654

  free energy =  -0.179958942074E+04  energy without entropy=  -0.179958942074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      0.8331: real time      0.8387
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1894: real time      1.1973

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) :-0.3121416E-04  (-0.4521130E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0235726 magnetization 

  free energy =  -0.179958945195E+04  energy without entropy=  -0.179958945195E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5821: real time      0.5855
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.58945195 eV

  energy  without entropy=    -1799.58945195  energy(sigma->0) =    -1799.58945195
 
 d Force = 0.1431356E+00[ 0.942E-01, 0.192E+00]  d Energy = 0.1434033E+00-0.268E-03
 d Force = 0.1552125E+01[ 0.125E+01, 0.186E+01]  d Ewald  = 0.1552021E+01 0.104E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.968184    1.086872
  FORCE total and by dimension   18.825168    5.083404
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.589452  see above
  kinetic energy EKIN   =        11.407598
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.181854 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1926: real time      0.1992
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135906.28 KBytes
  max/ min on nodes  :       7012.09       4320.96

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      8.5396: real time      8.6099


--------------------------------------- Iteration    288(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8592: real time      2.8827
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9837: real time      3.0081

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1583401E+00  (-0.2394276E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0218547 magnetization 

  free energy =  -0.179974776086E+04  energy without entropy=  -0.179974776086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2351: real time      0.2367
  RMM-DIIS:  cpu time      1.0546: real time      1.0622
    ORTHCH:  cpu time      0.0566: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4705: real time      1.4810

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1858863E-02  (-0.1921626E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0232925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6224
  0.6224

  free energy =  -0.179974961972E+04  energy without entropy=  -0.179974961972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2368: real time      0.2384
  RMM-DIIS:  cpu time      1.2150: real time      1.2242
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6332: real time      1.6452

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4205286E-03  (-0.4217447E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0239408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6515
  0.6515  0.6515

  free energy =  -0.179975004025E+04  energy without entropy=  -0.179975004025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.1050
    SETDIJ:  cpu time      0.0184: real time      0.0185
    EDDIAG:  cpu time      0.2546: real time      0.2563
  RMM-DIIS:  cpu time      0.8583: real time      0.8645
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2508: real time      1.3018

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.3422341E-04  (-0.5075500E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0239408 magnetization 

  free energy =  -0.179975007448E+04  energy without entropy=  -0.179975007447E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5839: real time      0.5877
    FORCOR:  cpu time      0.1002: real time      0.1005
    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  =     -1799.75007448 eV

  energy  without entropy=    -1799.75007447  energy(sigma->0) =    -1799.75007447
 
 d Force = 0.1602431E+00[ 0.109E+00, 0.211E+00]  d Energy = 0.1606225E+00-0.379E-03
 d Force = 0.1619788E+01[ 0.131E+01, 0.193E+01]  d Ewald  = 0.1619719E+01 0.690E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1250: real time      0.1255


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.693524    1.075220
  FORCE total and by dimension   18.623354    4.876866
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.750074  see above
  kinetic energy EKIN   =        11.567391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.182683 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.2040: real time      0.2105
    FEWALD:  cpu time      0.0117: real time      0.0118

 real space projection operators:
  total allocation   :     135897.66 KBytes
  max/ min on nodes  :       7013.90       4321.78

    ORTHCH:  cpu time      0.2548: real time      0.2562
     LOOP+:  cpu time      8.7777: real time      8.8933


--------------------------------------- Iteration    289(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0613
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8370: real time      2.8585
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9619: real time      2.9843

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1670558E+00  (-0.2767109E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0237305 magnetization 

  free energy =  -0.179991709609E+04  energy without entropy=  -0.179991709603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0213: real time      1.0285
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4334: real time      1.4431

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2055122E-02  (-0.2142916E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0239425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5819
  0.5819

  free energy =  -0.179991915122E+04  energy without entropy=  -0.179991915114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.2146: real time      1.2232
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6233: real time      1.6346

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4487915E-03  (-0.4529132E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0241534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6849
  0.6849  0.6849

  free energy =  -0.179991960001E+04  energy without entropy=  -0.179991959994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0879
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      0.8595: real time      0.8655
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2419: real time      1.2504

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3066578E-04  (-0.5685343E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0241534 magnetization 

  free energy =  -0.179991963067E+04  energy without entropy=  -0.179991963061E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5817: real time      0.5851
    FORCOR:  cpu time      0.1007: real time      0.1012
    FORHAR:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.91963067 eV

  energy  without entropy=    -1799.91963061  energy(sigma->0) =    -1799.91963064
 
 d Force = 0.1690715E+00[ 0.115E+00, 0.223E+00]  d Energy = 0.1695562E+00-0.485E-03
 d Force = 0.1627832E+01[ 0.131E+01, 0.195E+01]  d Ewald  = 0.1627808E+01 0.243E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1236: real time      0.1241


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.267238    1.058443
  FORCE total and by dimension   18.332767    4.513789
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.919631  see above
  kinetic energy EKIN   =        11.735869
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.183762 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.972 BETA=-0.980
    WAVPRE:  cpu time      0.2081: real time      0.2164
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135895.85 KBytes
  max/ min on nodes  :       7015.12       4321.88

    ORTHCH:  cpu time      0.2791: real time      0.2806
     LOOP+:  cpu time      8.7211: real time      8.7920


--------------------------------------- Iteration    290(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7571: real time      2.7872
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8798: real time      2.9108

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1648966E+00  (-0.2656918E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0227419 magnetization 

  free energy =  -0.180008449658E+04  energy without entropy=  -0.180008449578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0244: real time      1.0315
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4368: real time      1.4465

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2152336E-02  (-0.2247888E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0243873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5693
  0.5693

  free energy =  -0.180008664891E+04  energy without entropy=  -0.180008664813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.2132: real time      1.2229
    ORTHCH:  cpu time      0.0578: real time      0.0582
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6256: real time      1.6379

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4591226E-03  (-0.4654116E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0253174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7171
  0.7171  0.7171

  free energy =  -0.180008710803E+04  energy without entropy=  -0.180008710727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0981
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2270: real time      0.2286
  RMM-DIIS:  cpu time      0.8877: real time      0.8940
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2471: real time      1.2919

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2830946E-04  (-0.5941893E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0253174 magnetization 

  free energy =  -0.180008713634E+04  energy without entropy=  -0.180008713559E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5835: real time      0.5867
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.08713634 eV

  energy  without entropy=    -1800.08713559  energy(sigma->0) =    -1800.08713597
 
 d Force = 0.1669663E+00[ 0.110E+00, 0.224E+00]  d Energy = 0.1675057E+00-0.539E-03
 d Force = 0.1571919E+01[ 0.124E+01, 0.190E+01]  d Ewald  = 0.1571930E+01-0.116E-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     4.701309    1.039020
  FORCE total and by dimension   17.996350    4.146585
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.087136  see above
  kinetic energy EKIN   =        11.902188
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.184948 eV

  maximum distance moved by ions :      0.21E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   291.827
 mean temperature <T/S>/<1/S>  :   291.827

 Prediction of Wavefunctions ALPHA= 1.970 BETA=-0.978
    WAVPRE:  cpu time      0.1955: real time      0.2087
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135899.38 KBytes
  max/ min on nodes  :       7016.76       4320.70

    ORTHCH:  cpu time      0.2246: real time      0.2258
     LOOP+:  cpu time      8.5372: real time      8.6580


--------------------------------------- Iteration    291(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7942: real time      2.8144
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9198: real time      2.9407

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1504508E+00  (-0.3161853E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0256628 magnetization 

  free energy =  -0.180023755882E+04  energy without entropy=  -0.180023755160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0928: real time      0.0933
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2257: real time      0.2271
  RMM-DIIS:  cpu time      1.0203: real time      1.0273
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4620: real time      1.4715

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2304708E-02  (-0.2393525E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0263784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5597
  0.5597

  free energy =  -0.180023986353E+04  energy without entropy=  -0.180023985602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2280: real time      0.2300
  RMM-DIIS:  cpu time      1.2418: real time      1.2514
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6495: real time      1.6622

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4459067E-03  (-0.4536090E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0268905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6994
  0.6994  0.6994

  free energy =  -0.180024030944E+04  energy without entropy=  -0.180024030207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2260: real time      0.2297
  RMM-DIIS:  cpu time      0.8763: real time      0.8823
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2314: real time      1.2419

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.2928833E-04  (-0.6027937E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0268905 magnetization 

  free energy =  -0.180024033872E+04  energy without entropy=  -0.180024033153E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0522
    FORLOC:  cpu time      0.0505: real time      0.0506
    FORNL :  cpu time      0.6201: real time      0.6236
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.24033872 eV

  energy  without entropy=    -1800.24033153  energy(sigma->0) =    -1800.24033513
 
 d Force = 0.1527384E+00[ 0.922E-01, 0.213E+00]  d Energy = 0.1532024E+00-0.464E-03
 d Force = 0.1454172E+01[ 0.112E+01, 0.179E+01]  d Ewald  = 0.1454199E+01-0.262E-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     4.303730    1.019859
  FORCE total and by dimension   17.664480    3.807980
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.240339  see above
  kinetic energy EKIN   =        12.054321
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.186017 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 1.971 BETA=-0.979
    WAVPRE:  cpu time      0.1877: real time      0.2244
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135912.92 KBytes
  max/ min on nodes  :       7018.67       4319.40

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.6508: real time      8.7501


--------------------------------------- Iteration    292(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8678: real time      2.8889
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9921: real time      3.0141

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1243242E+00  (-0.2729296E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0275334 magnetization 

  free energy =  -0.180036463368E+04  energy without entropy=  -0.180036457656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2610: real time      0.2628
  RMM-DIIS:  cpu time      1.0199: real time      1.0273
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4626: real time      1.4730

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2456894E-02  (-0.2523090E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0288418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5062
  0.5062

  free energy =  -0.180036709057E+04  energy without entropy=  -0.180036703538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.2634: real time      1.2740
    ORTHCH:  cpu time      0.0547: real time      0.0550
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6718: real time      1.6860

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4862084E-03  (-0.4961515E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0294811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6529
  0.6529  0.6529

  free energy =  -0.180036757678E+04  energy without entropy=  -0.180036752255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0610
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8749: real time      0.8816
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2321: real time      1.2413

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.3341090E-04  (-0.6348868E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0294811 magnetization 

  free energy =  -0.180036761019E+04  energy without entropy=  -0.180036755639E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5869: real time      0.5904
    FORCOR:  cpu time      0.1013: real time      0.1018
    FORHAR:  cpu time      0.0499: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.36761019 eV

  energy  without entropy=    -1800.36755639  energy(sigma->0) =    -1800.36758329
 
 d Force = 0.1267069E+00[ 0.627E-01, 0.191E+00]  d Energy = 0.1272715E+00-0.565E-03
 d Force = 0.1283174E+01[ 0.944E+00, 0.162E+01]  d Ewald  = 0.1283201E+01-0.273E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.870452    1.003697
  FORCE total and by dimension   17.384550    3.423158
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.367610  see above
  kinetic energy EKIN   =        12.180550
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.187060 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.982
    WAVPRE:  cpu time      0.1943: real time      0.2173
    FEWALD:  cpu time      0.0113: real time      0.0113

 real space projection operators:
  total allocation   :     135907.52 KBytes
  max/ min on nodes  :       7017.87       4318.28

    ORTHCH:  cpu time      0.2530: real time      0.2544
     LOOP+:  cpu time      8.7423: real time      8.8320


--------------------------------------- Iteration    293(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.7434: real time      2.7635
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8694: real time      2.8904

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8803523E-01  (-0.3159950E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0318743 magnetization 

  free energy =  -0.180045561201E+04  energy without entropy=  -0.180045530319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2392: real time      0.2409
  RMM-DIIS:  cpu time      1.0681: real time      1.0761
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4882: real time      1.4991

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2718931E-02  (-0.2790378E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0325304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5338
  0.5338

  free energy =  -0.180045833094E+04  energy without entropy=  -0.180045803543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.1885: real time      1.2138
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5971: real time      1.6252

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4881700E-03  (-0.4937229E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0330571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7416
  0.7416  0.7416

  free energy =  -0.180045881911E+04  energy without entropy=  -0.180045852940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      0.9003: real time      0.9067
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2562: real time      1.2649

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.4263740E-04  (-0.7237371E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0330571 magnetization 

  free energy =  -0.180045886175E+04  energy without entropy=  -0.180045857381E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5821: real time      0.5855
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.45886175 eV

  energy  without entropy=    -1800.45857381  energy(sigma->0) =    -1800.45871778
 
 d Force = 0.9065210E-01[ 0.239E-01, 0.157E+00]  d Energy = 0.9125156E-01-0.599E-03
 d Force = 0.1073473E+01[ 0.735E+00, 0.141E+01]  d Ewald  = 0.1073489E+01-0.158E-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     3.389702    0.992640
  FORCE total and by dimension   17.193026    2.991180
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.458862  see above
  kinetic energy EKIN   =        12.270915
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.187947 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1845: real time      0.2218
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135902.84 KBytes
  max/ min on nodes  :       7020.55       4317.44

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.5465: real time      8.6617


--------------------------------------- Iteration    294(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7807: real time      2.8019
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9061: real time      2.9281

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.4523060E-01  (-0.2452392E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0369474 magnetization 

  free energy =  -0.180050404971E+04  energy without entropy=  -0.180050294181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.0226: real time      1.0298
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4335: real time      1.4436

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2661444E-02  (-0.2760454E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0373302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6202
  0.6202

  free energy =  -0.180050671116E+04  energy without entropy=  -0.180050576429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1010: real time      0.1025
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2267: real time      0.2282
  RMM-DIIS:  cpu time      1.2048: real time      1.2131
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6538: real time      1.6658

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4704825E-03  (-0.4861105E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0377292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7575
  0.7575  0.7575

  free energy =  -0.180050718164E+04  energy without entropy=  -0.180050623659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0113
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      0.8956: real time      0.9019
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2513: real time      1.2600

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.4074035E-04  (-0.7026813E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0377292 magnetization 

  free energy =  -0.180050722238E+04  energy without entropy=  -0.180050626754E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0396: real time      0.0397
    FORNL :  cpu time      0.5867: real time      0.5898
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.50722238 eV

  energy  without entropy=    -1800.50626754  energy(sigma->0) =    -1800.50674496
 
 d Force = 0.4769618E-01[-0.209E-01, 0.116E+00]  d Energy = 0.4836063E-01-0.664E-03
 d Force = 0.8443924E+00[ 0.511E+00, 0.118E+01]  d Ewald  = 0.8443882E+00 0.422E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.472589    0.988674
  FORCE total and by dimension   17.124332    3.103485
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.507222  see above
  kinetic energy EKIN   =        12.318555
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.188668 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1926: real time      0.1998
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135908.37 KBytes
  max/ min on nodes  :       7021.36       4317.65

    ORTHCH:  cpu time      0.2609: real time      0.2622
     LOOP+:  cpu time      8.6291: real time      8.6991


--------------------------------------- Iteration    295(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.8871: real time      2.9070
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.0138: real time      3.0345

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1250749E-02  (-0.2896995E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0432689 magnetization 

  free energy =  -0.180050593089E+04  energy without entropy=  -0.180050381183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.0209: real time      1.0275
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4333: real time      1.4424

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2954101E-02  (-0.3011661E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0435118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6260
  0.6260

  free energy =  -0.180050888499E+04  energy without entropy=  -0.180050681459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2339: real time      0.2355
  RMM-DIIS:  cpu time      1.2586: real time      1.2683
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6740: real time      1.6865

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4939907E-03  (-0.5105821E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0437819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5880
  0.5880  0.5880

  free energy =  -0.180050937898E+04  energy without entropy=  -0.180050732911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0720: real time      0.0730
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.9197: real time      0.9262
    ORTHCH:  cpu time      0.0600: real time      0.0604
       DOS:  cpu time      0.0121: real time      0.0121
    --------------------------------------------
      LOOP:  cpu time      1.3048: real time      1.3142

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.5452707E-04  (-0.6922923E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0437819 magnetization 

  free energy =  -0.180050943351E+04  energy without entropy=  -0.180050738896E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0600: real time      0.0603
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.5832: real time      0.5872
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.50943351 eV

  energy  without entropy=    -1800.50738896  energy(sigma->0) =    -1800.50841123
 
 d Force = 0.1550789E-02[-0.679E-01, 0.710E-01]  d Energy = 0.2211130E-02-0.660E-03
 d Force = 0.6178193E+00[ 0.294E+00, 0.942E+00]  d Ewald  = 0.6177922E+00 0.271E-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     3.732197    0.992524
  FORCE total and by dimension   17.191027    3.708572
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.509434  see above
  kinetic energy EKIN   =        12.320294
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.189139 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1915: real time      0.1988
    FEWALD:  cpu time      0.0088: real time      0.0088

 real space projection operators:
  total allocation   :     135914.05 KBytes
  max/ min on nodes  :       7019.55       4319.80

    ORTHCH:  cpu time      0.2884: real time      0.2914
     LOOP+:  cpu time      8.8447: real time      8.9150


--------------------------------------- Iteration    296(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7823: real time      2.8034
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9063: real time      2.9283

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.4650279E-01  (-0.2771092E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0498259 magnetization 

  free energy =  -0.180046287619E+04  energy without entropy=  -0.180045980621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0216: real time      1.0289
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4324: real time      1.4424

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2834474E-02  (-0.2874827E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0508306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5038
  0.5038

  free energy =  -0.180046571066E+04  energy without entropy=  -0.180046226903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.1917: real time      1.2003
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6031: real time      1.6145

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.3955543E-03  (-0.4182138E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0503714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4511
  0.4511  0.4511

  free energy =  -0.180046610622E+04  energy without entropy=  -0.180046284065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0937: real time      0.0946
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2260: real time      0.2275
  RMM-DIIS:  cpu time      0.8847: real time      0.8971
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2739: real time      1.2891

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.5325268E-04  (-0.6211483E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0503714 magnetization 

  free energy =  -0.180046615947E+04  energy without entropy=  -0.180046283752E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5840: real time      0.5874
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0498: 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  =     -1800.46615947 eV

  energy  without entropy=    -1800.46283752  energy(sigma->0) =    -1800.46449850
 
 d Force =-0.4386898E-01[-0.113E+00, 0.255E-01]  d Energy =-0.4327404E-01-0.595E-03
 d Force = 0.4155283E+00[ 0.105E+00, 0.726E+00]  d Ewald  = 0.4154703E+00 0.580E-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     4.425946    1.004792
  FORCE total and by dimension   17.403512    4.407617
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.466159  see above
  kinetic energy EKIN   =        12.276868
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.189292 eV

  maximum distance moved by ions :      0.25E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1846: real time      0.2250
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135918.70 KBytes
  max/ min on nodes  :       7018.84       4322.31

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.5550: real time      8.6679


--------------------------------------- Iteration    297(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.4195: real time      3.4510
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.5444: real time      3.5769

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.8718343E-01  (-0.2718278E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0570084 magnetization 

  free energy =  -0.180037892279E+04  energy without entropy=  -0.180037474740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0283: real time      1.0357
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4415: real time      1.4517

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2864291E-02  (-0.2923274E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0588469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3221
  0.3221

  free energy =  -0.180038178708E+04  energy without entropy=  -0.180037689895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0632
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.1960: real time      1.2048
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6095: real time      1.6242

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3999395E-03  (-0.4323542E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0581862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4148
  0.4148  0.4148

  free energy =  -0.180038218702E+04  energy without entropy=  -0.180037761000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.8777: real time      0.8842
    ORTHCH:  cpu time      0.0583: real time      0.0587
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2395: real time      1.2483

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.5489067E-04  (-0.6692655E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0581862 magnetization 

  free energy =  -0.180038224192E+04  energy without entropy=  -0.180037747764E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5858: real time      0.5893
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.38224192 eV

  energy  without entropy=    -1800.37747764  energy(sigma->0) =    -1800.37985978
 
 d Force =-0.8450553E-01[-0.153E+00,-0.163E-01]  d Energy =-0.8391756E-01-0.588E-03
 d Force = 0.2577091E+00[-0.354E-01, 0.551E+00]  d Ewald  = 0.2576351E+00 0.740E-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     5.205389    1.024837
  FORCE total and by dimension   17.750700    5.192099
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.382242  see above
  kinetic energy EKIN   =        12.193045
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.189197 eV

  maximum distance moved by ions :      0.24E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.011
    WAVPRE:  cpu time      0.1923: real time      0.1990
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135916.41 KBytes
  max/ min on nodes  :       7017.27       4321.03

    ORTHCH:  cpu time      0.2251: real time      0.2265
     LOOP+:  cpu time      9.1826: real time      9.2667


--------------------------------------- Iteration    298(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.6073: real time      2.6258
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.7320: real time      2.7515

 eigenvalue-minimisations  :  2580
 total energy-change (2. order) : 0.1189141E+00  (-0.2809900E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0668676 magnetization 

  free energy =  -0.180026327297E+04  energy without entropy=  -0.180025720072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0853: real time      0.0859
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2946: real time      0.2962
  RMM-DIIS:  cpu time      1.0389: real time      1.0457
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5423: real time      1.5520

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2882119E-02  (-0.2962271E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0654746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2621
  0.2621

  free energy =  -0.180026615508E+04  energy without entropy=  -0.180026053731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.2293: real time      1.2376
    ORTHCH:  cpu time      0.0574: real time      0.0576
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6414: real time      1.6525

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.4595660E-03  (-0.4859860E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0657207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6017
  0.6017  0.6017

  free energy =  -0.180026661465E+04  energy without entropy=  -0.180026077917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      0.9068: real time      0.9135
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2676: real time      1.2767

 eigenvalue-minimisations  :  1282
 total energy-change (2. order) :-0.4625863E-04  (-0.7037794E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0657207 magnetization 

  free energy =  -0.180026666091E+04  energy without entropy=  -0.180026122542E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5848: real time      0.5882
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0497: real time      0.0529
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.26666091 eV

  energy  without entropy=    -1800.26122542  energy(sigma->0) =    -1800.26394316
 
 d Force =-0.1161179E+00[-0.182E+00,-0.503E-01]  d Energy =-0.1155810E+00-0.537E-03
 d Force = 0.1607649E+00[-0.113E+00, 0.435E+00]  d Ewald  = 0.1606742E+00 0.907E-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     6.041253    1.051226
  FORCE total and by dimension   18.207767    6.032805
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.266661  see above
  kinetic energy EKIN   =        12.077814
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.188847 eV

  maximum distance moved by ions :      0.23E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.016
    WAVPRE:  cpu time      0.2167: real time      0.2541
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135927.46 KBytes
  max/ min on nodes  :       7020.66       4321.57

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.5541: real time      8.6610


--------------------------------------- Iteration    299(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6789: real time      2.6977
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8035: real time      2.8232

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.1376765E+00  (-0.3447965E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0740684 magnetization 

  free energy =  -0.180012893817E+04  energy without entropy=  -0.180012167269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2551: real time      0.2568
  RMM-DIIS:  cpu time      1.0508: real time      1.0584
    ORTHCH:  cpu time      0.0534: real time      0.0537
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4835: real time      1.4947

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2973139E-02  (-0.3195738E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0798426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5860
  0.5860

  free energy =  -0.180013191131E+04  energy without entropy=  -0.180012245814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2320: real time      0.2338
  RMM-DIIS:  cpu time      1.9779: real time      1.9894
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.3905: real time      2.4050

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4537990E-03  (-0.5290535E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0717559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4841
  0.4841  0.4841

  free energy =  -0.180013236510E+04  energy without entropy=  -0.180012578947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2824: real time      0.2840
  RMM-DIIS:  cpu time      0.9212: real time      0.9276
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3322: real time      1.3410

 eigenvalue-minimisations  :  1318
 total energy-change (2. order) :-0.2343940E-04  (-0.8239305E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0717559 magnetization 

  free energy =  -0.180013238854E+04  energy without entropy=  -0.180012426536E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5857: real time      0.5889
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.13238854 eV

  energy  without entropy=    -1800.12426536  energy(sigma->0) =    -1800.12832695
 
 d Force =-0.1345503E+00[-0.197E+00,-0.724E-01]  d Energy =-0.1342724E+00-0.278E-03
 d Force = 0.1351830E+00[-0.119E+00, 0.390E+00]  d Ewald  = 0.1350683E+00 0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.900252    1.081984
  FORCE total and by dimension   18.740506    6.896032
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.132389  see above
  kinetic energy EKIN   =        11.944295
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.188093 eV

  maximum distance moved by ions :      0.22E-02

 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.019
    WAVPRE:  cpu time      0.1940: real time      0.2004
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135931.27 KBytes
  max/ min on nodes  :       7021.53       4321.80

    ORTHCH:  cpu time      0.2255: real time      0.2268
     LOOP+:  cpu time      9.3597: real time      9.4310


--------------------------------------- Iteration    300(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7559: real time      2.7823
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8799: real time      2.9071

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) : 0.1399648E+00  (-0.4088783E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0855809 magnetization 

  free energy =  -0.179999240028E+04  energy without entropy=  -0.179998258269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2379: real time      0.2492
  RMM-DIIS:  cpu time      1.0196: real time      1.0267
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4386: real time      1.4581

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2825433E-02  (-0.2961623E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0817062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9242
  0.9242

  free energy =  -0.179999522572E+04  energy without entropy=  -0.179998652528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.1773: real time      1.1860
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5866: real time      1.5978

 eigenvalue-minimisations  :  1743
 total energy-change (2. order) :-0.4675380E-03  (-0.4405965E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0892833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6311
  0.9121  0.3501

  free energy =  -0.179999569325E+04  energy without entropy=  -0.179998422175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.9334: real time      0.9399
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2932: real time      1.3022

 eigenvalue-minimisations  :  1335
 total energy-change (2. order) : 0.1519532E-04  (-0.8387996E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0892833 magnetization 

  free energy =  -0.179999567806E+04  energy without entropy=  -0.179998638888E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5808: real time      0.5900
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.99567806 eV

  energy  without entropy=    -1799.98638888  energy(sigma->0) =    -1799.99103347
 
 d Force =-0.1368241E+00[-0.195E+00,-0.789E-01]  d Energy =-0.1367105E+00-0.114E-03
 d Force = 0.1866830E+00[-0.493E-01, 0.423E+00]  d Ewald  = 0.1865702E+00 0.113E-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     7.723126    1.114253
  FORCE total and by dimension   19.299433    7.721709
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.995678  see above
  kinetic energy EKIN   =        11.808578
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.187100 eV

  maximum distance moved by ions :      0.20E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   314.226
 mean temperature <T/S>/<1/S>  :   314.226

 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.022
    WAVPRE:  cpu time      0.1915: real time      0.2349
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135925.60 KBytes
  max/ min on nodes  :       7021.82       4323.45

    ORTHCH:  cpu time      0.2213: real time      0.2226
     LOOP+:  cpu time      8.5383: real time      8.6655


--------------------------------------- Iteration    301(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.5538: real time      2.5728
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.6797: real time      2.6997

 eigenvalue-minimisations  :  2532
 total energy-change (2. order) : 0.1243954E+00  (-0.3411933E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0881633 magnetization 

  free energy =  -0.179987129785E+04  energy without entropy=  -0.179986156285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0839
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.0203: real time      1.0272
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4521: real time      1.4626

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3240078E-02  (-0.2892110E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1091771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3863
  0.3863

  free energy =  -0.179987453793E+04  energy without entropy=  -0.179985786994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2295: real time      0.2313
  RMM-DIIS:  cpu time      1.1683: real time      1.1766
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5806: real time      1.5920

 eigenvalue-minimisations  :  1723
 total energy-change (2. order) : 0.1553582E-03  (-0.4513706E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0872450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4099
  0.5651  0.2547

  free energy =  -0.179987438257E+04  energy without entropy=  -0.179986463734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      0.9810: real time      0.9879
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3377: real time      1.3470

 eigenvalue-minimisations  :  1371
 total energy-change (2. order) : 0.4968191E-05  (-0.8418535E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0872450 magnetization 

  free energy =  -0.179987437760E+04  energy without entropy=  -0.179986324739E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5850: real time      0.5885
    FORCOR:  cpu time      0.1035: real time      0.1039
    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  =     -1799.87437760 eV

  energy  without entropy=    -1799.86324739  energy(sigma->0) =    -1799.86881249
 
 d Force =-0.1214095E+00[-0.175E+00,-0.681E-01]  d Energy =-0.1213005E+00-0.109E-03
 d Force = 0.3100902E+00[ 0.895E-01, 0.531E+00]  d Ewald  = 0.3099685E+00 0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     8.444771    1.143728
  FORCE total and by dimension   19.809946    8.444321
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.874378  see above
  kinetic energy EKIN   =        11.688199
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.186178 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.020
    WAVPRE:  cpu time      0.1906: real time      0.1976
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135927.93 KBytes
  max/ min on nodes  :       7023.52       4324.50

    ORTHCH:  cpu time      0.2261: real time      0.2275
     LOOP+:  cpu time      8.3992: real time      8.4690


--------------------------------------- Iteration    302(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7047: real time      2.7245
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8299: real time      2.8505

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) : 0.9183062E-01  (-0.3123538E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1023608 magnetization 

  free energy =  -0.179978255195E+04  energy without entropy=  -0.179976928751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2647: real time      0.2663
  RMM-DIIS:  cpu time      1.0848: real time      1.0920
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5298: real time      1.5397

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2490706E-02  (-0.2545957E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0950215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4132
  0.4132

  free energy =  -0.179978504265E+04  energy without entropy=  -0.179977402238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0612
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      1.2441: real time      1.2532
    ORTHCH:  cpu time      0.0559: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6518: real time      1.6645

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4408630E-03  (-0.5136032E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1025770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2714
  0.3179  0.2248

  free energy =  -0.179978548352E+04  energy without entropy=  -0.179977197133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      0.9628: real time      0.9697
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3172: real time      1.3264

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) :-0.4559174E-04  (-0.7233268E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1025770 magnetization 

  free energy =  -0.179978552911E+04  energy without entropy=  -0.179977300536E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5846: real time      0.5881
    FORCOR:  cpu time      0.1004: real time      0.1009
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.78552911 eV

  energy  without entropy=    -1799.77300536  energy(sigma->0) =    -1799.77926723
 
 d Force =-0.8901718E-01[-0.138E+00,-0.399E-01]  d Energy =-0.8884850E-01-0.169E-03
 d Force = 0.4941913E+00[ 0.284E+00, 0.704E+00]  d Ewald  = 0.4940983E+00 0.931E-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     8.997413    1.166344
  FORCE total and by dimension   20.201664    8.995944
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.785529  see above
  kinetic energy EKIN   =        11.599986
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.185544 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.015
    WAVPRE:  cpu time      0.1899: real time      0.1989
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135938.23 KBytes
  max/ min on nodes  :       7023.97       4323.89

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.6709: real time      8.7432


--------------------------------------- Iteration    303(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      2.6017: real time      2.6199
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.7263: real time      2.7455

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.4557244E-01  (-0.3339505E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1033129 magnetization 

  free energy =  -0.179973991107E+04  energy without entropy=  -0.179972725191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0128: real time      0.0129
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      1.0212: real time      1.0278
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4422

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2619739E-02  (-0.2506754E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1188751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2374
  0.2374

  free energy =  -0.179974253081E+04  energy without entropy=  -0.179972528519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0903: real time      0.0909
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2266: real time      0.2282
  RMM-DIIS:  cpu time      1.2576: real time      1.2774
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6959: real time      1.7185

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.2446051E-03  (-0.5291018E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1049385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1945
  0.1945  0.1945

  free energy =  -0.179974277542E+04  energy without entropy=  -0.179972950403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      0.9030: real time      0.9096
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2587: real time      1.2676

 eigenvalue-minimisations  :  1292
 total energy-change (2. order) :-0.5700957E-04  (-0.7128969E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1049385 magnetization 

  free energy =  -0.179974283242E+04  energy without entropy=  -0.179972906607E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0608
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5847: real time      0.5882
    FORCOR:  cpu time      0.1004: real time      0.1007
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.74283242 eV

  energy  without entropy=    -1799.72906607  energy(sigma->0) =    -1799.73594925
 
 d Force =-0.4292989E-01[-0.890E-01, 0.314E-02]  d Energy =-0.4269668E-01-0.233E-03
 d Force = 0.7165918E+00[ 0.511E+00, 0.923E+00]  d Ewald  = 0.7165430E+00 0.488E-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     9.318222    1.177637
  FORCE total and by dimension   20.397263    9.314241
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.742832  see above
  kinetic energy EKIN   =        11.557457
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.185375 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.006
    WAVPRE:  cpu time      0.1911: real time      0.1980
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135940.95 KBytes
  max/ min on nodes  :       7024.88       4325.75

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.4586: real time      8.5468


--------------------------------------- Iteration    304(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.6369: real time      2.6561
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.7615: real time      2.7816

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) :-0.8651551E-02  (-0.2919430E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1132944 magnetization 

  free energy =  -0.179975142697E+04  energy without entropy=  -0.179973678200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0231: real time      1.0300
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4338: real time      1.4433

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1820471E-02  (-0.2065040E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1137758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6372
  0.6372

  free energy =  -0.179975324744E+04  energy without entropy=  -0.179973838386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0640
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.1961: real time      1.2048
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6095: real time      1.6243

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.3231400E-03  (-0.3998946E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1080021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4551
  0.5749  0.3354

  free energy =  -0.179975357058E+04  energy without entropy=  -0.179974037154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.8834: real time      0.8894
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2418: real time      1.2502

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.2498137E-04  (-0.6373162E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1080021 magnetization 

  free energy =  -0.179975359556E+04  energy without entropy=  -0.179973879498E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0521
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5844: real time      0.5878
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.75359556 eV

  energy  without entropy=    -1799.73879498  energy(sigma->0) =    -1799.74619527
 
 d Force = 0.1076510E-01[-0.340E-01, 0.555E-01]  d Energy = 0.1076313E-01 0.197E-05
 d Force = 0.9488286E+00[ 0.739E+00, 0.116E+01]  d Ewald  = 0.9488317E+00-0.312E-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     9.367829    1.174920
  FORCE total and by dimension   20.350209    9.360479
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.753596  see above
  kinetic energy EKIN   =        11.568116
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.185479 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.1927: real time      0.2001
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135940.55 KBytes
  max/ min on nodes  :       7025.60       4327.59

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.3925: real time      8.4638


--------------------------------------- Iteration    305(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0623
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8131: real time      2.8328
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9396: real time      2.9601

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.6166217E-01  (-0.2717091E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1153722 magnetization 

  free energy =  -0.179981523275E+04  energy without entropy=  -0.179980059080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0813
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2332: real time      0.2347
  RMM-DIIS:  cpu time      1.0217: real time      1.0290
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4565: real time      1.4666

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1800812E-02  (-0.1994241E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1135934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6573
  0.6573

  free energy =  -0.179981703356E+04  energy without entropy=  -0.179980295281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2907: real time      0.2924
  RMM-DIIS:  cpu time      1.1943: real time      1.2032
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6660: real time      1.6776

 eigenvalue-minimisations  :  1756
 total energy-change (2. order) :-0.3161421E-03  (-0.3651208E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1214697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4577
  0.6514  0.2640

  free energy =  -0.179981734970E+04  energy without entropy=  -0.179980115515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2349: real time      0.2364
  RMM-DIIS:  cpu time      0.8802: real time      0.8865
    ORTHCH:  cpu time      0.1004: real time      0.1008
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2877: real time      1.2965

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) : 0.1868096E-04  (-0.6016328E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1214697 magnetization 

  free energy =  -0.179981733102E+04  energy without entropy=  -0.179980306983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0526: real time      0.0529
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5835: real time      0.5869
    FORCOR:  cpu time      0.1017: 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  =     -1799.81733102 eV

  energy  without entropy=    -1799.80306983  energy(sigma->0) =    -1799.81020043
 
 d Force = 0.6364383E-01[ 0.176E-01, 0.110E+00]  d Energy = 0.6373546E-01-0.916E-04
 d Force = 0.1158990E+01[ 0.938E+00, 0.138E+01]  d Ewald  = 0.1159047E+01-0.571E-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     9.138411    1.158639
  FORCE total and by dimension   20.068209    9.127965
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.817331  see above
  kinetic energy EKIN   =        11.631174
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.186157 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.984
    WAVPRE:  cpu time      0.1937: real time      0.2004
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135943.28 KBytes
  max/ min on nodes  :       7023.31       4331.83

    ORTHCH:  cpu time      0.2257: real time      0.2270
     LOOP+:  cpu time      8.6992: real time      8.7670


--------------------------------------- Iteration    306(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8742: real time      2.8946
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0500: real time      0.0504
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9989: real time      3.0202

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1054722E+00  (-0.2200534E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1169098 magnetization 

  free energy =  -0.179992282191E+04  energy without entropy=  -0.179990799966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0608
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0240: real time      1.0311
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4356: real time      1.4461

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1733412E-02  (-0.1970230E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1225375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5616
  0.5616

  free energy =  -0.179992455532E+04  energy without entropy=  -0.179990859433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.2415: real time      1.2505
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6525: real time      1.6641

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5492421E-03  (-0.5125245E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1103393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4197
  0.6317  0.2078

  free energy =  -0.179992510457E+04  energy without entropy=  -0.179991251957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2304: real time      0.2321
  RMM-DIIS:  cpu time      0.8708: real time      0.8769
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2819: real time      1.2908

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) : 0.1011277E-03  (-0.6280721E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1192264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4510
  0.5781  0.5781  0.1969

  free energy =  -0.179992500344E+04  energy without entropy=  -0.179991009377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.6690: real time      0.6738
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0278: real time      1.0350

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4764173E-05  (-0.1484666E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1192264 magnetization 

  free energy =  -0.179992500820E+04  energy without entropy=  -0.179991016885E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5855: real time      0.5888
    FORCOR:  cpu time      0.1015: real time      0.1020
    FORHAR:  cpu time      0.0620: real time      0.0622
    MIXING:  cpu time      0.0030: real time      0.0030
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.92500820 eV

  energy  without entropy=    -1799.91016885  energy(sigma->0) =    -1799.91758852
 
 d Force = 0.1076314E+00[ 0.587E-01, 0.157E+00]  d Energy = 0.1076772E+00-0.458E-04
 d Force = 0.1315008E+01[ 0.108E+01, 0.155E+01]  d Ewald  = 0.1315090E+01-0.828E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1161: real time      0.1174


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     8.660078    1.129902
  FORCE total and by dimension   19.570483    8.647116
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.925008  see above
  kinetic energy EKIN   =        11.737792
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.187216 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.966 BETA=-0.973
    WAVPRE:  cpu time      0.1957: real time      0.2023
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135939.93 KBytes
  max/ min on nodes  :       7023.48       4332.44

    ORTHCH:  cpu time      0.2234: real time      0.2246
     LOOP+:  cpu time      9.7990: real time      9.8771


--------------------------------------- Iteration    307(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7601: real time      2.7901
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8851: real time      2.9160

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1339531E+00  (-0.2709142E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1203207 magnetization 

  free energy =  -0.180005895658E+04  energy without entropy=  -0.180004403714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2320: real time      0.2336
  RMM-DIIS:  cpu time      1.0250: real time      1.0320
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4387: real time      1.4483

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1868965E-02  (-0.2125766E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1169809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6901
  0.6901

  free energy =  -0.180006082555E+04  energy without entropy=  -0.180004690865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2282: real time      0.2299
  RMM-DIIS:  cpu time      1.2123: real time      1.2210
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6243: real time      1.6358

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5660299E-03  (-0.4795609E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1300612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4517
  0.7291  0.1742

  free energy =  -0.180006139158E+04  energy without entropy=  -0.180004432015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.8678: real time      0.8741
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2783: real time      1.2873

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) : 0.1214107E-03  (-0.6141308E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1200567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5834
  0.7867  0.7867  0.1768

  free energy =  -0.180006127017E+04  energy without entropy=  -0.180004660911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      0.6858: real time      0.6905
    ORTHCH:  cpu time      0.0619: real time      0.0623
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0513: real time      1.0584

 eigenvalue-minimisations  :   950
 total energy-change (2. order) : 0.1365705E-04  (-0.1959927E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1200567 magnetization 

  free energy =  -0.180006125651E+04  energy without entropy=  -0.180004654858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5839: real time      0.5872
    FORCOR:  cpu time      0.1003: real time      0.1007
    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  =     -1800.06125651 eV

  energy  without entropy=    -1800.04654858  energy(sigma->0) =    -1800.05390255
 
 d Force = 0.1362542E+00[ 0.830E-01, 0.190E+00]  d Energy = 0.1362483E+00 0.586E-05
 d Force = 0.1394881E+01[ 0.113E+01, 0.166E+01]  d Ewald  = 0.1394950E+01-0.688E-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     7.972246    1.093631
  FORCE total and by dimension   18.942245    7.957311
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.061257  see above
  kinetic energy EKIN   =        11.872816
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.188441 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.959 BETA=-0.966
    WAVPRE:  cpu time      0.1848: real time      0.2305
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135929.66 KBytes
  max/ min on nodes  :       7022.91       4331.99

    ORTHCH:  cpu time      0.2263: real time      0.2276
     LOOP+:  cpu time      9.6170: real time      9.7409


--------------------------------------- Iteration    308(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7803: real time      2.8005
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9039: real time      2.9250

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1438609E+00  (-0.2306379E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1194077 magnetization 

  free energy =  -0.180020513103E+04  energy without entropy=  -0.180019040917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0858
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.0606: real time      1.0681
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4972: real time      1.5085

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1656662E-02  (-0.1749761E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1192163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7146
  0.7146

  free energy =  -0.180020678769E+04  energy without entropy=  -0.180019256153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2333: real time      0.2347
  RMM-DIIS:  cpu time      1.2220: real time      1.2307
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6377: real time      1.6490

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4116815E-03  (-0.4086462E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1257803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4375
  0.6550  0.2199

  free energy =  -0.180020719937E+04  energy without entropy=  -0.180019161446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.3063: real time      0.3079
  RMM-DIIS:  cpu time      0.8122: real time      0.8179
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2474: real time      1.2558

 eigenvalue-minimisations  :  1135
 total energy-change (2. order) :-0.5738424E-05  (-0.4546996E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1257803 magnetization 

  free energy =  -0.180020720511E+04  energy without entropy=  -0.180019279004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5842: real time      0.5874
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.20720511 eV

  energy  without entropy=    -1800.19279004  energy(sigma->0) =    -1800.19999758
 
 d Force = 0.1459022E+00[ 0.878E-01, 0.204E+00]  d Energy = 0.1459486E+00-0.464E-04
 d Force = 0.1383293E+01[ 0.110E+01, 0.167E+01]  d Ewald  = 0.1383299E+01-0.635E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     7.143624    1.054913
  FORCE total and by dimension   18.271629    7.127349
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.207205  see above
  kinetic energy EKIN   =        12.017455
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.189750 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.955 BETA=-0.963
    WAVPRE:  cpu time      0.1914: real time      0.1985
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135926.22 KBytes
  max/ min on nodes  :       7022.92       4334.72

    ORTHCH:  cpu time      0.2262: real time      0.2274
     LOOP+:  cpu time      8.6326: real time      8.7024


--------------------------------------- Iteration    309(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.9522: real time      2.9755
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0767: real time      3.1009

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1344914E+00  (-0.3134645E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1209797 magnetization 

  free energy =  -0.180034169074E+04  energy without entropy=  -0.180032729438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0618
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0858: real time      1.0947
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4977: real time      1.5102

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2011460E-02  (-0.2079768E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1242327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4415
  0.4415

  free energy =  -0.180034370220E+04  energy without entropy=  -0.180032856310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      1.2073: real time      1.2171
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6179: real time      1.6305

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4221185E-03  (-0.4319306E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1178440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2894
  0.2894  0.2894

  free energy =  -0.180034412432E+04  energy without entropy=  -0.180033048787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8626: real time      0.8693
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2194: real time      1.2284

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.1456745E-04  (-0.5633936E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1178440 magnetization 

  free energy =  -0.180034413889E+04  energy without entropy=  -0.180032949228E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5838: real time      0.5876
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.34413889 eV

  energy  without entropy=    -1800.32949228  energy(sigma->0) =    -1800.33681558
 
 d Force = 0.1368519E+00[ 0.750E-01, 0.199E+00]  d Energy = 0.1369338E+00-0.818E-04
 d Force = 0.1278102E+01[ 0.969E+00, 0.159E+01]  d Ewald  = 0.1278037E+01 0.648E-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     6.255184    1.018778
  FORCE total and by dimension   17.645746    6.236925
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.344139  see above
  kinetic energy EKIN   =        12.153182
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.190957 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.956 BETA=-0.965
    WAVPRE:  cpu time      0.1843: real time      0.2400
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135930.10 KBytes
  max/ min on nodes  :       7022.02       4335.23

    ORTHCH:  cpu time      0.2241: real time      0.2255
     LOOP+:  cpu time      8.7516: real time      8.8772


--------------------------------------- Iteration    310(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8458: real time      2.8695
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9698: real time      2.9946

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1098619E+00  (-0.2904078E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1194114 magnetization 

  free energy =  -0.180045398625E+04  energy without entropy=  -0.180043946828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0825
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0192: real time      1.0367
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4517: real time      1.4720

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1886309E-02  (-0.2204207E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1167717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5452
  0.5452

  free energy =  -0.180045587256E+04  energy without entropy=  -0.180044253643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.2636: real time      1.2725
    ORTHCH:  cpu time      0.6262: real time      0.6291
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2458: real time      2.2600

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5326244E-03  (-0.4842348E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1304120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3666
  0.5395  0.1937

  free energy =  -0.180045640518E+04  energy without entropy=  -0.180044028683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2567: real time      0.2585
  RMM-DIIS:  cpu time      0.8880: real time      0.8950
    ORTHCH:  cpu time      0.0561: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2724: real time      1.2824

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) : 0.8688742E-04  (-0.6499463E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1304120 magnetization 

  free energy =  -0.180045631830E+04  energy without entropy=  -0.180044237220E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0380: real time      0.0409
    FORNL :  cpu time      0.5753: real time      0.6167
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.45631830 eV

  energy  without entropy=    -1800.44237220  energy(sigma->0) =    -1800.44934525
 
 d Force = 0.1121747E+00[ 0.475E-01, 0.177E+00]  d Energy = 0.1121794E+00-0.468E-05
 d Force = 0.1087032E+01[ 0.758E+00, 0.142E+01]  d Ewald  = 0.1086898E+01 0.134E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.344045    0.989320
  FORCE total and by dimension   17.135519    5.322444
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.456318  see above
  kinetic energy EKIN   =        12.264483
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.191835 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   305.547
 mean temperature <T/S>/<1/S>  :   305.547

 Prediction of Wavefunctions ALPHA= 1.961 BETA=-0.970
    WAVPRE:  cpu time      0.1927: real time      0.2366
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135939.37 KBytes
  max/ min on nodes  :       7019.30       4338.59

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      9.2791: real time      9.4652


--------------------------------------- Iteration    311(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.7366: real time      2.7591
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8627: real time      2.8862

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.7367871E-01  (-0.3601930E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1183010 magnetization 

  free energy =  -0.180053008389E+04  energy without entropy=  -0.180051658036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0642
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2336: real time      0.2350
  RMM-DIIS:  cpu time      1.0242: real time      1.0314
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4404: real time      1.4535

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2623663E-02  (-0.2641652E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1381978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2991
  0.2991

  free energy =  -0.180053270755E+04  energy without entropy=  -0.180051482160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.1615: real time      1.1698
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5716: real time      1.5825

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1819883E-03  (-0.5137701E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1118789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3742
  0.5815  0.1669

  free energy =  -0.180053288954E+04  energy without entropy=  -0.180052074067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.9853: real time      0.9918
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.3960: real time      1.4051

 eigenvalue-minimisations  :  1379
 total energy-change (2. order) : 0.1455957E-03  (-0.8195074E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1204875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6845
  0.9430  0.9430  0.1674

  free energy =  -0.180053274395E+04  energy without entropy=  -0.180051857669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.8275: real time      0.8334
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1846: real time      1.1927

 eigenvalue-minimisations  :  1181
 total energy-change (2. order) : 0.3052253E-04  (-0.4847583E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1204875 magnetization 

  free energy =  -0.180053271342E+04  energy without entropy=  -0.180051832362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0494
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5953: real time      0.5988
    FORCOR:  cpu time      0.1322: real time      0.1326
    FORHAR:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.53271342 eV

  energy  without entropy=    -1800.51832362  energy(sigma->0) =    -1800.52551852
 
 d Force = 0.7667940E-01[ 0.110E-01, 0.142E+00]  d Energy = 0.7639513E-01 0.284E-03
 d Force = 0.8238833E+00[ 0.479E+00, 0.117E+01]  d Ewald  = 0.8236855E+00 0.198E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0820


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.470365    0.967968
  FORCE total and by dimension   16.765689    4.442755
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.532713  see above
  kinetic energy EKIN   =        12.340571
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.192142 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.968 BETA=-0.977
    WAVPRE:  cpu time      0.1839: real time      0.2137
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135935.90 KBytes
  max/ min on nodes  :       7019.95       4339.90

    ORTHCH:  cpu time      0.2237: real time      0.2249
     LOOP+:  cpu time      9.8572: real time      9.9736


--------------------------------------- Iteration    312(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9127: real time      2.9331
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0378: real time      3.0591

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.3204750E-01  (-0.2512760E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1222283 magnetization 

  free energy =  -0.180056479145E+04  energy without entropy=  -0.180054987721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0546: real time      1.0617
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4678: real time      1.4774

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2949198E-02  (-0.2429396E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1013394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2674
  0.2674

  free energy =  -0.180056774065E+04  energy without entropy=  -0.180055825937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.2549: real time      1.2699
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6642: real time      1.6818

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) : 0.2002903E-03  (-0.5722829E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1266782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3821
  0.5772  0.1870

  free energy =  -0.180056754036E+04  energy without entropy=  -0.180055259414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.9443: real time      0.9509
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3008: real time      1.3098

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) : 0.4981917E-04  (-0.7476908E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1266782 magnetization 

  free energy =  -0.180056749054E+04  energy without entropy=  -0.180055376284E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5840: real time      0.5874
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.56749054 eV

  energy  without entropy=    -1800.55376284  energy(sigma->0) =    -1800.56062669
 
 d Force = 0.3503254E-01[-0.311E-01, 0.101E+00]  d Energy = 0.3477711E-01 0.255E-03
 d Force = 0.5095259E+00[ 0.153E+00, 0.866E+00]  d Ewald  = 0.5093051E+00 0.221E-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     3.661886    0.956513
  FORCE total and by dimension   16.567286    3.624968
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.567491  see above
  kinetic energy EKIN   =        12.375315
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.192176 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1902: real time      0.1983
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135928.07 KBytes
  max/ min on nodes  :       7020.66       4340.22

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.8150: real time      8.8916


--------------------------------------- Iteration    313(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8211: real time      2.8413
       DOS:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9460: real time      2.9670

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1028178E-01  (-0.3889960E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1209918 magnetization 

  free energy =  -0.180055725858E+04  energy without entropy=  -0.180054349711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2318: real time      0.2334
  RMM-DIIS:  cpu time      1.0625: real time      1.0698
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4780: real time      1.4881

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2052647E-02  (-0.2120018E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1249558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5183
  0.5183

  free energy =  -0.180055931123E+04  energy without entropy=  -0.180054438492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.2058: real time      1.2246
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6152: real time      1.6365

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.4555217E-03  (-0.4386199E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1120487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3924
  0.6034  0.1815

  free energy =  -0.180055976675E+04  energy without entropy=  -0.180054751875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2291: real time      0.2309
  RMM-DIIS:  cpu time      0.8732: real time      0.8793
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2303: real time      1.2391

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.7221167E-04  (-0.6279084E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1120487 magnetization 

  free energy =  -0.180055969454E+04  energy without entropy=  -0.180054566519E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5840: real time      0.5918
    FORCOR:  cpu time      0.0998: real time      0.1002
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.55969454 eV

  energy  without entropy=    -1800.54566519  energy(sigma->0) =    -1800.55267986
 
 d Force =-0.7725027E-02[-0.722E-01, 0.568E-01]  d Energy =-0.7796000E-02 0.710E-04
 d Force = 0.1647285E+00[-0.197E+00, 0.527E+00]  d Ewald  = 0.1644986E+00 0.230E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.209032    0.953021
  FORCE total and by dimension   16.506813    2.982212
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.559695  see above
  kinetic energy EKIN   =        12.367542
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.192153 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.993
    WAVPRE:  cpu time      0.1853: real time      0.2210
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135921.95 KBytes
  max/ min on nodes  :       7019.55       4339.52

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.6050: real time      8.7172


--------------------------------------- Iteration    314(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.7486: real time      2.7682
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8735: real time      2.8939

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5003375E-01  (-0.2577439E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1180211 magnetization 

  free energy =  -0.180050973300E+04  energy without entropy=  -0.180049592594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      1.0202: real time      1.0273
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4350: real time      1.4447

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2150856E-02  (-0.2311323E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1186846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4880
  0.4880

  free energy =  -0.180051188386E+04  energy without entropy=  -0.180049861459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.1673: real time      1.1756
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5805: real time      1.5916

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3649468E-03  (-0.4184785E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1253838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2920
  0.3513  0.2327

  free energy =  -0.180051224881E+04  energy without entropy=  -0.180049775610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2295: real time      0.2313
  RMM-DIIS:  cpu time      0.9152: real time      0.9219
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2725: real time      1.2818

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) :-0.1808531E-04  (-0.6714356E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1253838 magnetization 

  free energy =  -0.180051226689E+04  energy without entropy=  -0.180049874900E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5814: real time      0.5848
    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  =     -1800.51226689 eV

  energy  without entropy=    -1800.49874900  energy(sigma->0) =    -1800.50550794
 
 d Force =-0.4749847E-01[-0.110E+00, 0.153E-01]  d Energy =-0.4742765E-01-0.708E-04
 d Force =-0.1885368E+00[-0.552E+00, 0.175E+00]  d Ewald  =-0.1887485E+00 0.212E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.269555    0.956592
  FORCE total and by dimension   16.568655    3.067071
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.512267  see above
  kinetic energy EKIN   =        12.320196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.192071 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1923: real time      0.1987
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135919.84 KBytes
  max/ min on nodes  :       7018.98       4337.67

    ORTHCH:  cpu time      0.2241: real time      0.2253
     LOOP+:  cpu time      8.5033: real time      8.5704


--------------------------------------- Iteration    315(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7618: real time      2.7813
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8861: real time      2.9064

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.8400056E-01  (-0.2858342E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1235518 magnetization 

  free energy =  -0.180042824824E+04  energy without entropy=  -0.180041515544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0807
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2898: real time      0.2915
  RMM-DIIS:  cpu time      1.0283: real time      1.0355
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5213: real time      1.5314

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1899382E-02  (-0.2626796E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1302016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5097
  0.5097

  free energy =  -0.180043014763E+04  energy without entropy=  -0.180041449322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.1800: real time      1.1894
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0586: real time      0.0589
    MIXING:  cpu time      0.0012: real time      0.0060
    --------------------------------------------
      LOOP:  cpu time      1.5988: real time      1.6157

 eigenvalue-minimisations  :  1717
 total energy-change (2. order) :-0.8058805E-03  (-0.5645481E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1033539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4272
  0.6748  0.1797

  free energy =  -0.180043095351E+04  energy without entropy=  -0.180042083252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      0.9716: real time      0.9784
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0500: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3816: real time      1.3911

 eigenvalue-minimisations  :  1377
 total energy-change (2. order) : 0.4714492E-03  (-0.9367436E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1180973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8267
  1.1513  1.1513  0.1776

  free energy =  -0.180043048206E+04  energy without entropy=  -0.180041687157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.0875: real time      1.0998
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4432: real time      1.4579

 eigenvalue-minimisations  :  1419
 total energy-change (2. order) : 0.1897832E-04  (-0.8460830E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1180973 magnetization 

  free energy =  -0.180043046308E+04  energy without entropy=  -0.180041628845E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0495
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6406: real time      0.6444
    FORCOR:  cpu time      0.0999: real time      0.1002
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.43046308 eV

  energy  without entropy=    -1800.41628845  energy(sigma->0) =    -1800.42337576
 
 d Force =-0.8159505E-01[-0.142E+00,-0.215E-01]  d Energy =-0.8180381E-01 0.209E-03
 d Force =-0.5313099E+00[-0.891E+00,-0.171E+00]  d Ewald  =-0.5314864E+00 0.176E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.374919    0.964528
  FORCE total and by dimension   16.706108    3.105885
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.430463  see above
  kinetic energy EKIN   =        12.238876
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.191587 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1915: real time      0.1989
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135920.58 KBytes
  max/ min on nodes  :       7017.99       4336.99

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time     10.2273: real time     10.3185


--------------------------------------- Iteration    316(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.6975: real time      2.7166
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8216: real time      2.8416

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1111791E+00  (-0.2886777E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1224489 magnetization 

  free energy =  -0.180031930297E+04  energy without entropy=  -0.180030468416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0199: real time      1.0265
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4320: real time      1.4414

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2994503E-02  (-0.2685952E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0996956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3237
  0.3237

  free energy =  -0.180032229748E+04  energy without entropy=  -0.180031360297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.2038: real time      1.2124
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6145: real time      1.6256

 eigenvalue-minimisations  :  1778
 total energy-change (2. order) : 0.1641614E-03  (-0.6620886E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1324027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5065
  0.8311  0.1820

  free energy =  -0.180032213332E+04  energy without entropy=  -0.180030625755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0637: real time      0.0645
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0572: real time      1.0644
    ORTHCH:  cpu time      0.0557: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4724: real time      1.4826

 eigenvalue-minimisations  :  1485
 total energy-change (2. order) : 0.2131314E-03  (-0.9211332E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1189799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9008
  1.2625  1.2625  0.1773

  free energy =  -0.180032192018E+04  energy without entropy=  -0.180030885909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0850: real time      0.0856
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      0.9741: real time      0.9909
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3544: real time      1.3735

 eigenvalue-minimisations  :  1418
 total energy-change (2. order) :-0.2267820E-04  (-0.8627581E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1189799 magnetization 

  free energy =  -0.180032194286E+04  energy without entropy=  -0.180030813104E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5812: real time      0.5849
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.32194286 eV

  energy  without entropy=    -1800.30813104  energy(sigma->0) =    -1800.31503695
 
 d Force =-0.1082351E+00[-0.166E+00,-0.507E-01]  d Energy =-0.1085202E+00 0.285E-03
 d Force =-0.8461107E+00[-0.120E+01,-0.493E+00]  d Ewald  =-0.8462570E+00 0.146E-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     3.484898    0.976182
  FORCE total and by dimension   16.907974    3.110619
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.321943  see above
  kinetic energy EKIN   =        12.131011
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.190932 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1885: real time      0.2003
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135930.44 KBytes
  max/ min on nodes  :       7019.19       4339.38

    ORTHCH:  cpu time      0.2246: real time      0.2261
     LOOP+:  cpu time     10.0361: real time     10.1285


--------------------------------------- Iteration    317(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8089: real time      2.8311
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9323: real time      2.9553

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1291209E+00  (-0.3000997E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1150193 magnetization 

  free energy =  -0.180019279927E+04  energy without entropy=  -0.180018022348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      1.0219: real time      1.0294
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4333: real time      1.4436

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2642247E-02  (-0.2218191E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1486778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1902
  0.1902

  free energy =  -0.180019544151E+04  energy without entropy=  -0.180017571469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.2127: real time      1.2213
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6228: real time      1.6341

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) : 0.6757875E-03  (-0.5435291E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1137572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4581
  0.7652  0.1510

  free energy =  -0.180019476573E+04  energy without entropy=  -0.180018237824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0623
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      0.9620: real time      0.9692
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3206: real time      1.3303

 eigenvalue-minimisations  :  1391
 total energy-change (2. order) :-0.2429752E-04  (-0.7811989E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1137572 magnetization 

  free energy =  -0.180019479002E+04  energy without entropy=  -0.180018126531E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0490: real time      0.0493
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5835: real time      0.5868
    FORCOR:  cpu time      0.1018: 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  =     -1800.19479002 eV

  energy  without entropy=    -1800.18126531  energy(sigma->0) =    -1800.18802767
 
 d Force =-0.1270599E+00[-0.182E+00,-0.719E-01]  d Energy =-0.1271528E+00 0.929E-04
 d Force =-0.1120892E+01[-0.146E+01,-0.777E+00]  d Ewald  =-0.1120994E+01 0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.569223    0.989511
  FORCE total and by dimension   17.138833    3.074987
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.194790  see above
  kinetic energy EKIN   =        12.004368
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.190422 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1918: real time      0.1995
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135922.45 KBytes
  max/ min on nodes  :       7019.19       4340.19

    ORTHCH:  cpu time      0.2221: real time      0.2234
     LOOP+:  cpu time      8.6544: real time      8.7536


--------------------------------------- Iteration    318(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8020: real time      2.8215
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9262: real time      2.9465

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1394079E+00  (-0.3120464E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1254346 magnetization 

  free energy =  -0.180005535778E+04  energy without entropy=  -0.180004085315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.0622: real time      1.0690
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4709: real time      1.4803

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2462272E-02  (-0.1776353E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0990238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2158
  0.2158

  free energy =  -0.180005782005E+04  energy without entropy=  -0.180004958543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0880
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2246: real time      0.2261
  RMM-DIIS:  cpu time      1.2210: real time      1.2297
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6556: real time      1.6671

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) : 0.6378262E-03  (-0.4166332E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1212635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3759
  0.5512  0.2007

  free energy =  -0.180005718223E+04  energy without entropy=  -0.180004359826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.8890: real time      0.8951
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2481: real time      1.2565

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.8001567E-04  (-0.5886680E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1212635 magnetization 

  free energy =  -0.180005726224E+04  energy without entropy=  -0.180004395841E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5823: real time      0.5855
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.05726224 eV

  energy  without entropy=    -1800.04395841  energy(sigma->0) =    -1800.05061033
 
 d Force =-0.1376475E+00[-0.190E+00,-0.850E-01]  d Energy =-0.1375278E+00-0.120E-03
 d Force =-0.1343285E+01[-0.168E+01,-0.101E+01]  d Ewald  =-0.1343347E+01 0.621E-04


--------------------------------------------------------------------------------------------------------


    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     3.611334    1.003050
  FORCE total and by dimension   17.373330    3.003361
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.057262  see above
  kinetic energy EKIN   =        11.867122
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.190140 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.1913: real time      0.1986
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135930.16 KBytes
  max/ min on nodes  :       7020.55       4341.98

    ORTHCH:  cpu time      0.2535: real time      0.2549
     LOOP+:  cpu time      8.6747: real time      8.7433


--------------------------------------- Iteration    319(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.8021: real time      2.8233
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9287: real time      2.9507

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1420894E+00  (-0.1997364E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1189637 magnetization 

  free energy =  -0.179991509287E+04  energy without entropy=  -0.179990243489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.0219: real time      1.0293
    ORTHCH:  cpu time      0.0568: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4319: real time      1.4420

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2036583E-02  (-0.1687776E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1383353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2105
  0.2105

  free energy =  -0.179991712945E+04  energy without entropy=  -0.179989953521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.2518: real time      1.2615
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6612: real time      1.6741

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) : 0.1321833E-03  (-0.3905573E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1141123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3323
  0.5120  0.1526

  free energy =  -0.179991699727E+04  energy without entropy=  -0.179990447600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2283: real time      0.2300
  RMM-DIIS:  cpu time      0.8496: real time      0.8556
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2064: real time      1.2151

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) : 0.5273279E-05  (-0.4946603E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1141123 magnetization 

  free energy =  -0.179991699200E+04  energy without entropy=  -0.179990373193E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5838: real time      0.5873
    FORCOR:  cpu time      0.1009: 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  =     -1799.91699200 eV

  energy  without entropy=    -1799.90373193  energy(sigma->0) =    -1799.91036197
 
 d Force =-0.1403936E+00[-0.191E+00,-0.898E-01]  d Energy =-0.1402702E+00-0.123E-03
 d Force =-0.1506247E+01[-0.182E+01,-0.119E+01]  d Ewald  =-0.1506284E+01 0.366E-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     3.718763    1.016423
  FORCE total and by dimension   17.604970    3.028858
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.916992  see above
  kinetic energy EKIN   =        11.727120
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.189872 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1906: real time      0.1997
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135929.01 KBytes
  max/ min on nodes  :       7021.27       4341.48

    ORTHCH:  cpu time      0.2700: real time      0.2715
     LOOP+:  cpu time      8.6180: real time      8.6928


--------------------------------------- Iteration    320(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0943: real time      0.0950
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7708: real time      2.8009
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9297: real time      2.9608

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1378932E+00  (-0.2078186E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1177845 magnetization 

  free energy =  -0.179977910403E+04  energy without entropy=  -0.179976533804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.0221: real time      1.0294
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4313: real time      1.4413

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1538978E-02  (-0.1503100E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1117705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3439
  0.3439

  free energy =  -0.179978064301E+04  energy without entropy=  -0.179976898358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.2160: real time      1.2251
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6249: real time      1.6369

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.2856147E-03  (-0.3532432E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1249909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3690
  0.5710  0.1671

  free energy =  -0.179978092862E+04  energy without entropy=  -0.179976650108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.8316: real time      0.8379
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1868: real time      1.1955

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) : 0.9970390E-05  (-0.4612849E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1249909 magnetization 

  free energy =  -0.179978091865E+04  energy without entropy=  -0.179976761092E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5840: real time      0.5875
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.78091865 eV

  energy  without entropy=    -1799.76761092  energy(sigma->0) =    -1799.77426479
 
 d Force =-0.1362660E+00[-0.185E+00,-0.874E-01]  d Energy =-0.1360733E+00-0.193E-03
 d Force =-0.1604437E+01[-0.191E+01,-0.130E+01]  d Ewald  =-0.1604449E+01 0.129E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.869386    1.028774
  FORCE total and by dimension   17.818890    3.084836
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.780919  see above
  kinetic energy EKIN   =        11.591193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.189726 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   312.979
 mean temperature <T/S>/<1/S>  :   312.979

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1960: real time      0.2088
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135922.39 KBytes
  max/ min on nodes  :       7022.01       4341.73

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.5217: real time      8.6077


--------------------------------------- Iteration    321(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      2.8189: real time      2.8403
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9429: real time      2.9653

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.1283774E+00  (-0.2099204E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1227973 magnetization 

  free energy =  -0.179965255125E+04  energy without entropy=  -0.179963935265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0210: real time      1.0281
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4308: real time      1.4406

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1892367E-02  (-0.2061095E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1223767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5137
  0.5137

  free energy =  -0.179965444362E+04  energy without entropy=  -0.179964011928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.2526: real time      1.2610
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6622: real time      1.6736

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.5412528E-03  (-0.5206588E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1093428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3466
  0.5019  0.1913

  free energy =  -0.179965498487E+04  energy without entropy=  -0.179964318478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0930
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      0.8740: real time      0.8805
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2318: real time      1.2725

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.6747669E-04  (-0.6000494E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1093428 magnetization 

  free energy =  -0.179965491740E+04  energy without entropy=  -0.179964138376E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6206: real time      0.6242
    FORCOR:  cpu time      0.1201: real time      0.1206
    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  =     -1799.65491740 eV

  energy  without entropy=    -1799.64138376  energy(sigma->0) =    -1799.64815058
 
 d Force =-0.1262710E+00[-0.174E+00,-0.788E-01]  d Energy =-0.1260013E+00-0.270E-03
 d Force =-0.1635224E+01[-0.193E+01,-0.135E+01]  d Ewald  =-0.1635220E+01-0.397E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0783


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.006130    1.039943
  FORCE total and by dimension   18.012334    3.122184
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.654917  see above
  kinetic energy EKIN   =        11.465215
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.189702 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.1909: real time      0.1982
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135922.98 KBytes
  max/ min on nodes  :       7023.56       4342.13

    ORTHCH:  cpu time      0.2237: real time      0.2249
     LOOP+:  cpu time      8.6691: real time      8.7716


--------------------------------------- Iteration    322(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9309: real time      2.9516
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0561: real time      3.0778

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1132158E+00  (-0.3031610E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1108184 magnetization 

  free energy =  -0.179954176906E+04  energy without entropy=  -0.179952781104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0918
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.0644: real time      1.0728
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5058: real time      1.5168

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1579927E-02  (-0.1947967E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1092723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5613
  0.5613

  free energy =  -0.179954334898E+04  energy without entropy=  -0.179953133438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      1.2610: real time      1.2740
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6705: real time      1.6862

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.6346853E-03  (-0.4879552E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1313086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4365
  0.7121  0.1609

  free energy =  -0.179954398367E+04  energy without entropy=  -0.179952744087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0616
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.9024: real time      0.9086
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3137: real time      1.3236

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) : 0.2424189E-03  (-0.6553290E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1188525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7151
  0.9922  0.9922  0.1611

  free energy =  -0.179954374125E+04  energy without entropy=  -0.179953036203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      0.7112: real time      0.7163
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.0662: real time      1.0735

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.3390101E-05  (-0.3403503E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1188525 magnetization 

  free energy =  -0.179954373786E+04  energy without entropy=  -0.179953031719E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5849: real time      0.5883
    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  =     -1799.54373786 eV

  energy  without entropy=    -1799.53031719  energy(sigma->0) =    -1799.53702752
 
 d Force =-0.1113069E+00[-0.158E+00,-0.651E-01]  d Energy =-0.1111795E+00-0.127E-03
 d Force =-0.1598387E+01[-0.187E+01,-0.132E+01]  d Ewald  =-0.1598371E+01-0.164E-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     4.139415    1.049608
  FORCE total and by dimension   18.179751    3.143685
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.543738  see above
  kinetic energy EKIN   =        11.354137
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.189601 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1904: real time      0.1974
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135920.57 KBytes
  max/ min on nodes  :       7023.53       4342.23

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      9.9576: real time     10.0419


--------------------------------------- Iteration    323(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7635: real time      2.7830
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8895: real time      2.9099

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.9483592E-01  (-0.3335851E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1198316 magnetization 

  free energy =  -0.179944890533E+04  energy without entropy=  -0.179943572030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      1.0210: real time      1.0278
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4321: real time      1.4415

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1910877E-02  (-0.2140569E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1244861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5313
  0.5313

  free energy =  -0.179945081621E+04  energy without entropy=  -0.179943522402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0887: real time      0.0893
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2368: real time      0.2483
  RMM-DIIS:  cpu time      1.2044: real time      1.2133
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6520: real time      1.6737

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.6149616E-03  (-0.4990248E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1026542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4584
  0.7406  0.1761

  free energy =  -0.179945143117E+04  energy without entropy=  -0.179944085473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      0.8855: real time      0.8917
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2947: real time      1.3037

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) : 0.2890015E-03  (-0.7075478E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1134834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7092
  0.9726  0.9726  0.1824

  free energy =  -0.179945114217E+04  energy without entropy=  -0.179943761631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.8262: real time      0.8319
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1844: real time      1.1924

 eigenvalue-minimisations  :  1163
 total energy-change (2. order) : 0.1396401E-04  (-0.4779565E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1134834 magnetization 

  free energy =  -0.179945112820E+04  energy without entropy=  -0.179943724426E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0522
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5847: real time      0.5880
    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  =     -1799.45112820 eV

  energy  without entropy=    -1799.43724426  energy(sigma->0) =    -1799.44418623
 
 d Force =-0.9267613E-01[-0.138E+00,-0.471E-01]  d Energy =-0.9260965E-01-0.665E-04
 d Force =-0.1496376E+01[-0.176E+01,-0.124E+01]  d Ewald  =-0.1496358E+01-0.180E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.258383    1.057457
  FORCE total and by dimension   18.315686    3.145188
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.451128  see above
  kinetic energy EKIN   =        11.261628
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.189500 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1861: real time      0.2076
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135916.91 KBytes
  max/ min on nodes  :       7024.81       4343.77

    ORTHCH:  cpu time      0.2274: real time      0.2289
     LOOP+:  cpu time      9.7964: real time      9.8957


--------------------------------------- Iteration    324(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7846: real time      2.8043
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.9109: real time      2.9315

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.7358011E-01  (-0.2575009E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1133873 magnetization 

  free energy =  -0.179937756205E+04  energy without entropy=  -0.179936382011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0272: real time      1.0343
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4397: real time      1.4494

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1537961E-02  (-0.1610998E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1123239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5903
  0.5903

  free energy =  -0.179937910002E+04  energy without entropy=  -0.179936621591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0646
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2322: real time      0.2336
  RMM-DIIS:  cpu time      1.2266: real time      1.2357
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6402: real time      1.6558

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4556775E-03  (-0.4376653E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1217733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4170
  0.6513  0.1827

  free energy =  -0.179937955569E+04  energy without entropy=  -0.179936447339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.8322: real time      0.8379
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1911: real time      1.1991

 eigenvalue-minimisations  :  1129
 total energy-change (2. order) : 0.2965372E-04  (-0.4420762E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1217733 magnetization 

  free energy =  -0.179937952604E+04  energy without entropy=  -0.179936609525E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5852: real time      0.5887
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.37952604 eV

  energy  without entropy=    -1799.36609525  energy(sigma->0) =    -1799.37281065
 
 d Force =-0.7178071E-01[-0.117E+00,-0.265E-01]  d Energy =-0.7160217E-01-0.179E-03
 d Force =-0.1332368E+01[-0.158E+01,-0.108E+01]  d Ewald  =-0.1332355E+01-0.132E-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     4.384351    1.064322
  FORCE total and by dimension   18.434592    3.135219
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.379526  see above
  kinetic energy EKIN   =        11.189975
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.189551 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.1908: real time      0.1989
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135918.55 KBytes
  max/ min on nodes  :       7023.35       4342.67

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.5264: real time      8.5975


--------------------------------------- Iteration    325(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8063: real time      2.8267
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9304: real time      2.9518

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5095976E-01  (-0.3373028E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1139093 magnetization 

  free energy =  -0.179932859593E+04  energy without entropy=  -0.179931522358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0816
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.0453: real time      1.0528
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4796: real time      1.4899

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1693262E-02  (-0.1652583E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1196697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2466
  0.2466

  free energy =  -0.179933028919E+04  energy without entropy=  -0.179931452418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.2756: real time      1.2848
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6848: real time      1.6967

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.3236942E-03  (-0.4074705E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1087316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2400
  0.3109  0.1691

  free energy =  -0.179933061289E+04  energy without entropy=  -0.179931730734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.8839: real time      0.8904
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2409: real time      1.2498

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.2613675E-04  (-0.4412579E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1087316 magnetization 

  free energy =  -0.179933063902E+04  energy without entropy=  -0.179931682897E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0494
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5856: real time      0.5921
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0500: real time      0.0519
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.33063902 eV

  energy  without entropy=    -1799.31682897  energy(sigma->0) =    -1799.32373400
 
 d Force =-0.4910497E-01[-0.939E-01,-0.428E-02]  d Energy =-0.4888702E-01-0.218E-03
 d Force =-0.1112627E+01[-0.135E+01,-0.877E+00]  d Ewald  =-0.1112617E+01-0.104E-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     4.495052    1.069018
  FORCE total and by dimension   18.515937    3.098758
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.330639  see above
  kinetic energy EKIN   =        11.140930
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.189709 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.1843: real time      0.2197
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135926.42 KBytes
  max/ min on nodes  :       7023.84       4342.07

    ORTHCH:  cpu time      0.2240: real time      0.2254
     LOOP+:  cpu time      8.6742: real time      8.7779


--------------------------------------- Iteration    326(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8324: real time      2.8542
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.9584: real time      2.9811

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2715786E-01  (-0.2552978E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1057425 magnetization 

  free energy =  -0.179930345503E+04  energy without entropy=  -0.179928894477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0610
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.0195: real time      1.0269
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4301: real time      1.4413

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1644843E-02  (-0.1699256E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1026754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3577
  0.3577

  free energy =  -0.179930509987E+04  energy without entropy=  -0.179929315242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2301
  RMM-DIIS:  cpu time      1.2522: real time      1.2618
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6632: real time      1.6759

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3405843E-03  (-0.4045155E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1181952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3252
  0.4737  0.1767

  free energy =  -0.179930544045E+04  energy without entropy=  -0.179929005123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      0.8135: real time      0.8199
    ORTHCH:  cpu time      0.0509: real time      0.0611
       DOS:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1662: real time      1.1849

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) : 0.3468921E-04  (-0.4879241E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1181952 magnetization 

  free energy =  -0.179930540576E+04  energy without entropy=  -0.179929150403E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0561: real time      0.0565
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5833: real time      0.5869
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.30540576 eV

  energy  without entropy=    -1799.29150403  energy(sigma->0) =    -1799.29845490
 
 d Force =-0.2547356E-01[-0.703E-01, 0.194E-01]  d Energy =-0.2523326E-01-0.240E-03
 d Force =-0.8445751E+00[-0.107E+01,-0.619E+00]  d Ewald  =-0.8445566E+00-0.185E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.607089    1.072231
  FORCE total and by dimension   18.571583    3.048691
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.305406  see above
  kinetic energy EKIN   =        11.115468
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.189938 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1884: real time      0.2015
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135932.19 KBytes
  max/ min on nodes  :       7023.28       4340.60

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.5631: real time      8.6520


--------------------------------------- Iteration    327(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.6681: real time      2.6901
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.7921: real time      2.8150

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.3707257E-02  (-0.3016261E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1148420 magnetization 

  free energy =  -0.179930173320E+04  energy without entropy=  -0.179928787452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2288: real time      0.2306
  RMM-DIIS:  cpu time      1.0224: real time      1.0299
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4326: real time      1.4432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1682689E-02  (-0.1860529E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1079641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6870
  0.6870

  free energy =  -0.179930341588E+04  energy without entropy=  -0.179928961381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.1720: real time      1.1811
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5817: real time      1.5935

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.3542061E-03  (-0.3691822E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1065149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5298
  0.5298  0.5298

  free energy =  -0.179930377009E+04  energy without entropy=  -0.179928949808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2281: real time      0.2299
  RMM-DIIS:  cpu time      0.8642: real time      0.8707
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2208: real time      1.2299

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.3604194E-04  (-0.5174493E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1065149 magnetization 

  free energy =  -0.179930380613E+04  energy without entropy=  -0.179929013990E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5840: real time      0.5874
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.30380613 eV

  energy  without entropy=    -1799.29013990  energy(sigma->0) =    -1799.29697302
 
 d Force =-0.1702253E-02[-0.465E-01, 0.431E-01]  d Energy =-0.1599631E-02-0.103E-03
 d Force =-0.5371763E+00[-0.755E+00,-0.320E+00]  d Ewald  =-0.5371534E+00-0.230E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0863


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.720548    1.073807
  FORCE total and by dimension   18.598886    2.985248
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.303806  see above
  kinetic energy EKIN   =        11.113727
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.190079 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1817: real time      0.2270
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135936.41 KBytes
  max/ min on nodes  :       7023.93       4340.26

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.3623: real time      8.4829


--------------------------------------- Iteration    328(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7929: real time      2.8126
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.9177: real time      2.9383

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1923606E-01  (-0.2534242E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0927122 magnetization 

  free energy =  -0.179932300615E+04  energy without entropy=  -0.179930903826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2333: real time      0.2347
  RMM-DIIS:  cpu time      1.0190: real time      1.0259
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4317: real time      1.4423

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1745654E-02  (-0.2151722E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1067038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6600
  0.6600

  free energy =  -0.179932475181E+04  energy without entropy=  -0.179930945336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2995: real time      0.3012
  RMM-DIIS:  cpu time      1.1959: real time      1.2046
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6759: real time      1.6874

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.5647404E-03  (-0.4804804E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0997473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4469
  0.6781  0.2157

  free energy =  -0.179932531655E+04  energy without entropy=  -0.179931379774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2293: real time      0.2306
  RMM-DIIS:  cpu time      0.9035: real time      0.9100
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3141: real time      1.3231

 eigenvalue-minimisations  :  1282
 total energy-change (2. order) : 0.1141202E-03  (-0.6971986E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1087091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6667
  0.8984  0.8984  0.2032

  free energy =  -0.179932520243E+04  energy without entropy=  -0.179931101811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0166: real time      0.0166
    EDDIAG:  cpu time      0.2608: real time      0.2624
  RMM-DIIS:  cpu time      0.6931: real time      0.6978
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0883: real time      1.0956

 eigenvalue-minimisations  :   953
 total energy-change (2. order) : 0.2360099E-04  (-0.2791608E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1087091 magnetization 

  free energy =  -0.179932517882E+04  energy without entropy=  -0.179931103659E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0525
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5851: real time      0.5884
    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  =     -1799.32517882 eV

  energy  without entropy=    -1799.31103659  energy(sigma->0) =    -1799.31810770
 
 d Force = 0.2131542E-01[-0.240E-01, 0.666E-01]  d Energy = 0.2137269E-01-0.573E-04
 d Force =-0.2018853E+00[-0.414E+00, 0.992E-02]  d Ewald  =-0.2018437E+00-0.416E-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     4.813655    1.073469
  FORCE total and by dimension   18.593024    3.223519
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.325179  see above
  kinetic energy EKIN   =        11.134955
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.190224 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2594: real time      0.2997
    FEWALD:  cpu time      0.0084: real time      0.0084

 real space projection operators:
  total allocation   :     135940.62 KBytes
  max/ min on nodes  :       7022.18       4342.02

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      9.8431: real time      9.9510


--------------------------------------- Iteration    329(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7851: real time      2.8054
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9097: real time      2.9309

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4074090E-01  (-0.3392226E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1109480 magnetization 

  free energy =  -0.179936594332E+04  energy without entropy=  -0.179935179809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0845
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      1.0213: real time      1.0286
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4549: real time      1.4661

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1696902E-02  (-0.1935856E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0990480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6455
  0.6455

  free energy =  -0.179936764022E+04  energy without entropy=  -0.179935530127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.2077: real time      1.2166
    ORTHCH:  cpu time      0.0564: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6173: real time      1.6291

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5307772E-03  (-0.4417217E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1092815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4738
  0.7505  0.1971

  free energy =  -0.179936817100E+04  energy without entropy=  -0.179935133665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.8634: real time      0.8697
    ORTHCH:  cpu time      0.0559: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2728: real time      1.2821

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) : 0.1358594E-03  (-0.6037489E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0989462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5832
  0.7808  0.7808  0.1879

  free energy =  -0.179936803514E+04  energy without entropy=  -0.179935437502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.6857: real time      0.6908
    ORTHCH:  cpu time      0.0783: real time      0.0787
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0643: real time      1.0718

 eigenvalue-minimisations  :   940
 total energy-change (2. order) : 0.6102397E-05  (-0.1923068E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0989462 magnetization 

  free energy =  -0.179936802904E+04  energy without entropy=  -0.179935421422E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6617: real time      0.6654
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.36802904 eV

  energy  without entropy=    -1799.35421422  energy(sigma->0) =    -1799.36112163
 
 d Force = 0.4279330E-01[-0.282E-02, 0.884E-01]  d Energy = 0.4285022E-01-0.569E-04
 d Force = 0.1510509E+00[-0.574E-01, 0.360E+00]  d Ewald  = 0.1511082E+00-0.573E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0909


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.898813    1.071183
  FORCE total and by dimension   18.553439    3.465044
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.368029  see above
  kinetic energy EKIN   =        11.177608
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.190421 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1835: real time      0.2227
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135938.76 KBytes
  max/ min on nodes  :       7023.98       4340.63

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      9.7345: real time      9.9005


--------------------------------------- Iteration    330(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7655: real time      2.7961
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8887: real time      2.9202

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5982979E-01  (-0.3319881E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0919281 magnetization 

  free energy =  -0.179942786493E+04  energy without entropy=  -0.179941428683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0799
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0198: real time      1.0271
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4506: real time      1.4606

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1827928E-02  (-0.1857498E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1037940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4531
  0.4531

  free energy =  -0.179942969286E+04  energy without entropy=  -0.179941401406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.2162: real time      1.2250
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6252: real time      1.6366

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4100263E-03  (-0.4323765E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0976133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3639
  0.5252  0.2025

  free energy =  -0.179943010288E+04  energy without entropy=  -0.179941763587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.8115: real time      0.8173
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1674: real time      1.1757

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) : 0.2192402E-04  (-0.4835875E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0976133 magnetization 

  free energy =  -0.179943008096E+04  energy without entropy=  -0.179941612604E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0516
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5848: real time      0.5882
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.43008096 eV

  energy  without entropy=    -1799.41612604  energy(sigma->0) =    -1799.42310350
 
 d Force = 0.6191231E-01[ 0.154E-01, 0.108E+00]  d Energy = 0.6205192E-01-0.140E-03
 d Force = 0.5070958E+00[ 0.299E+00, 0.715E+00]  d Ewald  = 0.5071718E+00-0.759E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.954622    1.066856
  FORCE total and by dimension   18.478496    3.666810
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.430081  see above
  kinetic energy EKIN   =        11.239332
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.190749 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   290.287
 mean temperature <T/S>/<1/S>  :   290.287

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.1922: real time      0.2579
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135938.96 KBytes
  max/ min on nodes  :       7021.13       4338.84

    ORTHCH:  cpu time      0.2240: real time      0.2254
     LOOP+:  cpu time      8.4773: real time      8.6294


--------------------------------------- Iteration    331(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7316: real time      2.7523
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8559: real time      2.8774

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.7607466E-01  (-0.2669413E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1047578 magnetization 

  free energy =  -0.179950617754E+04  energy without entropy=  -0.179949187920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0636
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.0657: real time      1.0729
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4750: real time      1.4884

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1705499E-02  (-0.1736623E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0908881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3808
  0.3808

  free energy =  -0.179950788304E+04  energy without entropy=  -0.179949634670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      1.2206: real time      1.2295
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6310: real time      1.6426

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3129622E-03  (-0.3952323E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0964539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3087
  0.4040  0.2135

  free energy =  -0.179950819601E+04  energy without entropy=  -0.179949344948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0210: real time      0.0210
    EDDIAG:  cpu time      0.2716: real time      0.2731
  RMM-DIIS:  cpu time      0.8309: real time      0.8369
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2415: real time      1.2500

 eigenvalue-minimisations  :  1147
 total energy-change (2. order) : 0.2996181E-05  (-0.4486038E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0964539 magnetization 

  free energy =  -0.179950819301E+04  energy without entropy=  -0.179949464119E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5835: real time      0.5868
    FORCOR:  cpu time      0.1013: real time      0.1018
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.50819301 eV

  energy  without entropy=    -1799.49464119  energy(sigma->0) =    -1799.50141710
 
 d Force = 0.7787803E-01[ 0.306E-01, 0.125E+00]  d Energy = 0.7811205E-01-0.234E-03
 d Force = 0.8556728E+00[ 0.646E+00, 0.107E+01]  d Ewald  = 0.8557639E+00-0.911E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.978384    1.060367
  FORCE total and by dimension   18.366096    3.817002
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.508193  see above
  kinetic energy EKIN   =        11.316968
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.191225 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.1915: real time      0.1979
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135940.01 KBytes
  max/ min on nodes  :       7021.64       4336.91

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.5480: real time      8.6208


--------------------------------------- Iteration    332(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.9074: real time      2.9272
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0315: real time      3.0523

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.8798339E-01  (-0.2290008E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0809385 magnetization 

  free energy =  -0.179959617940E+04  energy without entropy=  -0.179958301839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0823: real time      0.0831
    SETDIJ:  cpu time      0.0104: real time      0.0104
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0775: real time      1.0875
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0497: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5083: real time      1.5226

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1668600E-02  (-0.1948485E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0908142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6527
  0.6527

  free energy =  -0.179959784800E+04  energy without entropy=  -0.179958462580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.2082: real time      1.2166
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6159: real time      1.6271

 eigenvalue-minimisations  :  1741
 total energy-change (2. order) :-0.3553555E-03  (-0.3759707E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0954523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8334
  0.8334  0.8334

  free energy =  -0.179959820335E+04  energy without entropy=  -0.179958490176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2284: real time      0.2301
  RMM-DIIS:  cpu time      0.8616: real time      0.8679
    ORTHCH:  cpu time      0.0848: real time      0.0851
       DOS:  cpu time      0.0052: real time      0.0052
    --------------------------------------------
      LOOP:  cpu time      1.2521: real time      1.2612

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) : 0.3425965E-05  (-0.5098407E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0954523 magnetization 

  free energy =  -0.179959819993E+04  energy without entropy=  -0.179958474448E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0550: real time      0.0553
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5873: real time      0.5908
    FORCOR:  cpu time      0.1019: real time      0.1023
    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  =     -1799.59819993 eV

  energy  without entropy=    -1799.58474448  energy(sigma->0) =    -1799.59147220
 
 d Force = 0.8984975E-01[ 0.413E-01, 0.138E+00]  d Energy = 0.9000692E-01-0.157E-03
 d Force = 0.1181877E+01[ 0.968E+00, 0.140E+01]  d Ewald  = 0.1181992E+01-0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.964183    1.052109
  FORCE total and by dimension   18.223062    3.914555
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.598200  see above
  kinetic energy EKIN   =        11.406537
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.191663 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1936: real time      0.2003
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135947.12 KBytes
  max/ min on nodes  :       7024.22       4337.56

    ORTHCH:  cpu time      0.2268: real time      0.2281
     LOOP+:  cpu time      8.7655: real time      8.8389


--------------------------------------- Iteration    333(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      3.0188: real time      3.0394
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1430: real time      3.1645

 eigenvalue-minimisations  :  2940
 total energy-change (2. order) :-0.9487279E-01  (-0.2235309E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0983041 magnetization 

  free energy =  -0.179969307615E+04  energy without entropy=  -0.179968042395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2352: real time      0.2366
  RMM-DIIS:  cpu time      1.0173: real time      1.0346
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4351: real time      1.4550

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1713733E-02  (-0.1996059E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0933032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6896
  0.6896

  free energy =  -0.179969478988E+04  energy without entropy=  -0.179968112126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2352: real time      0.2368
  RMM-DIIS:  cpu time      1.1916: real time      1.1995
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6077: real time      1.6184

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.4171644E-03  (-0.4111746E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0833631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4408
  0.6013  0.2803

  free energy =  -0.179969520704E+04  energy without entropy=  -0.179968376183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2359: real time      0.2374
  RMM-DIIS:  cpu time      0.8786: real time      0.8846
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2425: real time      1.2507

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) : 0.5443464E-05  (-0.5313494E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0833631 magnetization 

  free energy =  -0.179969520160E+04  energy without entropy=  -0.179968223730E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5858: real time      0.5892
    FORCOR:  cpu time      0.1001: real time      0.1005
    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  =     -1799.69520160 eV

  energy  without entropy=    -1799.68223730  energy(sigma->0) =    -1799.68871945
 
 d Force = 0.9674575E-01[ 0.466E-01, 0.147E+00]  d Energy = 0.9700167E-01-0.256E-03
 d Force = 0.1475861E+01[ 0.126E+01, 0.170E+01]  d Ewald  = 0.1475986E+01-0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.904469    1.042167
  FORCE total and by dimension   18.050854    3.950070
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.695202  see above
  kinetic energy EKIN   =        11.502973
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.192228 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.1910: real time      0.1983
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135942.30 KBytes
  max/ min on nodes  :       7025.36       4336.95

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.7723: real time      8.8504


--------------------------------------- Iteration    334(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8787: real time      2.8995
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0035: real time      3.0252

 eigenvalue-minimisations  :  2916
 total energy-change (2. order) :-0.9610098E-01  (-0.2643944E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0739311 magnetization 

  free energy =  -0.179979130802E+04  energy without entropy=  -0.179977877583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2335: real time      0.2351
  RMM-DIIS:  cpu time      1.0219: real time      1.0288
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4371: real time      1.4468

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1645041E-02  (-0.2064747E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0800089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7011
  0.7011

  free energy =  -0.179979295306E+04  energy without entropy=  -0.179978212446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.2064: real time      1.2153
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6192: real time      1.6308

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.4704850E-03  (-0.4486924E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0948268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4702
  0.6731  0.2673

  free energy =  -0.179979342354E+04  energy without entropy=  -0.179977922289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2343: real time      0.2361
  RMM-DIIS:  cpu time      0.8868: real time      0.8930
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2496: real time      1.2585

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) : 0.5005950E-04  (-0.5823940E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0948268 magnetization 

  free energy =  -0.179979337349E+04  energy without entropy=  -0.179978149785E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5984: real time      0.6017
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.79337349 eV

  energy  without entropy=    -1799.78149785  energy(sigma->0) =    -1799.78743567
 
 d Force = 0.9796725E-01[ 0.462E-01, 0.150E+00]  d Energy = 0.9817189E-01-0.205E-03
 d Force = 0.1727137E+01[ 0.150E+01, 0.196E+01]  d Ewald  = 0.1727267E+01-0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0802: 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     4.801714    1.031327
  FORCE total and by dimension   17.863110    3.925746
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.793373  see above
  kinetic energy EKIN   =        11.600623
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.192751 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1829: real time      0.2376
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135946.52 KBytes
  max/ min on nodes  :       7025.00       4336.32

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.6625: real time      8.7798


--------------------------------------- Iteration    335(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      2.8102: real time      2.8308
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9350: real time      2.9564

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9108937E-01  (-0.2628231E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0947757 magnetization 

  free energy =  -0.179988451291E+04  energy without entropy=  -0.179987354571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.0571: real time      1.0642
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4681: real time      1.4779

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1860100E-02  (-0.2345663E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0877190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7441
  0.7441

  free energy =  -0.179988637301E+04  energy without entropy=  -0.179987461629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2255: real time      0.2319
  RMM-DIIS:  cpu time      1.2450: real time      1.2540
    ORTHCH:  cpu time      0.0603: real time      0.0607
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6562: real time      1.6728

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4766625E-03  (-0.4836723E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0793042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4904
  0.4904  0.4904

  free energy =  -0.179988684967E+04  energy without entropy=  -0.179987647001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0866
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2564: real time      0.2580
  RMM-DIIS:  cpu time      0.9350: real time      0.9429
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3465: real time      1.3570

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.1543862E-04  (-0.5998786E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.0793042 magnetization 

  free energy =  -0.179988686511E+04  energy without entropy=  -0.179987533899E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5971: real time      0.6007
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.88686511 eV

  energy  without entropy=    -1799.87533899  energy(sigma->0) =    -1799.88110205
 
 d Force = 0.9320000E-01[ 0.397E-01, 0.147E+00]  d Energy = 0.9349163E-01-0.292E-03
 d Force = 0.1927610E+01[ 0.169E+01, 0.217E+01]  d Ewald  = 0.1927739E+01-0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.649681    1.020196
  FORCE total and by dimension   17.670320    3.842537
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.886865  see above
  kinetic energy EKIN   =        11.693521
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.193344 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1929: real time      0.1999
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135950.09 KBytes
  max/ min on nodes  :       7024.78       4332.35

    ORTHCH:  cpu time      0.2237: real time      0.2252
     LOOP+:  cpu time      8.7619: real time      8.8498


--------------------------------------- Iteration    336(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.8052: real time      2.8264
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9292: real time      2.9513

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.8045428E-01  (-0.2561575E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0691893 magnetization 

  free energy =  -0.179996730395E+04  energy without entropy=  -0.179995660912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0804
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      1.0183: real time      1.0254
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4466: real time      1.4573

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1883335E-02  (-0.2362887E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0778024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6932
  0.6932

  free energy =  -0.179996918729E+04  energy without entropy=  -0.179995969692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.1561: real time      1.1646
    ORTHCH:  cpu time      0.0831: real time      0.0835
       DOS:  cpu time      0.0040: real time      0.0040
    CHARGE:  cpu time      0.0547: real time      0.0550
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5987: real time      1.6101

 eigenvalue-minimisations  :  1711
 total energy-change (2. order) :-0.3913409E-03  (-0.4179439E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0875671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4678
  0.4678  0.4678

  free energy =  -0.179996957863E+04  energy without entropy=  -0.179995833642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.9113: real time      0.9182
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2688: real time      1.2780

 eigenvalue-minimisations  :  1288
 total energy-change (2. order) :-0.1311622E-04  (-0.6429038E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0875671 magnetization 

  free energy =  -0.179996959175E+04  energy without entropy=  -0.179995957666E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5791: real time      0.5925
    FORCOR:  cpu time      0.1020: real time      0.1025
    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  =     -1799.96959175 eV

  energy  without entropy=    -1799.95957666  energy(sigma->0) =    -1799.96458420
 
 d Force = 0.8246097E-01[ 0.271E-01, 0.138E+00]  d Energy = 0.8272663E-01-0.266E-03
 d Force = 0.2073095E+01[ 0.183E+01, 0.232E+01]  d Ewald  = 0.2073211E+01-0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: 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     4.461882    1.009696
  FORCE total and by dimension   17.488441    3.709271
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.969592  see above
  kinetic energy EKIN   =        11.775724
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.193868 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1865: real time      0.2067
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135949.62 KBytes
  max/ min on nodes  :       7024.94       4330.81

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.5803: real time      8.6752


--------------------------------------- Iteration    337(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8711: real time      2.8930
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9972: real time      3.0199

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.6439207E-01  (-0.1931277E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0937021 magnetization 

  free energy =  -0.180003397070E+04  energy without entropy=  -0.180002518337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0841
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.0182: real time      1.0260
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4517: real time      1.4623

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1859870E-02  (-0.2465231E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0824034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7162
  0.7162

  free energy =  -0.180003583057E+04  energy without entropy=  -0.180002703766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2287: real time      0.2306
  RMM-DIIS:  cpu time      1.1773: real time      1.1867
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5867: real time      1.5993

 eigenvalue-minimisations  :  1735
 total energy-change (2. order) :-0.4110064E-03  (-0.4547778E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0777336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8354
  0.8354  0.8354

  free energy =  -0.180003624157E+04  energy without entropy=  -0.180002728348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.8976: real time      0.9047
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2569: real time      1.2664

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) : 0.1957285E-04  (-0.6077441E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0777336 magnetization 

  free energy =  -0.180003622200E+04  energy without entropy=  -0.180002723622E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5867: real time      0.5906
    FORCOR:  cpu time      0.1020: 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  =     -1800.03622200 eV

  energy  without entropy=    -1800.02723622  energy(sigma->0) =    -1800.03172911
 
 d Force = 0.6643807E-01[ 0.967E-02, 0.123E+00]  d Energy = 0.6663026E-01-0.192E-03
 d Force = 0.2161497E+01[ 0.190E+01, 0.242E+01]  d Ewald  = 0.2161597E+01-0.998E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.238472    1.000637
  FORCE total and by dimension   17.331547    3.535740
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.036222  see above
  kinetic energy EKIN   =        11.841968
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.194254 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1913: real time      0.1989
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135947.87 KBytes
  max/ min on nodes  :       7027.76       4328.19

    ORTHCH:  cpu time      0.2261: real time      0.2276
     LOOP+:  cpu time      8.6424: real time      8.7175


--------------------------------------- Iteration    338(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9501: real time      2.9715
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0730: real time      3.0953

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.4383886E-01  (-0.2235733E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0655971 magnetization 

  free energy =  -0.180008008043E+04  energy without entropy=  -0.180007230992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0644
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.0213: real time      1.0282
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4331: real time      1.4468

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1899018E-02  (-0.2423682E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0765627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7453
  0.7453

  free energy =  -0.180008197945E+04  energy without entropy=  -0.180007443593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2832: real time      0.2848
  RMM-DIIS:  cpu time      1.1852: real time      1.1936
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6486: real time      1.6598

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4246591E-03  (-0.4527510E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0827156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7585
  0.7585  0.7585

  free energy =  -0.180008240411E+04  energy without entropy=  -0.180007464475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.8949: real time      0.9011
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2527: real time      1.2613

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.7801442E-05  (-0.6045976E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0827156 magnetization 

  free energy =  -0.180008241191E+04  energy without entropy=  -0.180007501362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6053: real time      0.6088
    FORCOR:  cpu time      0.1005: 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  =     -1800.08241191 eV

  energy  without entropy=    -1800.07501362  energy(sigma->0) =    -1800.07871276
 
 d Force = 0.4591763E-01[-0.124E-01, 0.104E+00]  d Energy = 0.4618991E-01-0.272E-03
 d Force = 0.2193404E+01[ 0.193E+01, 0.246E+01]  d Ewald  = 0.2193476E+01-0.720E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0844


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.993477    0.993911
  FORCE total and by dimension   17.215040    3.368186
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.082412  see above
  kinetic energy EKIN   =        11.887782
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.194630 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1839: real time      0.2134
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135950.82 KBytes
  max/ min on nodes  :       7028.23       4326.57

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.7641: real time      8.8681


--------------------------------------- Iteration    339(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.9774: real time      2.9994
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1004: real time      3.1233

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.2013253E-01  (-0.2368458E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0910356 magnetization 

  free energy =  -0.180010253664E+04  energy without entropy=  -0.180009615937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0832: real time      0.0837
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.0249: real time      1.0320
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4607: real time      1.4705

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1838942E-02  (-0.2203359E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0811105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7328
  0.7328

  free energy =  -0.180010437558E+04  energy without entropy=  -0.180009843134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2283: real time      0.2296
  RMM-DIIS:  cpu time      1.2251: real time      1.2335
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6345: real time      1.6454

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.4092818E-03  (-0.4259961E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0774750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7334
  0.7334  0.7334

  free energy =  -0.180010478486E+04  energy without entropy=  -0.180009843864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.8596: real time      0.8656
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2184: real time      1.2268

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.1686538E-04  (-0.5349017E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0774750 magnetization 

  free energy =  -0.180010480173E+04  energy without entropy=  -0.180009877292E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5847: real time      0.5878
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.10480173 eV

  energy  without entropy=    -1800.09877292  energy(sigma->0) =    -1800.10178732
 
 d Force = 0.2217036E-01[-0.370E-01, 0.813E-01]  d Energy = 0.2238981E-01-0.219E-03
 d Force = 0.2173266E+01[ 0.190E+01, 0.244E+01]  d Ewald  = 0.2173307E+01-0.404E-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     3.811758    0.990097
  FORCE total and by dimension   17.148990    3.640420
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.104802  see above
  kinetic energy EKIN   =        11.909953
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.194848 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1905: real time      0.1986
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135956.05 KBytes
  max/ min on nodes  :       7028.32       4325.52

    ORTHCH:  cpu time      0.2248: real time      0.2260
     LOOP+:  cpu time      8.7611: real time      8.8323


--------------------------------------- Iteration    340(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9252: real time      2.9979
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0498: real time      3.1235

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.4876164E-02  (-0.2854000E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0693554 magnetization 

  free energy =  -0.180009990870E+04  energy without entropy=  -0.180009499816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2318: real time      0.2334
  RMM-DIIS:  cpu time      1.0200: real time      1.0272
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4322: real time      1.4421

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1980269E-02  (-0.2280434E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0779003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6913
  0.6913

  free energy =  -0.180010188897E+04  energy without entropy=  -0.180009702907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.1809: real time      1.1891
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5912: real time      1.6019

 eigenvalue-minimisations  :  1748
 total energy-change (2. order) :-0.3956618E-03  (-0.4119135E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0821615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  0.7640  0.7640

  free energy =  -0.180010228463E+04  energy without entropy=  -0.180009737761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2263: real time      0.2277
  RMM-DIIS:  cpu time      0.9028: real time      0.9092
    ORTHCH:  cpu time      0.0553: real time      0.0555
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2560: real time      1.2646

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.1382436E-04  (-0.5853223E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0821615 magnetization 

  free energy =  -0.180010229845E+04  energy without entropy=  -0.180009741188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0386: real time      0.0386
    FORNL :  cpu time      0.5850: real time      0.5883
    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  =     -1800.10229845 eV

  energy  without entropy=    -1800.09741188  energy(sigma->0) =    -1800.09985516
 
 d Force =-0.2824635E-02[-0.624E-01, 0.567E-01]  d Energy =-0.2503274E-02-0.321E-03
 d Force = 0.2106528E+01[ 0.183E+01, 0.238E+01]  d Ewald  = 0.2106543E+01-0.152E-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     3.972139    0.990025
  FORCE total and by dimension   17.147740    3.829657
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.102298  see above
  kinetic energy EKIN   =        11.907252
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.195046 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   302.319
 mean temperature <T/S>/<1/S>  :   302.319

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1900: real time      0.2507
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135967.40 KBytes
  max/ min on nodes  :       7030.48       4325.48

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.6729: real time      8.8473


--------------------------------------- Iteration    341(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7608: real time      2.7812
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8844: real time      2.9056

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2951535E-01  (-0.2646478E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0900401 magnetization 

  free energy =  -0.180007276928E+04  energy without entropy=  -0.180006895667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2301
  RMM-DIIS:  cpu time      1.0206: real time      1.0277
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4306: real time      1.4405

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2051672E-02  (-0.2284441E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0822344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6451
  0.6451

  free energy =  -0.180007482095E+04  energy without entropy=  -0.180007117892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2276: real time      0.2292
  RMM-DIIS:  cpu time      1.2374: real time      1.2460
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0092: real time      0.0092
    CHARGE:  cpu time      0.0537: real time      0.0540
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6550: real time      1.6662

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4453296E-03  (-0.4616305E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0787083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  0.7685  0.7685

  free energy =  -0.180007526628E+04  energy without entropy=  -0.180007147855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0118
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.8739: real time      0.8800
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2308: real time      1.2393

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.1443009E-04  (-0.5691598E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0787083 magnetization 

  free energy =  -0.180007528071E+04  energy without entropy=  -0.180007154573E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0486: real time      0.0489
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5848: real time      0.5879
    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  =     -1800.07528071 eV

  energy  without entropy=    -1800.07154573  energy(sigma->0) =    -1800.07341322
 
 d Force =-0.2735671E-01[-0.870E-01, 0.323E-01]  d Energy =-0.2701775E-01-0.339E-03
 d Force = 0.2002446E+01[ 0.173E+01, 0.228E+01]  d Ewald  = 0.2002429E+01 0.170E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.048980    0.993383
  FORCE total and by dimension   17.205899    3.927280
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.075281  see above
  kinetic energy EKIN   =        11.880135
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.195146 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2417: real time      0.2519
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135965.58 KBytes
  max/ min on nodes  :       7031.25       4324.27

    ORTHCH:  cpu time      0.2354: real time      0.2367
     LOOP+:  cpu time      8.6085: real time      8.6992


--------------------------------------- Iteration    342(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.9148: real time      2.9359
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0386: real time      3.0606

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.5176735E-01  (-0.3080053E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0742365 magnetization 

  free energy =  -0.180002349892E+04  energy without entropy=  -0.180002058724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0376: real time      1.0448
    ORTHCH:  cpu time      0.0864: real time      0.0868
       DOS:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.0597: real time      0.0602
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4885: real time      1.4987

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2083386E-02  (-0.2304352E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0812757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6578
  0.6578

  free energy =  -0.180002558231E+04  energy without entropy=  -0.180002257006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1027: real time      0.1035
    SETDIJ:  cpu time      0.0108: real time      0.0111
    EDDIAG:  cpu time      0.2323: real time      0.2340
  RMM-DIIS:  cpu time      1.2570: real time      1.2682
    ORTHCH:  cpu time      0.0628: real time      0.0634
       DOS:  cpu time      0.0006: real time      0.0028
    CHARGE:  cpu time      0.0506: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7185: real time      1.7356

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4316220E-03  (-0.4414643E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0846586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  0.7651  0.7651

  free energy =  -0.180002601393E+04  energy without entropy=  -0.180002306442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.8898: real time      0.8963
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2481: real time      1.2569

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.1693753E-04  (-0.5878759E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0846586 magnetization 

  free energy =  -0.180002603087E+04  energy without entropy=  -0.180002302739E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0387: real time      0.0389
    FORNL :  cpu time      0.5838: real time      0.5870
    FORCOR:  cpu time      0.1009: 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  =     -1800.02603087 eV

  energy  without entropy=    -1800.02302739  energy(sigma->0) =    -1800.02452913
 
 d Force =-0.4961718E-01[-0.109E+00, 0.956E-02]  d Energy =-0.4924984E-01-0.367E-03
 d Force = 0.1869471E+01[ 0.159E+01, 0.214E+01]  d Ewald  = 0.1869429E+01 0.421E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.032731    1.000160
  FORCE total and by dimension   17.323276    3.925696
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.026031  see above
  kinetic energy EKIN   =        11.830868
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.195162 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1929: real time      0.1995
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135970.38 KBytes
  max/ min on nodes  :       7029.34       4323.52

    ORTHCH:  cpu time      0.2219: real time      0.2232
     LOOP+:  cpu time      8.8362: real time      8.9121


--------------------------------------- Iteration    343(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7526: real time      2.7731
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8749: real time      2.8962

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6956306E-01  (-0.2559437E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0919180 magnetization 

  free energy =  -0.179995645087E+04  energy without entropy=  -0.179995398085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0900
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      1.0224: real time      1.0293
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4649: real time      1.4750

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1957754E-02  (-0.2103436E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0852277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6403
  0.6403

  free energy =  -0.179995840863E+04  energy without entropy=  -0.179995615483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1066: real time      0.1233
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2447: real time      0.2464
  RMM-DIIS:  cpu time      1.2069: real time      1.2161
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6797: real time      1.7078

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.3876328E-03  (-0.3984349E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0823896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7279
  0.7279  0.7279

  free energy =  -0.179995879626E+04  energy without entropy=  -0.179995641279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2380: real time      0.2493
  RMM-DIIS:  cpu time      0.8705: real time      0.8774
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2359: real time      1.2549

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2653046E-04  (-0.5591901E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0823896 magnetization 

  free energy =  -0.179995882279E+04  energy without entropy=  -0.179995646488E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5717: real time      1.1195
    FORCOR:  cpu time      0.1045: real time      0.1048
    FORHAR:  cpu time      0.0524: real time      0.0543
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.95882279 eV

  energy  without entropy=    -1799.95646488  energy(sigma->0) =    -1799.95764383
 
 d Force =-0.6751789E-01[-0.126E+00,-0.938E-02]  d Energy =-0.6720808E-01-0.310E-03
 d Force = 0.1718034E+01[ 0.145E+01, 0.199E+01]  d Ewald  = 0.1717971E+01 0.627E-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     3.925812    1.009822
  FORCE total and by dimension   17.490622    3.828126
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.958823  see above
  kinetic energy EKIN   =        11.763795
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.195028 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1960: real time      0.2026
    FEWALD:  cpu time      0.0081: real time      0.0082

 real space projection operators:
  total allocation   :     135965.52 KBytes
  max/ min on nodes  :       7027.41       4319.45

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      8.5974: real time      9.2399


--------------------------------------- Iteration    344(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7526: real time      2.7728
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8747: real time      2.8958

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.8123162E-01  (-0.1977633E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0798316 magnetization 

  free energy =  -0.179987756463E+04  energy without entropy=  -0.179987566490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1020: real time      0.1027
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0235: real time      1.0311
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4767: real time      1.4871

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1823806E-02  (-0.1972783E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0862819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6393
  0.6393

  free energy =  -0.179987938844E+04  energy without entropy=  -0.179987723166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.2122: real time      1.2213
    ORTHCH:  cpu time      0.0595: real time      0.0599
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6282: real time      1.6405

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4022513E-03  (-0.4179997E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0887660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6540
  0.6540  0.6540

  free energy =  -0.179987979069E+04  energy without entropy=  -0.179987776623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      0.8492: real time      0.8554
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2065: real time      1.2150

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.2303026E-04  (-0.5136283E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0887660 magnetization 

  free energy =  -0.179987981372E+04  energy without entropy=  -0.179987774433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5849: real time      0.5884
    FORCOR:  cpu time      0.1010: 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  =     -1799.87981372 eV

  energy  without entropy=    -1799.87774433  energy(sigma->0) =    -1799.87877903
 
 d Force =-0.7930651E-01[-0.136E+00,-0.227E-01]  d Energy =-0.7900907E-01-0.297E-03
 d Force = 0.1556403E+01[ 0.129E+01, 0.182E+01]  d Ewald  = 0.1556310E+01 0.930E-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     4.206940    1.021212
  FORCE total and by dimension   17.687903    4.164626
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.879814  see above
  kinetic energy EKIN   =        11.684989
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.194825 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.009
    WAVPRE:  cpu time      0.1916: real time      0.1990
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135959.13 KBytes
  max/ min on nodes  :       7025.25       4318.93

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.5315: real time      8.6020


--------------------------------------- Iteration    345(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9634: real time      2.9845
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0866: real time      3.1086

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.8604544E-01  (-0.2830545E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0965464 magnetization 

  free energy =  -0.179979374525E+04  energy without entropy=  -0.179979192436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0732: real time      0.0772
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.0199: real time      1.0282
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4462: real time      1.4607

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1994107E-02  (-0.2149081E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0892873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6558
  0.6558

  free energy =  -0.179979573936E+04  energy without entropy=  -0.179979415421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.2471: real time      1.2556
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6555: real time      1.6666

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4337143E-03  (-0.4460767E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0862408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7081
  0.7081  0.7081

  free energy =  -0.179979617307E+04  energy without entropy=  -0.179979446154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.8692: real time      0.8753
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2264: real time      1.2348

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.2669951E-04  (-0.5621012E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0862408 magnetization 

  free energy =  -0.179979619977E+04  energy without entropy=  -0.179979450117E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6132: real time      0.6187
    FORCOR:  cpu time      0.1170: real time      0.1174
    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  =     -1799.79619977 eV

  energy  without entropy=    -1799.79450117  energy(sigma->0) =    -1799.79535047
 
 d Force =-0.8389469E-01[-0.139E+00,-0.290E-01]  d Energy =-0.8361395E-01-0.281E-03
 d Force = 0.1392998E+01[ 0.113E+01, 0.165E+01]  d Ewald  = 0.1392897E+01 0.101E-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     4.515374    1.033085
  FORCE total and by dimension   17.893551    4.461530
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.796200  see above
  kinetic energy EKIN   =        11.601607
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.194593 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.011
    WAVPRE:  cpu time      0.1846: real time      0.2224
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135945.97 KBytes
  max/ min on nodes  :       7023.65       4319.88

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.7974: real time      8.9043


--------------------------------------- Iteration    346(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0879: real time      0.0886
    SETDIJ:  cpu time      0.0148: real time      0.0150
     EDDAV:  cpu time      2.8268: real time      2.8480
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9833: real time      3.0056

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.8276640E-01  (-0.2894345E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0828545 magnetization 

  free energy =  -0.179971340668E+04  energy without entropy=  -0.179971205146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0939: real time      0.0945
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2263: real time      0.2278
  RMM-DIIS:  cpu time      1.0438: real time      1.0516
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4850: real time      1.4956

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1886510E-02  (-0.2075552E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0891496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6556
  0.6556

  free energy =  -0.179971529319E+04  energy without entropy=  -0.179971370972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2320: real time      0.2336
  RMM-DIIS:  cpu time      1.2056: real time      1.2143
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6188: real time      1.6304

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.3995997E-03  (-0.4116132E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0917201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7069
  0.7069  0.7069

  free energy =  -0.179971569279E+04  energy without entropy=  -0.179971421738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0627
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      0.8804: real time      0.8867
    ORTHCH:  cpu time      0.0785: real time      0.0789
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2626: real time      1.2723

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.2552594E-04  (-0.5609066E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0917201 magnetization 

  free energy =  -0.179971571831E+04  energy without entropy=  -0.179971422050E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6096: real time      0.6136
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.71571831 eV

  energy  without entropy=    -1799.71422050  energy(sigma->0) =    -1799.71496941
 
 d Force =-0.8077391E-01[-0.134E+00,-0.278E-01]  d Energy =-0.8048146E-01-0.292E-03
 d Force = 0.1232538E+01[ 0.982E+00, 0.148E+01]  d Ewald  = 0.1232440E+01 0.985E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     4.681897    1.043860
  FORCE total and by dimension   18.080183    4.615557
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.715718  see above
  kinetic energy EKIN   =        11.521304
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.194414 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.012
    WAVPRE:  cpu time      0.1910: real time      0.2003
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135935.58 KBytes
  max/ min on nodes  :       7020.96       4317.73

    ORTHCH:  cpu time      0.2261: real time      0.2274
     LOOP+:  cpu time      8.7203: real time      8.7966


--------------------------------------- Iteration    347(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7749: real time      2.8053
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.8985: real time      2.9297

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.7217963E-01  (-0.2566912E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0996949 magnetization 

  free energy =  -0.179964351316E+04  energy without entropy=  -0.179964224427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.0228: real time      1.0298
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4334: real time      1.4432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1639735E-02  (-0.1824414E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0920248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6620
  0.6620

  free energy =  -0.179964515290E+04  energy without entropy=  -0.179964411037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.1973: real time      1.2060
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6063: real time      1.6177

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.3462053E-03  (-0.3579354E-03)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0887420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7565
  0.7565  0.7565

  free energy =  -0.179964549910E+04  energy without entropy=  -0.179964436683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2302: real time      0.2319
  RMM-DIIS:  cpu time      0.8439: real time      0.8499
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2031: real time      1.2116

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.1719372E-04  (-0.4747183E-04)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.0887420 magnetization 

  free energy =  -0.179964551629E+04  energy without entropy=  -0.179964437585E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5846: real time      0.5880
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.64551629 eV

  energy  without entropy=    -1799.64437585  energy(sigma->0) =    -1799.64494607
 
 d Force =-0.7039871E-01[-0.122E+00,-0.189E-01]  d Energy =-0.7020202E-01-0.197E-03
 d Force = 0.1078706E+01[ 0.837E+00, 0.132E+01]  d Ewald  = 0.1078610E+01 0.961E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.896686    1.052302
  FORCE total and by dimension   18.226403    4.608523
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.645516  see above
  kinetic energy EKIN   =        11.451289
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.194227 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.011
    WAVPRE:  cpu time      0.1848: real time      0.2368
    FEWALD:  cpu time      0.0071: real time      0.0091

 real space projection operators:
  total allocation   :     135940.34 KBytes
  max/ min on nodes  :       7022.61       4316.14

    ORTHCH:  cpu time      0.2209: real time      0.2222
     LOOP+:  cpu time      8.4757: real time      8.6040


--------------------------------------- Iteration    348(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7138: real time      2.7347
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8380: real time      2.8598

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5598233E-01  (-0.2351477E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0841880 magnetization 

  free energy =  -0.179958951677E+04  energy without entropy=  -0.179958876071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.0825: real time      1.0898
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4915: real time      1.5013

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1665687E-02  (-0.1862093E-02)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0898272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6695
  0.6695

  free energy =  -0.179959118246E+04  energy without entropy=  -0.179959027685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.2133: real time      1.2236
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6239: real time      1.6369

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4017531E-03  (-0.4121940E-03)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0926111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  0.7700  0.7700

  free energy =  -0.179959158421E+04  energy without entropy=  -0.179959072811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0812
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      0.9353: real time      0.9492
    ORTHCH:  cpu time      0.1219: real time      0.1224
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3765: real time      1.3938

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.1891494E-04  (-0.5292594E-04)
 number of electron    1200.0000034 magnetization 
 augmentation part      -32.0926111 magnetization 

  free energy =  -0.179959160313E+04  energy without entropy=  -0.179959075884E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0816: real time      0.0820
    FORLOC:  cpu time      0.0424: real time      0.0425
    FORNL :  cpu time      0.5834: real time      0.5866
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.59160313 eV

  energy  without entropy=    -1799.59075884  energy(sigma->0) =    -1799.59118098
 
 d Force =-0.5411606E-01[-0.104E+00,-0.395E-02]  d Energy =-0.5391317E-01-0.203E-03
 d Force = 0.9312136E+00[ 0.696E+00, 0.117E+01]  d Ewald  = 0.9311261E+00 0.875E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.180774    1.057414
  FORCE total and by dimension   18.314950    4.440135
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.591603  see above
  kinetic energy EKIN   =        11.397433
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.194170 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.1939: real time      0.1998
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135933.06 KBytes
  max/ min on nodes  :       7022.13       4315.59

    ORTHCH:  cpu time      0.2247: real time      0.2259
     LOOP+:  cpu time      8.7120: real time      8.7890


--------------------------------------- Iteration    349(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8425: real time      2.8620
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9678: real time      2.9884

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.3541634E-01  (-0.2849930E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0974832 magnetization 

  free energy =  -0.179955616787E+04  energy without entropy=  -0.179955560572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.0578: real time      1.0653
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4693: real time      1.4795

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1625039E-02  (-0.1776113E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0915375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6982
  0.6982

  free energy =  -0.179955779291E+04  energy without entropy=  -0.179955734472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.2108: real time      1.2192
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6192: real time      1.6302

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3677233E-03  (-0.3710621E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0885679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  0.7874  0.7874

  free energy =  -0.179955816063E+04  energy without entropy=  -0.179955768614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2260: real time      0.2277
  RMM-DIIS:  cpu time      0.8436: real time      0.8496
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2001: real time      1.2086

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.2316389E-04  (-0.4956902E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0885679 magnetization 

  free energy =  -0.179955818379E+04  energy without entropy=  -0.179955768953E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5843: real time      0.5875
    FORCOR:  cpu time      0.1005: real time      0.1009
    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  =     -1799.55818379 eV

  energy  without entropy=    -1799.55768953  energy(sigma->0) =    -1799.55793666
 
 d Force =-0.3363677E-01[-0.830E-01, 0.157E-01]  d Energy =-0.3341933E-01-0.217E-03
 d Force = 0.7892224E+00[ 0.560E+00, 0.102E+01]  d Ewald  = 0.7891400E+00 0.824E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0914


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.353021    1.058826
  FORCE total and by dimension   18.339397    4.117179
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.558184  see above
  kinetic energy EKIN   =        11.363914
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.194269 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.1833: real time      0.2299
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135936.23 KBytes
  max/ min on nodes  :       7019.07       4315.97

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.5931: real time      8.7146


--------------------------------------- Iteration    350(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7052: real time      2.7247
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0837: real time      0.0841
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8625: real time      2.8830

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1295077E-01  (-0.2589591E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0841277 magnetization 

  free energy =  -0.179954520986E+04  energy without entropy=  -0.179954498823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0837: real time      0.0850
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2875: real time      0.2892
  RMM-DIIS:  cpu time      1.0203: real time      1.0273
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5139: real time      1.5246

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1640826E-02  (-0.1751503E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0878500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6442
  0.6442

  free energy =  -0.179954685069E+04  energy without entropy=  -0.179954661166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2456: real time      0.2474
  RMM-DIIS:  cpu time      1.2148: real time      1.2239
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6423: real time      1.6544

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3999401E-03  (-0.4008882E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0900897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7376
  0.7376  0.7376

  free energy =  -0.179954725063E+04  energy without entropy=  -0.179954701622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      0.8337: real time      0.8400
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1898: real time      1.1987

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) :-0.2396968E-04  (-0.4754821E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0900897 magnetization 

  free energy =  -0.179954727460E+04  energy without entropy=  -0.179954704542E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5827: real time      0.5861
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1799.54727460 eV

  energy  without entropy=    -1799.54704542  energy(sigma->0) =    -1799.54716001
 
 d Force =-0.1108173E-01[-0.601E-01, 0.380E-01]  d Energy =-0.1090919E-01-0.173E-03
 d Force = 0.6498610E+00[ 0.425E+00, 0.875E+00]  d Ewald  = 0.6497841E+00 0.769E-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     5.402802    1.056923
  FORCE total and by dimension   18.306441    3.663425
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.547275  see above
  kinetic energy EKIN   =        11.352818
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.194456 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   299.744
 mean temperature <T/S>/<1/S>  :   299.744

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.001
    WAVPRE:  cpu time      0.1962: real time      0.2092
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135936.35 KBytes
  max/ min on nodes  :       7018.85       4316.90

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.5574: real time      8.6457


--------------------------------------- Iteration    351(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7109: real time      2.7308
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8338: real time      2.8546

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9805942E-02  (-0.3086979E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0908001 magnetization 

  free energy =  -0.179955705657E+04  energy without entropy=  -0.179955697948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1027: real time      0.1033
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      1.0266: real time      1.0339
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4788: real time      1.4890

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1563552E-02  (-0.1651824E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0872658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  0.6552

  free energy =  -0.179955862012E+04  energy without entropy=  -0.179955855360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.2119: real time      1.2205
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6204: real time      1.6316

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3556005E-03  (-0.3552500E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0852242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7465
  0.7465  0.7465

  free energy =  -0.179955897572E+04  energy without entropy=  -0.179955890763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2315
  RMM-DIIS:  cpu time      0.8393: real time      0.8453
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1981: real time      1.2065

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.2543788E-04  (-0.4578522E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0852242 magnetization 

  free energy =  -0.179955900116E+04  energy without entropy=  -0.179955893012E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6281: real time      0.6315
    FORCOR:  cpu time      0.1006: real time      0.1336
    FORHAR:  cpu time      0.0642: real time      0.0643
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.55900116 eV

  energy  without entropy=    -1799.55893012  energy(sigma->0) =    -1799.55896564
 
 d Force = 0.1155902E-01[-0.376E-01, 0.607E-01]  d Energy = 0.1172656E-01-0.168E-03
 d Force = 0.5108223E+00[ 0.289E+00, 0.733E+00]  d Ewald  = 0.5107386E+00 0.837E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0843


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.330527    1.052124
  FORCE total and by dimension   18.223314    3.556830
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.559001  see above
  kinetic energy EKIN   =        11.364245
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.194756 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1855: real time      0.2127
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135938.97 KBytes
  max/ min on nodes  :       7017.27       4317.26

    ORTHCH:  cpu time      0.2259: real time      0.2272
     LOOP+:  cpu time      8.5293: real time      8.6576


--------------------------------------- Iteration    352(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8140: real time      2.8336
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9376: real time      2.9580

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3108737E-01  (-0.2109930E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0806140 magnetization 

  free energy =  -0.179959006309E+04  energy without entropy=  -0.179959004891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0646
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.0192: real time      1.0263
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4351: real time      1.4478

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1433332E-02  (-0.1504232E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0832182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6013
  0.6013

  free energy =  -0.179959149642E+04  energy without entropy=  -0.179959148240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.3096: real time      1.3185
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7192: real time      1.7305

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3291854E-03  (-0.3332792E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0847996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6825
  0.6825  0.6825

  free energy =  -0.179959182561E+04  energy without entropy=  -0.179959181166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      0.8378: real time      0.8439
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1934: real time      1.2017

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) :-0.2165520E-04  (-0.4101547E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0847996 magnetization 

  free energy =  -0.179959184726E+04  energy without entropy=  -0.179959183334E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6218: real time      0.6276
    FORCOR:  cpu time      0.0999: real time      0.1003
    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  =     -1799.59184726 eV

  energy  without entropy=    -1799.59183334  energy(sigma->0) =    -1799.59184030
 
 d Force = 0.3264870E-01[-0.169E-01, 0.822E-01]  d Energy = 0.3284610E-01-0.197E-03
 d Force = 0.3699867E+00[ 0.148E+00, 0.592E+00]  d Ewald  = 0.3698890E+00 0.977E-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     5.144924    1.045372
  FORCE total and by dimension   18.106381    3.468139
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.591847  see above
  kinetic energy EKIN   =        11.396677
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.195170 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1927: real time      0.1991
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135939.27 KBytes
  max/ min on nodes  :       7015.85       4316.43

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6683: real time      8.7397


--------------------------------------- Iteration    353(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8201: real time      2.8404
       DOS:  cpu time      0.0032: real time      0.0032
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9470: real time      2.9681

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.4914458E-01  (-0.1934607E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0836979 magnetization 

  free energy =  -0.179964097018E+04  energy without entropy=  -0.179964096861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0830
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2322: real time      0.2338
  RMM-DIIS:  cpu time      1.0220: real time      1.0288
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4579: real time      1.4674

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1479013E-02  (-0.1549015E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0808051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5920
  0.5920

  free energy =  -0.179964244920E+04  energy without entropy=  -0.179964244773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.2166: real time      1.2250
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6282: real time      1.6392

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3756030E-03  (-0.3799482E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0789492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7112
  0.7112  0.7112

  free energy =  -0.179964282480E+04  energy without entropy=  -0.179964282329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.1061
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2832: real time      0.2848
  RMM-DIIS:  cpu time      0.8450: real time      0.8510
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2595: real time      1.3117

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.2094005E-04  (-0.4163811E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0789492 magnetization 

  free energy =  -0.179964284574E+04  energy without entropy=  -0.179964284417E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5834: real time      0.5867
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.64284574 eV

  energy  without entropy=    -1799.64284417  energy(sigma->0) =    -1799.64284496
 
 d Force = 0.5082478E-01[ 0.500E-03, 0.101E+00]  d Energy = 0.5099848E-01-0.174E-03
 d Force = 0.2266538E+00[ 0.405E-02, 0.449E+00]  d Ewald  = 0.2265346E+00 0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.859908    1.037621
  FORCE total and by dimension   17.972125    3.328607
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.642846  see above
  kinetic energy EKIN   =        11.447228
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.195617 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.991
    WAVPRE:  cpu time      0.2019: real time      0.2092
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135939.72 KBytes
  max/ min on nodes  :       7015.24       4317.28

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.6499: real time      8.7654


--------------------------------------- Iteration    354(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0129: real time      0.0130
     EDDAV:  cpu time      2.6547: real time      2.6742
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.7805: real time      2.8008

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.6366334E-01  (-0.2629506E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0722931 magnetization 

  free energy =  -0.179970648814E+04  energy without entropy=  -0.179970648803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.0205: real time      1.0277
    ORTHCH:  cpu time      0.0544: real time      0.0547
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4312: real time      1.4410

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1579002E-02  (-0.1671343E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0752144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6251
  0.6251

  free energy =  -0.179970806714E+04  energy without entropy=  -0.179970806704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.2123: real time      1.2228
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6212: real time      1.6343

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3513383E-03  (-0.3535946E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0768624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7581
  0.7581  0.7581

  free energy =  -0.179970841848E+04  energy without entropy=  -0.179970841838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      0.8539: real time      0.8600
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2112: real time      1.2195

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.2159151E-04  (-0.4624507E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0768624 magnetization 

  free energy =  -0.179970844007E+04  energy without entropy=  -0.179970843997E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5834: real time      0.5867
    FORCOR:  cpu time      0.1000: real time      0.1003
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.70844007 eV

  energy  without entropy=    -1799.70843997  energy(sigma->0) =    -1799.70844002
 
 d Force = 0.6541863E-01[ 0.145E-01, 0.116E+00]  d Energy = 0.6559433E-01-0.176E-03
 d Force = 0.8062455E-01[-0.144E+00, 0.306E+00]  d Ewald  = 0.8048127E-01 0.143E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: 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     4.499026    1.029599
  FORCE total and by dimension   17.833171    3.145386
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.708440  see above
  kinetic energy EKIN   =        11.512341
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.196099 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.989
    WAVPRE:  cpu time      0.1836: real time      0.2116
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135938.61 KBytes
  max/ min on nodes  :       7017.38       4317.89

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.3783: real time      8.4751


--------------------------------------- Iteration    355(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.6797: real time      2.6988
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8046: real time      2.8246

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.7399961E-01  (-0.2292330E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0732931 magnetization 

  free energy =  -0.179978241809E+04  energy without entropy=  -0.179978241808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2870: real time      0.2886
  RMM-DIIS:  cpu time      1.0379: real time      1.0446
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5069: real time      1.5163

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1786394E-02  (-0.1853319E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0715066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6023
  0.6023

  free energy =  -0.179978420448E+04  energy without entropy=  -0.179978420448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.2562: real time      1.2647
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6637: real time      1.6748

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4606933E-03  (-0.4627621E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0702136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6823
  0.6823  0.6823

  free energy =  -0.179978466518E+04  energy without entropy=  -0.179978466517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0712: real time      0.0729
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.8500: real time      0.8560
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2182: real time      1.2278

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.3104598E-04  (-0.4882110E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0702136 magnetization 

  free energy =  -0.179978469622E+04  energy without entropy=  -0.179978469622E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5846: real time      0.5878
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.78469622 eV

  energy  without entropy=    -1799.78469622  energy(sigma->0) =    -1799.78469622
 
 d Force = 0.7611463E-01[ 0.243E-01, 0.128E+00]  d Energy = 0.7625615E-01-0.142E-03
 d Force =-0.6693966E-01[-0.295E+00, 0.162E+00]  d Ewald  =-0.6710071E-01 0.161E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     4.082230    1.021811
  FORCE total and by dimension   17.698287    2.960322
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.784696  see above
  kinetic energy EKIN   =        11.588131
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.196565 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1904: real time      0.2018
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135929.88 KBytes
  max/ min on nodes  :       7018.07       4315.84

    ORTHCH:  cpu time      0.2245: real time      0.2262
     LOOP+:  cpu time      8.5382: real time      8.6126


--------------------------------------- Iteration    356(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.9202: real time      2.9407
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0445: real time      3.0659

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.8066679E-01  (-0.2731557E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0624462 magnetization 

  free energy =  -0.179986533197E+04  energy without entropy=  -0.179986533197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2860: real time      0.2901
  RMM-DIIS:  cpu time      1.0279: real time      1.0344
    ORTHCH:  cpu time      0.0583: real time      0.0587
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4986: real time      1.5104

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1751695E-02  (-0.1829085E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0653632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5895
  0.5895

  free energy =  -0.179986708366E+04  energy without entropy=  -0.179986708366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      1.2130: real time      1.2217
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6235: real time      1.6366

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4164824E-03  (-0.4193869E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0669940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6762
  0.6762  0.6762

  free energy =  -0.179986750014E+04  energy without entropy=  -0.179986750014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      0.8548: real time      0.8609
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2124: real time      1.2207

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.2748180E-04  (-0.5001027E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0669940 magnetization 

  free energy =  -0.179986752763E+04  energy without entropy=  -0.179986752763E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0386: real time      0.0386
    FORNL :  cpu time      0.5836: real time      0.5869
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.86752763 eV

  energy  without entropy=    -1799.86752763  energy(sigma->0) =    -1799.86752763
 
 d Force = 0.8271144E-01[ 0.303E-01, 0.135E+00]  d Energy = 0.8283140E-01-0.120E-03
 d Force =-0.2146378E+00[-0.448E+00, 0.185E-01]  d Ewald  =-0.2147996E+00 0.162E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.634609    1.014332
  FORCE total and by dimension   17.568750    2.954595
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.867528  see above
  kinetic energy EKIN   =        11.670504
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.197023 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1921: real time      0.1986
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135940.09 KBytes
  max/ min on nodes  :       7019.83       4317.84

    ORTHCH:  cpu time      0.2255: real time      0.2267
     LOOP+:  cpu time      8.7247: real time      8.7956


--------------------------------------- Iteration    357(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time      2.8062: real time      2.8324
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9334: real time      2.9605

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8317361E-01  (-0.2401977E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0625147 magnetization 

  free energy =  -0.179995067375E+04  energy without entropy=  -0.179995067375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0857: real time      0.0867
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.0283: real time      1.0352
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4637: real time      1.4739

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1660442E-02  (-0.1732456E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0609794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5775
  0.5775

  free energy =  -0.179995233419E+04  energy without entropy=  -0.179995233419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.2138: real time      1.2224
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6233: real time      1.6345

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3994364E-03  (-0.4026452E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0597750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6868
  0.6868  0.6868

  free energy =  -0.179995273363E+04  energy without entropy=  -0.179995273363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8573: real time      0.8635
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2157: real time      1.2242

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.2947128E-04  (-0.4869569E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0597750 magnetization 

  free energy =  -0.179995276310E+04  energy without entropy=  -0.179995276310E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5843: real time      0.5877
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0498: real time      0.0515
    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  =     -1799.95276310 eV

  energy  without entropy=    -1799.95276310  energy(sigma->0) =    -1799.95276310
 
 d Force = 0.8509029E-01[ 0.318E-01, 0.138E+00]  d Energy = 0.8523548E-01-0.145E-03
 d Force =-0.3605978E+00[-0.599E+00,-0.122E+00]  d Ewald  =-0.3607475E+00 0.150E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.212598    1.007496
  FORCE total and by dimension   17.450344    3.124394
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.952763  see above
  kinetic energy EKIN   =        11.755249
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.197514 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.986
    WAVPRE:  cpu time      0.1846: real time      0.2191
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135945.30 KBytes
  max/ min on nodes  :       7020.54       4319.30

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      8.5763: real time      8.6794


--------------------------------------- Iteration    358(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      2.7883: real time      2.8088
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9139: real time      2.9353

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.8128542E-01  (-0.2094366E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0508653 magnetization 

  free energy =  -0.180003401905E+04  energy without entropy=  -0.180003401905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0967: real time      0.0972
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.0219: real time      1.0293
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4685: real time      1.4786

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1535641E-02  (-0.1630680E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0539256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5839
  0.5839

  free energy =  -0.180003555469E+04  energy without entropy=  -0.180003555469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2282: real time      0.2299
  RMM-DIIS:  cpu time      1.2047: real time      1.2141
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6136: real time      1.6259

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3433204E-03  (-0.3492357E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0556382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6967
  0.6967  0.6967

  free energy =  -0.180003589801E+04  energy without entropy=  -0.180003589801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.8539: real time      0.8599
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2129: real time      1.2213

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.1805533E-04  (-0.4374823E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0556382 magnetization 

  free energy =  -0.180003591607E+04  energy without entropy=  -0.180003591607E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5842: real time      0.5876
    FORCOR:  cpu time      0.1029: real time      0.1035
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.03591607 eV

  energy  without entropy=    -1800.03591607  energy(sigma->0) =    -1800.03591607
 
 d Force = 0.8297565E-01[ 0.288E-01, 0.137E+00]  d Energy = 0.8315297E-01-0.177E-03
 d Force =-0.5032087E+00[-0.749E+00,-0.258E+00]  d Ewald  =-0.5033346E+00 0.126E-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     3.441901    1.001284
  FORCE total and by dimension   17.342747    3.358784
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.035916  see above
  kinetic energy EKIN   =        11.837876
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.198040 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.985
    WAVPRE:  cpu time      0.1923: real time      0.1983
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135941.80 KBytes
  max/ min on nodes  :       7019.39       4318.38

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.5552: real time      8.6231


--------------------------------------- Iteration    359(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8177: real time      2.8376
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9395: real time      2.9603

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7454901E-01  (-0.2048590E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0506523 magnetization 

  free energy =  -0.180011044702E+04  energy without entropy=  -0.180011044702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0648
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.0516: real time      1.0588
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4658: real time      1.4802

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1514799E-02  (-0.1587899E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0494549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5713
  0.5713

  free energy =  -0.180011196182E+04  energy without entropy=  -0.180011196182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.2131: real time      1.2216
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6235: real time      1.6348

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3390931E-03  (-0.3437557E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0483386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6850
  0.6850  0.6850

  free energy =  -0.180011230092E+04  energy without entropy=  -0.180011230092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0235: real time      0.0236
    EDDIAG:  cpu time      0.2456: real time      0.2471
  RMM-DIIS:  cpu time      0.8481: real time      0.8544
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2337: real time      1.2426

 eigenvalue-minimisations  :  1154
 total energy-change (2. order) :-0.2267680E-04  (-0.4200686E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0483386 magnetization 

  free energy =  -0.180011232359E+04  energy without entropy=  -0.180011232359E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5912: real time      0.5954
    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  =     -1800.11232359 eV

  energy  without entropy=    -1800.11232359  energy(sigma->0) =    -1800.11232359
 
 d Force = 0.7615432E-01[ 0.209E-01, 0.131E+00]  d Energy = 0.7640752E-01-0.253E-03
 d Force =-0.6402506E+00[-0.893E+00,-0.387E+00]  d Ewald  =-0.6403370E+00 0.864E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: 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     3.649651    0.996078
  FORCE total and by dimension   17.252573    3.571074
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.112324  see above
  kinetic energy EKIN   =        11.913694
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.198630 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.985
    WAVPRE:  cpu time      0.1884: real time      0.2027
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135941.42 KBytes
  max/ min on nodes  :       7017.27       4320.30

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.6116: real time      8.6931


--------------------------------------- Iteration    360(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8018: real time      2.8222
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9252: real time      2.9466

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.6250578E-01  (-0.2438970E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0393428 magnetization 

  free energy =  -0.180017480669E+04  energy without entropy=  -0.180017480669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0844: real time      0.0850
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.0204: real time      1.0276
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4533: real time      1.4632

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1858282E-02  (-0.1959290E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0421111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6105
  0.6105

  free energy =  -0.180017666497E+04  energy without entropy=  -0.180017666497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2273: real time      0.2320
  RMM-DIIS:  cpu time      1.2655: real time      1.2742
    ORTHCH:  cpu time      0.0547: real time      0.0551
       DOS:  cpu time      0.0020: real time      0.0021
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6733: real time      1.6879

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4627963E-03  (-0.4645574E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0436136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6849
  0.6849  0.6849

  free energy =  -0.180017712777E+04  energy without entropy=  -0.180017712777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0614
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2654: real time      0.2670
  RMM-DIIS:  cpu time      0.9082: real time      0.9151
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.3015: real time      1.3115

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.2507178E-04  (-0.4952256E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0436136 magnetization 

  free energy =  -0.180017715284E+04  energy without entropy=  -0.180017715284E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5892: real time      0.5927
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.17715284 eV

  energy  without entropy=    -1800.17715284  energy(sigma->0) =    -1800.17715284
 
 d Force = 0.6452059E-01[ 0.825E-02, 0.121E+00]  d Energy = 0.6482925E-01-0.309E-03
 d Force =-0.7691048E+00[-0.103E+01,-0.509E+00]  d Ewald  =-0.7691489E+00 0.441E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.843668    0.992435
  FORCE total and by dimension   17.189476    3.769317
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.177153  see above
  kinetic energy EKIN   =        11.977907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.199246 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   301.337
 mean temperature <T/S>/<1/S>  :   301.337

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1972: real time      0.2096
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135932.58 KBytes
  max/ min on nodes  :       7013.55       4321.53

    ORTHCH:  cpu time      0.2266: real time      0.2279
     LOOP+:  cpu time      8.7105: real time      8.7893


--------------------------------------- Iteration    361(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7597: real time      2.7809
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8856: real time      2.9077

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4585275E-01  (-0.3434197E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0377237 magnetization 

  free energy =  -0.180022298052E+04  energy without entropy=  -0.180022298052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.0220: real time      1.0298
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4294: real time      1.4398

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2132847E-02  (-0.2197866E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0372943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5969
  0.5969

  free energy =  -0.180022511337E+04  energy without entropy=  -0.180022511337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.2105: real time      1.2197
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6169: real time      1.6289

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4989178E-03  (-0.4939496E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0366698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6606
  0.6606  0.6606

  free energy =  -0.180022561228E+04  energy without entropy=  -0.180022561228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      0.8670: real time      0.8737
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2238: real time      1.2329

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.4319926E-04  (-0.5766537E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0366698 magnetization 

  free energy =  -0.180022565548E+04  energy without entropy=  -0.180022565548E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0527: real time      0.0530
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5824: real time      0.5861
    FORCOR:  cpu time      0.1020: real time      0.1024
    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  =     -1800.22565548 eV

  energy  without entropy=    -1800.22565548  energy(sigma->0) =    -1800.22565548
 
 d Force = 0.4815153E-01[-0.934E-02, 0.106E+00]  d Energy = 0.4850264E-01-0.351E-03
 d Force =-0.8861722E+00[-0.115E+01,-0.618E+00]  d Ewald  =-0.8861649E+00-0.726E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0801: 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     4.012117    0.990821
  FORCE total and by dimension   17.161524    3.941663
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.225655  see above
  kinetic energy EKIN   =        12.025809
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.199846 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1882: real time      0.2015
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135940.81 KBytes
  max/ min on nodes  :       7013.14       4320.15

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.5022: real time      8.5900


--------------------------------------- Iteration    362(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8218: real time      2.8417
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0021: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9468: real time      2.9677

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2532845E-01  (-0.3448176E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0286125 magnetization 

  free energy =  -0.180025094074E+04  energy without entropy=  -0.180025094074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.0231: real time      1.0299
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4340: real time      1.4436

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2203733E-02  (-0.2288906E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0308461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5942
  0.5942

  free energy =  -0.180025314447E+04  energy without entropy=  -0.180025314447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2280: real time      0.2303
  RMM-DIIS:  cpu time      1.2364: real time      1.2459
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6461: real time      1.6591

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5308921E-03  (-0.5249143E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0320731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6484
  0.6484  0.6484

  free energy =  -0.180025367536E+04  energy without entropy=  -0.180025367536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0788
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      0.8755: real time      0.8812
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      1.2314: real time      1.2578

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.4047441E-04  (-0.6008317E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0320731 magnetization 

  free energy =  -0.180025371583E+04  energy without entropy=  -0.180025371583E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5855: real time      0.5885
    FORCOR:  cpu time      0.1133: real time      0.1137
    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  =     -1800.25371583 eV

  energy  without entropy=    -1800.25371583  energy(sigma->0) =    -1800.25371583
 
 d Force = 0.2770022E-01[-0.307E-01, 0.861E-01]  d Energy = 0.2806035E-01-0.360E-03
 d Force =-0.9866808E+00[-0.126E+01,-0.712E+00]  d Ewald  =-0.9866132E+00-0.677E-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     4.152840    0.991610
  FORCE total and by dimension   17.175182    4.086505
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.253716  see above
  kinetic energy EKIN   =        12.053338
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.200377 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2333: real time      0.2411
    FEWALD:  cpu time      0.0198: real time      0.0199

 real space projection operators:
  total allocation   :     135944.93 KBytes
  max/ min on nodes  :       7011.46       4322.20

    ORTHCH:  cpu time      0.2319: real time      0.2331
     LOOP+:  cpu time      8.6798: real time      8.7664


--------------------------------------- Iteration    363(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9288: real time      2.9495
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0535: real time      3.0751

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1845063E-02  (-0.3723835E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0268643 magnetization 

  free energy =  -0.180025552042E+04  energy without entropy=  -0.180025552042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0613
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0230: real time      1.0293
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4373: real time      1.4464

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2196562E-02  (-0.2255562E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0263690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5243
  0.5243

  free energy =  -0.180025771699E+04  energy without entropy=  -0.180025771699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      1.2167: real time      1.2250
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6259: real time      1.6365

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4716134E-03  (-0.4607772E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0258703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6133
  0.6133  0.6133

  free energy =  -0.180025818860E+04  energy without entropy=  -0.180025818860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.8612: real time      0.8670
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2178: real time      1.2258

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.4547658E-04  (-0.5893100E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0258703 magnetization 

  free energy =  -0.180025823408E+04  energy without entropy=  -0.180025823408E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5837: real time      0.5872
    FORCOR:  cpu time      0.1003: real time      0.1036
    FORHAR:  cpu time      0.0503: real time      0.0673
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.25823408 eV

  energy  without entropy=    -1800.25823408  energy(sigma->0) =    -1800.25823408
 
 d Force = 0.4085387E-02[-0.552E-01, 0.634E-01]  d Energy = 0.4518241E-02-0.433E-03
 d Force =-0.1065010E+01[-0.135E+01,-0.784E+00]  d Ewald  =-0.1064884E+01-0.127E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.270633    0.995592
  FORCE total and by dimension   17.244164    4.209001
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.258234  see above
  kinetic energy EKIN   =        12.057360
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.200874 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1840: real time      0.2166
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135957.89 KBytes
  max/ min on nodes  :       7011.92       4324.56

    ORTHCH:  cpu time      0.2241: real time      0.2253
     LOOP+:  cpu time      8.6699: real time      8.7818


--------------------------------------- Iteration    364(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      4.1445: real time      4.1672
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      4.2674: real time      4.2909

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2301002E-01  (-0.2475803E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0190979 magnetization 

  free energy =  -0.180023517857E+04  energy without entropy=  -0.180023517857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0864: real time      0.0877
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2325: real time      0.2343
  RMM-DIIS:  cpu time      1.9873: real time      1.9961
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.4275: real time      2.4400

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1862000E-02  (-0.1937257E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0208072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4717
  0.4717

  free energy =  -0.180023704057E+04  energy without entropy=  -0.180023704057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2250: real time      0.2266
  RMM-DIIS:  cpu time      1.2094: real time      1.2178
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6169: real time      1.6279

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4336741E-03  (-0.4345594E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0218242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6335
  0.6335  0.6335

  free energy =  -0.180023747425E+04  energy without entropy=  -0.180023747425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.8481: real time      0.8540
    ORTHCH:  cpu time      0.0580: real time      0.0582
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2062: real time      1.2143

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.2643459E-04  (-0.4937797E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0218242 magnetization 

  free energy =  -0.180023750068E+04  energy without entropy=  -0.180023750068E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.5827: real time      0.5914
    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  =     -1800.23750068 eV

  energy  without entropy=    -1800.23750068  energy(sigma->0) =    -1800.23750068
 
 d Force =-0.2125402E-01[-0.808E-01, 0.383E-01]  d Energy =-0.2073339E-01-0.521E-03
 d Force =-0.1114326E+01[-0.140E+01,-0.828E+00]  d Ewald  =-0.1114150E+01-0.176E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: 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     4.357350    1.002752
  FORCE total and by dimension   17.368172    4.300335
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.237501  see above
  kinetic energy EKIN   =        12.036156
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.201345 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1855: real time      0.2165
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135955.98 KBytes
  max/ min on nodes  :       7011.12       4325.45

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time     10.8565: real time     10.9668


--------------------------------------- Iteration    365(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7436: real time      2.7624
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8663: real time      2.8860

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4888365E-01  (-0.3491366E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0182117 magnetization 

  free energy =  -0.180018859060E+04  energy without entropy=  -0.180018859060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0878: real time      0.0883
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0738: real time      1.0809
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5137: real time      1.5234

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2185455E-02  (-0.2264135E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0173143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5788
  0.5788

  free energy =  -0.180019077605E+04  energy without entropy=  -0.180019077605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.2156: real time      1.2268
    ORTHCH:  cpu time      0.0699: real time      0.0703
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0555: real time      0.0557
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6454: real time      1.6591

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5052771E-03  (-0.4989132E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0165117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7831
  0.7831  0.7831

  free energy =  -0.180019128133E+04  energy without entropy=  -0.180019128133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0630: real time      0.0635
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.3126: real time      0.3144
  RMM-DIIS:  cpu time      1.0324: real time      1.0391
    ORTHCH:  cpu time      0.0800: real time      0.0803
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5014: real time      1.5108

 eigenvalue-minimisations  :  1254
 total energy-change (2. order) :-0.4137105E-04  (-0.6122865E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0165117 magnetization 

  free energy =  -0.180019132270E+04  energy without entropy=  -0.180019132270E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0554: real time      0.0557
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5825: real time      0.5862
    FORCOR:  cpu time      0.1014: 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  =     -1800.19132270 eV

  energy  without entropy=    -1800.19132270  energy(sigma->0) =    -1800.19132270
 
 d Force =-0.4659153E-01[-0.106E+00, 0.131E-01]  d Energy =-0.4617798E-01-0.414E-03
 d Force =-0.1127845E+01[-0.142E+01,-0.839E+00]  d Ewald  =-0.1127630E+01-0.215E-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     4.417707    1.012845
  FORCE total and by dimension   17.542993    4.365860
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.191323  see above
  kinetic energy EKIN   =        11.989730
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.201593 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1926: real time      0.1999
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135948.09 KBytes
  max/ min on nodes  :       7009.53       4327.89

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.8752: real time      8.9456


--------------------------------------- Iteration    366(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8134: real time      2.8340
       DOS:  cpu time      0.0045: real time      0.0045
    CHARGE:  cpu time      0.0657: real time      0.0660
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9548: real time      2.9763

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.7233829E-01  (-0.3117289E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0122731 magnetization 

  free energy =  -0.180011894305E+04  energy without entropy=  -0.180011894305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2668: real time      0.2685
  RMM-DIIS:  cpu time      1.0719: real time      1.0795
    ORTHCH:  cpu time      0.0560: real time      0.0565
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5202: real time      1.5305

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2062360E-02  (-0.2164787E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0130946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7265
  0.7265

  free energy =  -0.180012100541E+04  energy without entropy=  -0.180012100541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2276: real time      0.2292
  RMM-DIIS:  cpu time      1.7228: real time      1.7331
    ORTHCH:  cpu time      0.2692: real time      0.2702
       DOS:  cpu time      0.1866: real time      0.1872
    CHARGE:  cpu time      0.1259: real time      0.1264
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.6056: real time      2.6201

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4770539E-03  (-0.4700066E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0133879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8196
  0.8196  0.8196

  free energy =  -0.180012148246E+04  energy without entropy=  -0.180012148246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2850: real time      0.2866
  RMM-DIIS:  cpu time      0.8582: real time      0.8702
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2706: real time      1.2851

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.4074111E-04  (-0.5762933E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0133879 magnetization 

  free energy =  -0.180012152320E+04  energy without entropy=  -0.180012152320E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0487: real time      0.0490
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5823: real time      0.5856
    FORCOR:  cpu time      0.1018: real time      0.1021
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.12152320 eV

  energy  without entropy=    -1800.12152320  energy(sigma->0) =    -1800.12152320
 
 d Force =-0.7022006E-01[-0.129E+00,-0.110E-01]  d Energy =-0.6979950E-01-0.421E-03
 d Force =-0.1099100E+01[-0.139E+01,-0.808E+00]  d Ewald  =-0.1098839E+01-0.261E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0785: 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     4.447192    1.025220
  FORCE total and by dimension   17.757335    4.400552
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.121523  see above
  kinetic energy EKIN   =        11.919775
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.201749 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1840: real time      0.2121
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135951.66 KBytes
  max/ min on nodes  :       7006.90       4328.78

    ORTHCH:  cpu time      0.2237: real time      0.2252
     LOOP+:  cpu time      9.7072: real time      9.8132


--------------------------------------- Iteration    367(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9248: real time      2.9463
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0495: real time      3.0718

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.9256019E-01  (-0.2471157E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0104648 magnetization 

  free energy =  -0.180002892227E+04  energy without entropy=  -0.180002892227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0616
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2490: real time      0.2505
  RMM-DIIS:  cpu time      1.0235: real time      1.0308
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4541: real time      1.4650

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1890991E-02  (-0.1952926E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0098143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7488
  0.7488

  free energy =  -0.180003081326E+04  energy without entropy=  -0.180003081326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      1.2167: real time      1.2254
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6247: real time      1.6360

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4305597E-03  (-0.4257473E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0095102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6836
  0.6836  0.6836

  free energy =  -0.180003124382E+04  energy without entropy=  -0.180003124382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      0.8519: real time      0.8583
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2080: real time      1.2165

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.4443552E-04  (-0.5063149E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.0095102 magnetization 

  free energy =  -0.180003128826E+04  energy without entropy=  -0.180003128826E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5833: real time      0.5868
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.03128826 eV

  energy  without entropy=    -1800.03128826  energy(sigma->0) =    -1800.03128826
 
 d Force =-0.9071586E-01[-0.149E+00,-0.320E-01]  d Energy =-0.9023494E-01-0.481E-03
 d Force =-0.1023166E+01[-0.131E+01,-0.733E+00]  d Ewald  =-0.1022874E+01-0.292E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.707731    1.038913
  FORCE total and by dimension   17.994498    4.407001
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.031288  see above
  kinetic energy EKIN   =        11.829402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.201886 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.1908: real time      0.1988
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135954.81 KBytes
  max/ min on nodes  :       7004.20       4327.56

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.6777: real time      8.7490


--------------------------------------- Iteration    368(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7877: real time      2.8078
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9120: real time      2.9330

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1089843E+00  (-0.2370012E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0067250 magnetization 

  free energy =  -0.179992225951E+04  energy without entropy=  -0.179992225951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.0200: real time      1.0269
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4307: real time      1.4403

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1897331E-02  (-0.1938835E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0072251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5889
  0.5889

  free energy =  -0.179992415684E+04  energy without entropy=  -0.179992415684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.4360: real time      1.4533
    ORTHCH:  cpu time      0.0695: real time      0.0698
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0739: real time      0.0742
    MIXING:  cpu time      0.0072: real time      0.0072
    --------------------------------------------
      LOOP:  cpu time      1.8913: real time      1.9111

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4445004E-03  (-0.4441070E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0075454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5556
  0.5556  0.5556

  free energy =  -0.179992460134E+04  energy without entropy=  -0.179992460134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0921
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.9021: real time      0.9085
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2916: real time      1.3003

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.3998363E-04  (-0.4860532E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0075454 magnetization 

  free energy =  -0.179992464132E+04  energy without entropy=  -0.179992464132E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5828: real time      0.5859
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0515: real time      0.0516
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.92464132 eV

  energy  without entropy=    -1799.92464132  energy(sigma->0) =    -1799.92464132
 
 d Force =-0.1072054E+00[-0.165E+00,-0.493E-01]  d Energy =-0.1066469E+00-0.559E-03
 d Force =-0.8964800E+00[-0.119E+01,-0.607E+00]  d Ewald  =-0.8961585E+00-0.321E-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     5.117963    1.052890
  FORCE total and by dimension   18.236597    4.389675
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.924641  see above
  kinetic energy EKIN   =        11.722585
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.202057 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.1928: real time      0.1988
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135945.92 KBytes
  max/ min on nodes  :       7002.70       4325.46

    ORTHCH:  cpu time      0.2641: real time      0.2655
     LOOP+:  cpu time      8.9107: real time      8.9860


--------------------------------------- Iteration    369(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0838: real time      0.0845
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8719: real time      2.8927
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      3.0208: real time      3.0425

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) : 0.1204094E+00  (-0.2528999E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0070891 magnetization 

  free energy =  -0.179980419190E+04  energy without entropy=  -0.179980419190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0628
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2712: real time      0.2728
  RMM-DIIS:  cpu time      1.0698: real time      1.0790
    ORTHCH:  cpu time      0.0777: real time      0.0788
       DOS:  cpu time      0.0029: real time      0.0030
    CHARGE:  cpu time      0.0620: real time      0.0646
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      1.5593: real time      1.5757

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1742500E-02  (-0.1786983E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0057005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4710
  0.4710

  free energy =  -0.179980593440E+04  energy without entropy=  -0.179980593440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0665
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.3465: real time      0.3544
  RMM-DIIS:  cpu time      1.4279: real time      1.4486
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9594: real time      1.9902

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3968098E-03  (-0.3961298E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0048313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6738
  0.6738  0.6738

  free energy =  -0.179980633121E+04  energy without entropy=  -0.179980633121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      0.8282: real time      0.8338
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1841: real time      1.1920

 eigenvalue-minimisations  :  1164
 total energy-change (2. order) :-0.3140420E-04  (-0.4503188E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0048313 magnetization 

  free energy =  -0.179980636261E+04  energy without entropy=  -0.179980636261E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5840: real time      0.5872
    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  =     -1799.80636261 eV

  energy  without entropy=    -1799.80636261  energy(sigma->0) =    -1799.80636261
 
 d Force =-0.1188806E+00[-0.176E+00,-0.619E-01]  d Energy =-0.1182787E+00-0.602E-03
 d Force =-0.7178137E+00[-0.100E+01,-0.431E+00]  d Ewald  =-0.7174833E+00-0.330E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.499863    1.066169
  FORCE total and by dimension   18.466588    4.348790
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.806363  see above
  kinetic energy EKIN   =        11.604105
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.202258 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.007
    WAVPRE:  cpu time      0.1832: real time      0.2256
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135949.37 KBytes
  max/ min on nodes  :       7001.26       4327.91

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      9.0618: real time      9.1904


--------------------------------------- Iteration    370(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7627: real time      2.7825
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8871: real time      2.9078

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1271667E+00  (-0.2461976E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0037606 magnetization 

  free energy =  -0.179967916455E+04  energy without entropy=  -0.179967916455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0209: real time      1.0281
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4425

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1741755E-02  (-0.1841494E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0041758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5633
  0.5633

  free energy =  -0.179968090630E+04  energy without entropy=  -0.179968090630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.3021: real time      1.3110
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7115: real time      1.7230

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3957043E-03  (-0.3965712E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0044400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  0.8068  0.8068

  free energy =  -0.179968130201E+04  energy without entropy=  -0.179968130201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2461: real time      0.2476
  RMM-DIIS:  cpu time      0.8477: real time      0.8535
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2219: real time      1.2300

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.2252008E-04  (-0.4964390E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0044400 magnetization 

  free energy =  -0.179968132453E+04  energy without entropy=  -0.179968132453E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5817: real time      0.5849
    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      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.68132453 eV

  energy  without entropy=    -1799.68132453  energy(sigma->0) =    -1799.68132453
 
 d Force =-0.1255633E+00[-0.182E+00,-0.694E-01]  d Energy =-0.1250381E+00-0.525E-03
 d Force =-0.4881765E+00[-0.771E+00,-0.205E+00]  d Ewald  =-0.4878521E+00-0.324E-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     5.822955    1.077595
  FORCE total and by dimension   18.664487    4.285341
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.681325  see above
  kinetic energy EKIN   =        11.478921
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.202404 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   307.168
 mean temperature <T/S>/<1/S>  :   307.168

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1955: real time      0.2089
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135946.52 KBytes
  max/ min on nodes  :       7000.98       4329.75

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.5983: real time      8.6942


--------------------------------------- Iteration    371(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.7887: real time      2.8091
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9140: real time      2.9352

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1293453E+00  (-0.2165496E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0048015 magnetization 

  free energy =  -0.179955195669E+04  energy without entropy=  -0.179955195669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0815
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.0181: real time      1.0248
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4483: real time      1.4579

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1700112E-02  (-0.1756875E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0035416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6445
  0.6445

  free energy =  -0.179955365680E+04  energy without entropy=  -0.179955365680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.2191: real time      1.2274
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6297: real time      1.6406

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4002610E-03  (-0.4007517E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0029136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7488
  0.7488  0.7488

  free energy =  -0.179955405706E+04  energy without entropy=  -0.179955405706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.8231: real time      0.8290
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1835: real time      1.1919

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.3520744E-04  (-0.4731861E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0029136 magnetization 

  free energy =  -0.179955409227E+04  energy without entropy=  -0.179955409227E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5840: real time      0.5871
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.55409227 eV

  energy  without entropy=    -1799.55409227  energy(sigma->0) =    -1799.55409227
 
 d Force =-0.1277303E+00[-0.183E+00,-0.723E-01]  d Energy =-0.1272323E+00-0.498E-03
 d Force =-0.2108209E+00[-0.490E+00, 0.687E-01]  d Ewald  =-0.2105094E+00-0.311E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0876


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.074237    1.087064
  FORCE total and by dimension   18.828502    4.366460
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.554092  see above
  kinetic energy EKIN   =        11.351542
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.202551 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.1844: real time      0.2394
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135943.70 KBytes
  max/ min on nodes  :       7000.14       4328.64

    ORTHCH:  cpu time      0.2237: real time      0.2249
     LOOP+:  cpu time      8.5134: real time      8.6392


--------------------------------------- Iteration    372(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8915: real time      2.9114
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0595: real time      0.0597
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0252: real time      3.0460

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1274366E+00  (-0.2873058E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0032593 magnetization 

  free energy =  -0.179942662051E+04  energy without entropy=  -0.179942662051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0891
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2518: real time      0.2533
  RMM-DIIS:  cpu time      1.0369: real time      1.0437
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4978: real time      1.5072

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1700742E-02  (-0.1761755E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0036135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7278
  0.7278

  free energy =  -0.179942832125E+04  energy without entropy=  -0.179942832125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2337: real time      0.2353
  RMM-DIIS:  cpu time      1.2074: real time      1.2163
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6219: real time      1.6335

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3658348E-03  (-0.3666259E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0039338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6735
  0.6735  0.6735

  free energy =  -0.179942868709E+04  energy without entropy=  -0.179942868709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0791
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      0.9411: real time      0.9475
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3151: real time      1.3255

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.3500229E-04  (-0.4627058E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0039338 magnetization 

  free energy =  -0.179942872209E+04  energy without entropy=  -0.179942872209E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0381: real time      0.0381
    FORNL :  cpu time      0.5831: real time      0.5868
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.42872209 eV

  energy  without entropy=    -1799.42872209  energy(sigma->0) =    -1799.42872209
 
 d Force =-0.1258379E+00[-0.181E+00,-0.710E-01]  d Energy =-0.1253702E+00-0.468E-03
 d Force = 0.1100270E+00[-0.165E+00, 0.385E+00]  d Ewald  = 0.1103073E+00-0.280E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.231555    1.094095
  FORCE total and by dimension   18.950277    4.493487
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.428722  see above
  kinetic energy EKIN   =        11.226013
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.202709 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1920: real time      0.1986
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135937.76 KBytes
  max/ min on nodes  :       6999.84       4329.29

    ORTHCH:  cpu time      0.2634: real time      0.2649
     LOOP+:  cpu time      8.8408: real time      8.9092


--------------------------------------- Iteration    373(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8040: real time      2.8266
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9277: real time      2.9512

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1220671E+00  (-0.2127484E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0062635 magnetization 

  free energy =  -0.179930661995E+04  energy without entropy=  -0.179930661995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0172: real time      1.0245
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0060: real time      0.0061
    CHARGE:  cpu time      0.0869: real time      0.0873
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4695: real time      1.4794

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1637123E-02  (-0.1688642E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0046201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6673
  0.6673

  free energy =  -0.179930825707E+04  energy without entropy=  -0.179930825707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0629
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2322: real time      0.2336
  RMM-DIIS:  cpu time      1.2193: real time      1.2279
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6345: real time      1.6457

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4163784E-03  (-0.4186500E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0037560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6174
  0.6174  0.6174

  free energy =  -0.179930867345E+04  energy without entropy=  -0.179930867345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0835: real time      0.0840
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      0.8337: real time      0.8396
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2160: real time      1.2243

 eigenvalue-minimisations  :  1173
 total energy-change (2. order) :-0.3546699E-04  (-0.4400891E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0037560 magnetization 

  free energy =  -0.179930870891E+04  energy without entropy=  -0.179930870891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0528: real time      0.0530
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6197: real time      0.6231
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.30870891 eV

  energy  without entropy=    -1799.30870891  energy(sigma->0) =    -1799.30870891
 
 d Force =-0.1204511E+00[-0.175E+00,-0.660E-01]  d Energy =-0.1200132E+00-0.438E-03
 d Force = 0.4687699E+00[ 0.198E+00, 0.740E+00]  d Ewald  = 0.4690025E+00-0.233E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0837


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.284900    1.099156
  FORCE total and by dimension   19.037942    4.558633
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.308709  see above
  kinetic energy EKIN   =        11.105837
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.202872 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1854: real time      0.2136
    FEWALD:  cpu time      0.0071: real time      0.0074

 real space projection operators:
  total allocation   :     135932.09 KBytes
  max/ min on nodes  :       6997.79       4327.52

    ORTHCH:  cpu time      0.2588: real time      0.2603
     LOOP+:  cpu time      8.6612: real time      8.7599


--------------------------------------- Iteration    374(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7461: real time      2.7665
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8703: real time      2.8916

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1135360E+00  (-0.3141184E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0047933 magnetization 

  free energy =  -0.179919513745E+04  energy without entropy=  -0.179919513745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0620
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.0219: real time      1.0289
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4370: real time      1.4473

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1771695E-02  (-0.1838411E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0055272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5415
  0.5415

  free energy =  -0.179919690915E+04  energy without entropy=  -0.179919690915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2310: real time      0.2328
  RMM-DIIS:  cpu time      1.2007: real time      1.2096
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6123: real time      1.6241

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3687497E-03  (-0.3723798E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0061282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6626
  0.6626  0.6626

  free energy =  -0.179919727790E+04  energy without entropy=  -0.179919727790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      0.8545: real time      0.8611
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2135: real time      1.2224

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.2633280E-04  (-0.4944130E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0061282 magnetization 

  free energy =  -0.179919730423E+04  energy without entropy=  -0.179919730423E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5825: real time      0.5858
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.19730423 eV

  energy  without entropy=    -1799.19730423  energy(sigma->0) =    -1799.19730423
 
 d Force =-0.1118370E+00[-0.166E+00,-0.580E-01]  d Energy =-0.1114047E+00-0.432E-03
 d Force = 0.8594011E+00[ 0.593E+00, 0.113E+01]  d Ewald  = 0.8595844E+00-0.183E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.223290    1.102586
  FORCE total and by dimension   19.097343    4.553960
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.197304  see above
  kinetic energy EKIN   =        10.994248
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.203056 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1925: real time      0.1986
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135932.41 KBytes
  max/ min on nodes  :       6998.50       4327.04

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.4763: real time      8.5447


--------------------------------------- Iteration    375(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.7589: real time      2.7790
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8831: real time      2.9041

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1016549E+00  (-0.1507746E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0097078 magnetization 

  free energy =  -0.179909562296E+04  energy without entropy=  -0.179909562296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2314: real time      0.2330
  RMM-DIIS:  cpu time      1.0205: real time      1.0295
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0518: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4333: real time      1.4452

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1503370E-02  (-0.1553477E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0081223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4822
  0.4822

  free energy =  -0.179909712633E+04  energy without entropy=  -0.179909712633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2904: real time      0.2920
  RMM-DIIS:  cpu time      1.2225: real time      1.2315
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6923: real time      1.7040

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.3924478E-03  (-0.3960464E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0071207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7186
  0.7186  0.7186

  free energy =  -0.179909751878E+04  energy without entropy=  -0.179909751878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      0.8535: real time      0.8593
    ORTHCH:  cpu time      0.0618: real time      0.0621
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2176: real time      1.2258

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.2325168E-04  (-0.4243163E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0071207 magnetization 

  free energy =  -0.179909754203E+04  energy without entropy=  -0.179909754203E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5878: real time      0.5910
    FORCOR:  cpu time      0.1001: real time      0.1005
    FORHAR:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.09754203 eV

  energy  without entropy=    -1799.09754203  energy(sigma->0) =    -1799.09754203
 
 d Force =-0.1001562E+00[-0.154E+00,-0.468E-01]  d Energy =-0.9976220E-01-0.394E-03
 d Force = 0.1275426E+01[ 0.101E+01, 0.154E+01]  d Ewald  = 0.1275547E+01-0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     6.041805    1.104613
  FORCE total and by dimension   19.132456    4.474535
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.097542  see above
  kinetic energy EKIN   =        10.894316
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.203226 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1836: real time      0.2262
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135924.80 KBytes
  max/ min on nodes  :       6997.26       4326.10

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.5650: real time      8.6702


--------------------------------------- Iteration    376(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8288: real time      2.8480
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9536: real time      2.9736

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.8690129E-01  (-0.2055184E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0093960 magnetization 

  free energy =  -0.179901061749E+04  energy without entropy=  -0.179901061749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0627
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.1110: real time      1.1180
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5230: real time      1.5336

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1492871E-02  (-0.1604540E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0103955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6064
  0.6064

  free energy =  -0.179901211036E+04  energy without entropy=  -0.179901211036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2873: real time      0.2912
  RMM-DIIS:  cpu time      1.2185: real time      1.2275
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6874: real time      1.7016

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3474757E-03  (-0.3562019E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0112259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8245
  0.8245  0.8245

  free energy =  -0.179901245783E+04  energy without entropy=  -0.179901245783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2306: real time      0.2319
  RMM-DIIS:  cpu time      0.8396: real time      0.8453
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1979: real time      1.2058

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.8858740E-05  (-0.4640580E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0112259 magnetization 

  free energy =  -0.179901246669E+04  energy without entropy=  -0.179901246669E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5836: real time      0.5868
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.01246669 eV

  energy  without entropy=    -1799.01246669  energy(sigma->0) =    -1799.01246669
 
 d Force =-0.8534770E-01[-0.138E+00,-0.328E-01]  d Energy =-0.8507534E-01-0.272E-03
 d Force = 0.1709938E+01[ 0.145E+01, 0.197E+01]  d Ewald  = 0.1710007E+01-0.689E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.754334    1.105855
  FORCE total and by dimension   19.153965    4.327884
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.012467  see above
  kinetic energy EKIN   =        10.809175
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.203291 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1841: real time      0.2285
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135929.82 KBytes
  max/ min on nodes  :       6996.56       4326.77

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.6963: real time      8.8021


--------------------------------------- Iteration    377(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.7701: real time      2.7909
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8940: real time      2.9157

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6878518E-01  (-0.1857908E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0152567 magnetization 

  free energy =  -0.179894367265E+04  energy without entropy=  -0.179894367265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0440: real time      1.0513
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4581: real time      1.4681

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1297468E-02  (-0.1355419E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0140879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6999
  0.6999

  free energy =  -0.179894497012E+04  energy without entropy=  -0.179894497012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.2114: real time      1.2198
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6213: real time      1.6324

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.2907351E-03  (-0.2950515E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0135253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  0.7946  0.7946

  free energy =  -0.179894526086E+04  energy without entropy=  -0.179894526086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      0.8103: real time      0.8163
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1690: real time      1.1774

 eigenvalue-minimisations  :  1141
 total energy-change (2. order) :-0.2296864E-04  (-0.3691165E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0135253 magnetization 

  free energy =  -0.179894528383E+04  energy without entropy=  -0.179894528383E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0529
    FORLOC:  cpu time      0.1323: real time      0.1327
    FORNL :  cpu time      1.0244: real time      1.0321
    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  =     -1798.94528383 eV

  energy  without entropy=    -1798.94528383  energy(sigma->0) =    -1798.94528383
 
 d Force =-0.6734287E-01[-0.119E+00,-0.155E-01]  d Energy =-0.6718287E-01-0.160E-03
 d Force = 0.2154964E+01[ 0.190E+01, 0.241E+01]  d Ewald  = 0.2154988E+01-0.240E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0876


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.374076    1.106396
  FORCE total and by dimension   19.163349    4.118002
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.945284  see above
  kinetic energy EKIN   =        10.742017
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.203267 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1827: real time      0.2102
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135930.87 KBytes
  max/ min on nodes  :       6994.70       4326.82

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      9.0129: real time      9.1181


--------------------------------------- Iteration    378(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7334: real time      2.7535
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8581: real time      2.8790

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4759702E-01  (-0.1532780E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0171766 magnetization 

  free energy =  -0.179889766384E+04  energy without entropy=  -0.179889766384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0905: real time      0.0911
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2302: real time      0.2319
  RMM-DIIS:  cpu time      1.0233: real time      1.0305
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4658: real time      1.4758

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1223190E-02  (-0.1287557E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0181799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7198
  0.7198

  free energy =  -0.179889888703E+04  energy without entropy=  -0.179889888703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.2121: real time      1.2247
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6245: real time      1.6397

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.2733733E-03  (-0.2795265E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0188451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6275
  0.6275  0.6275

  free energy =  -0.179889916040E+04  energy without entropy=  -0.179889916040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2308: real time      0.2326
  RMM-DIIS:  cpu time      0.7882: real time      0.7936
    ORTHCH:  cpu time      0.0578: real time      0.0582
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1475: real time      1.1555

 eigenvalue-minimisations  :  1109
 total energy-change (2. order) :-0.2109024E-04  (-0.3264553E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0188451 magnetization 

  free energy =  -0.179889918149E+04  energy without entropy=  -0.179889918149E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5806: real time      0.5869
    FORCOR:  cpu time      0.1116: real time      0.1120
    FORHAR:  cpu time      0.0721: real time      0.0723
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.89918149 eV

  energy  without entropy=    -1798.89918149  energy(sigma->0) =    -1798.89918149
 
 d Force =-0.4620563E-01[-0.971E-01, 0.466E-02]  d Energy =-0.4610233E-01-0.103E-03
 d Force = 0.2601988E+01[ 0.235E+01, 0.286E+01]  d Ewald  = 0.2601985E+01 0.295E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0818


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.916675    1.106223
  FORCE total and by dimension   19.160353    4.237624
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.899181  see above
  kinetic energy EKIN   =        10.695958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.203224 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2116: real time      0.2179
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135928.09 KBytes
  max/ min on nodes  :       6993.28       4325.91

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.4948: real time      8.5686


--------------------------------------- Iteration    379(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7925: real time      2.8130
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9163: real time      2.9376

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2375111E-01  (-0.1370785E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0240981 magnetization 

  free energy =  -0.179887540929E+04  energy without entropy=  -0.179887540929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0790
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      1.0202: real time      1.0274
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4503: real time      1.4602

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1395405E-02  (-0.1429321E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0229524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5790
  0.5790

  free energy =  -0.179887680469E+04  energy without entropy=  -0.179887680469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.2555: real time      1.2640
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6653: real time      1.6765

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.3870996E-03  (-0.3914939E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0222583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6032
  0.6032  0.6032

  free energy =  -0.179887719179E+04  energy without entropy=  -0.179887719179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0640
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      0.7989: real time      0.8045
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1555: real time      1.1679

 eigenvalue-minimisations  :  1131
 total energy-change (2. order) :-0.2763409E-04  (-0.3697265E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0222583 magnetization 

  free energy =  -0.179887721943E+04  energy without entropy=  -0.179887721943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6028: real time      0.6063
    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  =     -1798.87721943 eV

  energy  without entropy=    -1798.87721943  energy(sigma->0) =    -1798.87721943
 
 d Force =-0.2209105E-01[-0.721E-01, 0.279E-01]  d Energy =-0.2196206E-01-0.129E-03
 d Force = 0.3040889E+01[ 0.279E+01, 0.329E+01]  d Ewald  = 0.3040872E+01 0.178E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0948: real time      0.0972


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.629864    1.104698
  FORCE total and by dimension   19.133926    4.611901
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0052: real time      0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.877219  see above
  kinetic energy EKIN   =        10.673946
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.203274 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1879: real time      0.2242
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135932.56 KBytes
  max/ min on nodes  :       6995.27       4324.87

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.5705: real time      8.6744


--------------------------------------- Iteration    380(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7504: real time      2.7709
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8734: real time      2.8948

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2738949E-02  (-0.1985511E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0254909 magnetization 

  free energy =  -0.179887993074E+04  energy without entropy=  -0.179887993074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.0571: real time      1.0641
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4667: real time      1.4765

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1343071E-02  (-0.1431574E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0276702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5823
  0.5823

  free energy =  -0.179888127381E+04  energy without entropy=  -0.179888127381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.2205: real time      1.2290
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6309: real time      1.6420

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.3428272E-03  (-0.3493537E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0291620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  0.7737  0.7737

  free energy =  -0.179888161664E+04  energy without entropy=  -0.179888161664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0832
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      0.8449: real time      0.8505
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2240: real time      1.2320

 eigenvalue-minimisations  :  1147
 total energy-change (2. order) :-0.1274378E-04  (-0.4203563E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0291620 magnetization 

  free energy =  -0.179888162938E+04  energy without entropy=  -0.179888162938E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0511
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6662: real time      0.6706
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.88162938 eV

  energy  without entropy=    -1798.88162938  energy(sigma->0) =    -1798.88162938
 
 d Force = 0.4260055E-02[-0.450E-01, 0.535E-01]  d Energy = 0.4409957E-02-0.150E-03
 d Force = 0.3460015E+01[ 0.321E+01, 0.371E+01]  d Ewald  = 0.3460011E+01 0.335E-05


--------------------------------------------------------------------------------------------------------


    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     4.882233    1.101126
  FORCE total and by dimension   19.072055    4.864805
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.881629  see above
  kinetic energy EKIN   =        10.678181
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.203449 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   282.469
 mean temperature <T/S>/<1/S>  :   282.469

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1954: real time      0.2086
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135938.08 KBytes
  max/ min on nodes  :       6994.40       4325.34

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.6267: real time      8.7015


--------------------------------------- Iteration    381(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8440: real time      2.8652
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9678: real time      2.9899

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.3003831E-01  (-0.1713713E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0350183 magnetization 

  free energy =  -0.179891165495E+04  energy without entropy=  -0.179891165495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0621
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0223: real time      1.0294
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4350: real time      1.4455

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1153280E-02  (-0.1211795E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0341381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5916
  0.5916

  free energy =  -0.179891280823E+04  energy without entropy=  -0.179891280823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.2145: real time      1.2230
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6241: real time      1.6353

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.2843979E-03  (-0.2890533E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0334851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  0.7793  0.7793

  free energy =  -0.179891309263E+04  energy without entropy=  -0.179891309263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.7859: real time      0.7914
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1425: real time      1.1504

 eigenvalue-minimisations  :  1094
 total energy-change (2. order) :-0.1601974E-04  (-0.3339033E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0334851 magnetization 

  free energy =  -0.179891310865E+04  energy without entropy=  -0.179891310865E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5853: real time      0.5888
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.91310865 eV

  energy  without entropy=    -1798.91310865  energy(sigma->0) =    -1798.91310865
 
 d Force = 0.3139276E-01[-0.177E-01, 0.804E-01]  d Energy = 0.3147926E-01-0.865E-04
 d Force = 0.3846105E+01[ 0.359E+01, 0.411E+01]  d Ewald  = 0.3846129E+01-0.245E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: 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     4.995963    1.094816
  FORCE total and by dimension   18.962766    4.977652
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.913109  see above
  kinetic energy EKIN   =        10.709419
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.203690 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1910: real time      0.1988
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135941.43 KBytes
  max/ min on nodes  :       6992.95       4324.98

    ORTHCH:  cpu time      0.2224: real time      0.2261
     LOOP+:  cpu time      8.5138: real time      8.5876


--------------------------------------- Iteration    382(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7740: real time      2.7940
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8981: real time      2.9190

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.5578893E-01  (-0.1650291E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0379338 magnetization 

  free energy =  -0.179896888155E+04  energy without entropy=  -0.179896888155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0664: real time      1.0741
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4758: real time      1.4863

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1177942E-02  (-0.1231612E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0402159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6270
  0.6270

  free energy =  -0.179897005950E+04  energy without entropy=  -0.179897005949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.2058: real time      1.2208
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0637: real time      0.0640
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.6311: real time      1.6487

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.2805361E-03  (-0.2865910E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0415020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6733
  0.6733  0.6733

  free energy =  -0.179897034003E+04  energy without entropy=  -0.179897034002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0735: real time      0.0740
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      0.7677: real time      0.7729
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1393: real time      1.1468

 eigenvalue-minimisations  :  1066
 total energy-change (2. order) :-0.1613693E-04  (-0.3257517E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0415020 magnetization 

  free energy =  -0.179897035617E+04  energy without entropy=  -0.179897035616E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5822: real time      0.5855
    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  =     -1798.97035617 eV

  energy  without entropy=    -1798.97035616  energy(sigma->0) =    -1798.97035617
 
 d Force = 0.5718160E-01[ 0.781E-02, 0.107E+00]  d Energy = 0.5724752E-01-0.659E-04
 d Force = 0.4185698E+01[ 0.392E+01, 0.445E+01]  d Ewald  = 0.4185753E+01-0.554E-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     4.962203    1.085482
  FORCE total and by dimension   18.801092    4.941033
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.970356  see above
  kinetic energy EKIN   =        10.766305
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.204051 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1840: real time      0.2416
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135927.58 KBytes
  max/ min on nodes  :       6990.88       4322.01

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.4780: real time      8.6012


--------------------------------------- Iteration    383(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.9797: real time      3.0040
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1033: real time      3.1284

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7765597E-01  (-0.1813331E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0480328 magnetization 

  free energy =  -0.179904799600E+04  energy without entropy=  -0.179904799593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0611
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0522: real time      1.0742
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4636: real time      1.4900

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1407436E-02  (-0.1447445E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0472711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  0.6459

  free energy =  -0.179904940344E+04  energy without entropy=  -0.179904940336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      1.2305: real time      1.2398
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6407: real time      1.6527

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.3853576E-03  (-0.3868276E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0466201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6508
  0.6508  0.6508

  free energy =  -0.179904978879E+04  energy without entropy=  -0.179904978872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8100: real time      0.8157
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1677: real time      1.1757

 eigenvalue-minimisations  :  1129
 total energy-change (2. order) :-0.2852036E-04  (-0.3855324E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0466201 magnetization 

  free energy =  -0.179904981732E+04  energy without entropy=  -0.179904981724E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5827: real time      0.5861
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.04981732 eV

  energy  without entropy=    -1799.04981724  energy(sigma->0) =    -1799.04981728
 
 d Force = 0.7937963E-01[ 0.291E-01, 0.130E+00]  d Energy = 0.7946115E-01-0.815E-04
 d Force = 0.4465439E+01[ 0.419E+01, 0.474E+01]  d Ewald  = 0.4465520E+01-0.807E-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     4.784599    1.073289
  FORCE total and by dimension   18.589911    4.757711
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.049817  see above
  kinetic energy EKIN   =        10.845260
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.204558 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1834: real time      0.2197
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135925.95 KBytes
  max/ min on nodes  :       6993.33       4317.98

    ORTHCH:  cpu time      0.2228: real time      0.2240
     LOOP+:  cpu time      8.7097: real time      8.8297


--------------------------------------- Iteration    384(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8543: real time      2.8750
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9780: real time      2.9996

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.9417359E-01  (-0.2857554E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0506240 magnetization 

  free energy =  -0.179914396239E+04  energy without entropy=  -0.179914396191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0224: real time      1.0297
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4358: real time      1.4460

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1550197E-02  (-0.1632231E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0539974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6473
  0.6473

  free energy =  -0.179914551258E+04  energy without entropy=  -0.179914551207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2297: real time      0.2315
  RMM-DIIS:  cpu time      1.2108: real time      1.2195
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6223: real time      1.6339

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3578865E-03  (-0.3594741E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0559310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6465
  0.6465  0.6465

  free energy =  -0.179914587047E+04  energy without entropy=  -0.179914586997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2275: real time      0.2291
  RMM-DIIS:  cpu time      0.8436: real time      0.8494
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1996: real time      1.2078

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.2509336E-04  (-0.4320119E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0559310 magnetization 

  free energy =  -0.179914589556E+04  energy without entropy=  -0.179914589507E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5835: real time      0.5869
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.14589556 eV

  energy  without entropy=    -1799.14589507  energy(sigma->0) =    -1799.14589532
 
 d Force = 0.9599859E-01[ 0.445E-01, 0.148E+00]  d Energy = 0.9607825E-01-0.797E-04
 d Force = 0.4674068E+01[ 0.439E+01, 0.496E+01]  d Ewald  = 0.4674174E+01-0.106E-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     4.475887    1.058815
  FORCE total and by dimension   18.339212    4.439078
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.145896  see above
  kinetic energy EKIN   =        10.940734
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.205161 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1926: real time      0.1991
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135927.09 KBytes
  max/ min on nodes  :       6995.23       4317.52

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.5805: real time      8.6493


--------------------------------------- Iteration    385(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.6934: real time      2.7134
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8174: real time      2.8385

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1035843E+00  (-0.2728951E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0641143 magnetization 

  free energy =  -0.179924945476E+04  energy without entropy=  -0.179924945214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0968: real time      0.0974
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      1.0212: real time      1.0282
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4699: real time      1.4797

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1551406E-02  (-0.1618019E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0629837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5954
  0.5954

  free energy =  -0.179925100616E+04  energy without entropy=  -0.179925100354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      1.2084: real time      1.2172
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6194: real time      1.6309

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.3511242E-03  (-0.3521760E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0619066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6796
  0.6796  0.6796

  free energy =  -0.179925135729E+04  energy without entropy=  -0.179925135468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      0.8454: real time      0.8516
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2059: real time      1.2144

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.2758508E-04  (-0.4344472E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0619066 magnetization 

  free energy =  -0.179925138487E+04  energy without entropy=  -0.179925138228E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6300: real time      0.6333
    FORCOR:  cpu time      0.1015: real time      0.1020
    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  =     -1799.25138487 eV

  energy  without entropy=    -1799.25138228  energy(sigma->0) =    -1799.25138357
 
 d Force = 0.1054355E+00[ 0.522E-01, 0.159E+00]  d Energy = 0.1054893E+00-0.539E-04
 d Force = 0.4803036E+01[ 0.450E+01, 0.510E+01]  d Ewald  = 0.4803138E+01-0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: real time      0.0965


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.060051    1.043399
  FORCE total and by dimension   18.072204    4.006608
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.251385  see above
  kinetic energy EKIN   =        11.045595
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.205790 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1892: real time      0.2031
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135921.76 KBytes
  max/ min on nodes  :       6995.56       4317.46

    ORTHCH:  cpu time      0.2235: real time      0.2256
     LOOP+:  cpu time      8.5038: real time      8.5985


--------------------------------------- Iteration    386(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0609
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.7996: real time      2.8190
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9251: real time      2.9454

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1046685E+00  (-0.2213670E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0653966 magnetization 

  free energy =  -0.179935602577E+04  energy without entropy=  -0.179935601474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0823: real time      0.0829
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0195: real time      1.0270
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4530: real time      1.4632

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1778597E-02  (-0.1900501E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0697891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6170
  0.6170

  free energy =  -0.179935780436E+04  energy without entropy=  -0.179935779291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2336: real time      0.2353
  RMM-DIIS:  cpu time      1.2627: real time      1.2711
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6749: real time      1.6863

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4788425E-03  (-0.4821172E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0723809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7310
  0.7310  0.7310

  free energy =  -0.179935828320E+04  energy without entropy=  -0.179935827192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0631
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      0.8967: real time      0.9026
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2558: real time      1.2675

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2328493E-04  (-0.5414077E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0723809 magnetization 

  free energy =  -0.179935830649E+04  energy without entropy=  -0.179935829527E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6117: real time      0.6286
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.35830649 eV

  energy  without entropy=    -1799.35829527  energy(sigma->0) =    -1799.35830088
 
 d Force = 0.1068649E+00[ 0.519E-01, 0.162E+00]  d Energy = 0.1069216E+00-0.568E-04
 d Force = 0.4847568E+01[ 0.453E+01, 0.516E+01]  d Ewald  = 0.4847655E+01-0.864E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.684590    1.028148
  FORCE total and by dimension   17.808041    3.486196
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.358306  see above
  kinetic energy EKIN   =        11.151885
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.206422 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.1922: real time      0.1988
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135918.72 KBytes
  max/ min on nodes  :       6994.45       4316.07

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.6791: real time      8.7625


--------------------------------------- Iteration    387(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.8424: real time      2.8629
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9678: real time      2.9891

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.9830754E-01  (-0.2545269E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0807109 magnetization 

  free energy =  -0.179945659075E+04  energy without entropy=  -0.179945655031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.0199: real time      1.0268
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4339: real time      1.4434

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1767046E-02  (-0.1843877E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0800891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5821
  0.5821

  free energy =  -0.179945835779E+04  energy without entropy=  -0.179945831922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.2143: real time      1.2229
    ORTHCH:  cpu time      0.0870: real time      0.0874
       DOS:  cpu time      0.0031: real time      0.0032
    CHARGE:  cpu time      0.0692: real time      0.0695
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6753: real time      1.6865

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4400830E-03  (-0.4403971E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0792186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7267
  0.7267  0.7267

  free energy =  -0.179945879787E+04  energy without entropy=  -0.179945875882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0839: real time      0.0844
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.8857: real time      0.8918
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2659: real time      1.2742

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.2849277E-04  (-0.5114372E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0792186 magnetization 

  free energy =  -0.179945882637E+04  energy without entropy=  -0.179945878736E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5828: real time      0.5860
    FORCOR:  cpu time      0.1076: real time      0.1125
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.45882637 eV

  energy  without entropy=    -1799.45878736  energy(sigma->0) =    -1799.45880687
 
 d Force = 0.1004645E+00[ 0.440E-01, 0.157E+00]  d Energy = 0.1005199E+00-0.554E-04
 d Force = 0.4807017E+01[ 0.448E+01, 0.513E+01]  d Ewald  = 0.4807068E+01-0.508E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0916


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.288838    1.014535
  FORCE total and by dimension   17.572261    3.154908
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.458826  see above
  kinetic energy EKIN   =        11.251827
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.207000 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.1852: real time      0.2126
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135920.34 KBytes
  max/ min on nodes  :       6994.13       4313.23

    ORTHCH:  cpu time      0.2215: real time      0.2228
     LOOP+:  cpu time      8.6846: real time      8.7913


--------------------------------------- Iteration    388(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7813: real time      2.8020
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9054: real time      2.9269

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.8509786E-01  (-0.2998918E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0845355 magnetization 

  free energy =  -0.179954389574E+04  energy without entropy=  -0.179954378254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0633
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0207: real time      1.0276
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4352: real time      1.4458

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1804041E-02  (-0.1889365E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0882282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6254
  0.6254

  free energy =  -0.179954569978E+04  energy without entropy=  -0.179954558205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2301: real time      0.2319
  RMM-DIIS:  cpu time      1.2031: real time      1.2116
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6136: real time      1.6250

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4021628E-03  (-0.4013314E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0903325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7237
  0.7237  0.7237

  free energy =  -0.179954610194E+04  energy without entropy=  -0.179954598556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8551: real time      0.8614
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2118: real time      1.2205

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.3065179E-04  (-0.5233411E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0903325 magnetization 

  free energy =  -0.179954613259E+04  energy without entropy=  -0.179954601578E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5832: real time      0.5866
    FORCOR:  cpu time      0.1015: real time      0.1020
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.54613259 eV

  energy  without entropy=    -1799.54601578  energy(sigma->0) =    -1799.54607418
 
 d Force = 0.8730033E-01[ 0.298E-01, 0.145E+00]  d Energy = 0.8730622E-01-0.589E-05
 d Force = 0.4685198E+01[ 0.435E+01, 0.502E+01]  d Ewald  = 0.4685206E+01-0.783E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.225379    1.003510
  FORCE total and by dimension   17.381310    3.214140
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.546133  see above
  kinetic energy EKIN   =        11.338691
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.207441 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1913: real time      0.1980
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135929.10 KBytes
  max/ min on nodes  :       6994.52       4315.06

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.5077: real time      8.5768


--------------------------------------- Iteration    389(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7819: real time      2.8021
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9045: real time      2.9256

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6664361E-01  (-0.2915838E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0997395 magnetization 

  free energy =  -0.179961274555E+04  energy without entropy=  -0.179961244163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0750: real time      0.0755
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2360: real time      0.2376
  RMM-DIIS:  cpu time      1.0244: real time      1.0316
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4571: real time      1.4671

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1839905E-02  (-0.1904324E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0990394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6158
  0.6158

  free energy =  -0.179961458546E+04  energy without entropy=  -0.179961430721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2361: real time      0.2377
  RMM-DIIS:  cpu time      1.2382: real time      1.2465
    ORTHCH:  cpu time      0.0564: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6540: real time      1.6652

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4041938E-03  (-0.4030208E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0986469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6414
  0.6414  0.6414

  free energy =  -0.179961498965E+04  energy without entropy=  -0.179961469815E+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      0.2356: real time      0.2371
  RMM-DIIS:  cpu time      0.8587: real time      0.8650
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2224: real time      1.2310

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.3802805E-04  (-0.5210455E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0986469 magnetization 

  free energy =  -0.179961502768E+04  energy without entropy=  -0.179961474017E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5843: real time      0.5875
    FORCOR:  cpu time      0.1015: 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  =     -1799.61502768 eV

  energy  without entropy=    -1799.61474017  energy(sigma->0) =    -1799.61488392
 
 d Force = 0.6887312E-01[ 0.106E-01, 0.127E+00]  d Energy = 0.6889509E-01-0.220E-04
 d Force = 0.4488616E+01[ 0.414E+01, 0.484E+01]  d Ewald  = 0.4488582E+01 0.340E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0825


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.271046    0.995861
  FORCE total and by dimension   17.248814    3.257868
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.615028  see above
  kinetic energy EKIN   =        11.407236
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.207792 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1894: real time      0.2111
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135939.62 KBytes
  max/ min on nodes  :       6992.80       4315.19

    ORTHCH:  cpu time      0.2793: real time      0.2807
     LOOP+:  cpu time      8.6375: real time      8.7256


--------------------------------------- Iteration    390(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0689
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9199: real time      2.9409
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0524: real time      0.0645
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0549: real time      3.0887

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.4429691E-01  (-0.2744018E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1054460 magnetization 

  free energy =  -0.179965928656E+04  energy without entropy=  -0.179965866320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0611
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2341: real time      0.2356
  RMM-DIIS:  cpu time      1.0219: real time      1.0288
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4386: real time      1.4494

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2167983E-02  (-0.2245606E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1089875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6020
  0.6020

  free energy =  -0.179966145455E+04  energy without entropy=  -0.179966078819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2346: real time      0.2361
  RMM-DIIS:  cpu time      1.2276: real time      1.2366
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6433: real time      1.6550

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5741517E-03  (-0.5714043E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1108080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6262
  0.6262  0.6262

  free energy =  -0.179966202870E+04  energy without entropy=  -0.179966138763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2356: real time      0.2371
  RMM-DIIS:  cpu time      0.8697: real time      0.8757
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2334: real time      1.2418

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.4110157E-04  (-0.5825213E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1108080 magnetization 

  free energy =  -0.179966206980E+04  energy without entropy=  -0.179966141526E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5832: real time      0.5865
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.66206980 eV

  energy  without entropy=    -1799.66141526  energy(sigma->0) =    -1799.66174253
 
 d Force = 0.4702480E-01[-0.113E-01, 0.105E+00]  d Energy = 0.4704212E-01-0.173E-04
 d Force = 0.4226689E+01[ 0.387E+01, 0.458E+01]  d Ewald  = 0.4226626E+01 0.622E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.300220    0.991475
  FORCE total and by dimension   17.172843    3.283570
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.662070  see above
  kinetic energy EKIN   =        11.454042
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208028 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   286.970
 mean temperature <T/S>/<1/S>  :   286.970

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1968: real time      0.2115
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135941.77 KBytes
  max/ min on nodes  :       6993.12       4313.80

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.7169: real time      8.8069


--------------------------------------- Iteration    391(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8914: real time      2.9130
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0158: real time      3.0383

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2073992E-01  (-0.3763801E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1216189 magnetization 

  free energy =  -0.179968276861E+04  energy without entropy=  -0.179968146891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2550: real time      0.2566
  RMM-DIIS:  cpu time      1.0239: real time      1.0312
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4613: real time      1.4712

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2418055E-02  (-0.2514510E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1197741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5971
  0.5971

  free energy =  -0.179968518667E+04  energy without entropy=  -0.179968407530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2344: real time      0.2363
  RMM-DIIS:  cpu time      1.2216: real time      1.2303
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6383: real time      1.6499

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5888901E-03  (-0.5853253E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1200342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5506
  0.5506  0.5506

  free energy =  -0.179968577556E+04  energy without entropy=  -0.179968452228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2338: real time      0.2353
  RMM-DIIS:  cpu time      0.8791: real time      0.8853
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2406: real time      1.2492

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.5566013E-04  (-0.6856804E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.1200342 magnetization 

  free energy =  -0.179968583122E+04  energy without entropy=  -0.179968464898E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0496
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5821: real time      0.5856
    FORCOR:  cpu time      0.1019: 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  =     -1799.68583122 eV

  energy  without entropy=    -1799.68464898  energy(sigma->0) =    -1799.68524010
 
 d Force = 0.2362102E-01[-0.345E-01, 0.817E-01]  d Energy = 0.2376142E-01-0.140E-03
 d Force = 0.3910217E+01[ 0.355E+01, 0.427E+01]  d Ewald  = 0.3910135E+01 0.823E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.339634    0.990370
  FORCE total and by dimension   17.153717    3.296705
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.685831  see above
  kinetic energy EKIN   =        11.477547
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208285 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1929: real time      0.1994
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135950.65 KBytes
  max/ min on nodes  :       6995.28       4314.05

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.7043: real time      8.7913


--------------------------------------- Iteration    392(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8497: real time      2.8705
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9739: real time      2.9956

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.1941877E-02  (-0.2879489E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1266753 magnetization 

  free energy =  -0.179968383368E+04  energy without entropy=  -0.179968183103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1270: real time      0.1278
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.0257: real time      1.0331
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5039: real time      1.5143

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1871036E-02  (-0.1960548E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1313912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5898
  0.5898

  free energy =  -0.179968570472E+04  energy without entropy=  -0.179968337678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.2174: real time      1.2259
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6298: real time      1.6410

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4372466E-03  (-0.4406710E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1318842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4646
  0.4646  0.4646

  free energy =  -0.179968614196E+04  energy without entropy=  -0.179968412781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2929: real time      0.2946
  RMM-DIIS:  cpu time      0.8655: real time      0.8717
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2859: real time      1.2947

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.3972960E-04  (-0.5132204E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1318842 magnetization 

  free energy =  -0.179968618169E+04  energy without entropy=  -0.179968402445E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5847: real time      0.5880
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.68618169 eV

  energy  without entropy=    -1799.68402445  energy(sigma->0) =    -1799.68510307
 
 d Force = 0.3022071E-03[-0.570E-01, 0.576E-01]  d Energy = 0.3504745E-03-0.483E-04
 d Force = 0.3550405E+01[ 0.319E+01, 0.391E+01]  d Ewald  = 0.3550315E+01 0.901E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0779: 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     3.370092    0.991683
  FORCE total and by dimension   17.176461    3.290200
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.686182  see above
  kinetic energy EKIN   =        11.477818
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208364 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1922: real time      0.1983
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135943.91 KBytes
  max/ min on nodes  :       6992.27       4313.61

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.7421: real time      8.8110


--------------------------------------- Iteration    393(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0676: real time      0.0682
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time      2.7930: real time      2.8129
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9270: real time      2.9478

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2410644E-01  (-0.2368862E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1448588 magnetization 

  free energy =  -0.179966203552E+04  energy without entropy=  -0.179965861400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0815
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.1174: real time      1.1241
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5459: real time      1.5553

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1986032E-02  (-0.2111366E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1408733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5751
  0.5751

  free energy =  -0.179966402155E+04  energy without entropy=  -0.179966118749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.2347: real time      1.2428
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6446: real time      1.6553

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4602035E-03  (-0.4776588E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1426156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4286
  0.4286  0.4286

  free energy =  -0.179966448176E+04  energy without entropy=  -0.179966098460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.1182
    SETDIJ:  cpu time      0.0186: real time      0.0187
    EDDIAG:  cpu time      0.2525: real time      0.2547
  RMM-DIIS:  cpu time      0.8692: real time      0.8752
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2793: real time      1.3242

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.3404436E-04  (-0.5523103E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1426156 magnetization 

  free energy =  -0.179966451580E+04  energy without entropy=  -0.179966133708E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0393: real time      0.0393
    FORNL :  cpu time      0.5834: real time      0.5866
    FORCOR:  cpu time      0.1023: real time      0.1027
    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  =     -1799.66451580 eV

  energy  without entropy=    -1799.66133708  energy(sigma->0) =    -1799.66292644
 
 d Force =-0.2182893E-01[-0.785E-01, 0.348E-01]  d Energy =-0.2166589E-01-0.163E-03
 d Force = 0.3158734E+01[ 0.280E+01, 0.351E+01]  d Ewald  = 0.3158656E+01 0.784E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.386386    0.995141
  FORCE total and by dimension   17.236352    3.272942
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.664516  see above
  kinetic energy EKIN   =        11.456026
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208490 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1919: real time      0.1987
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135945.99 KBytes
  max/ min on nodes  :       6992.74       4313.09

    ORTHCH:  cpu time      0.2251: real time      0.2263
     LOOP+:  cpu time      8.7456: real time      8.8481


--------------------------------------- Iteration    394(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7837: real time      2.8025
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9080: real time      2.9276

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4407019E-01  (-0.2576814E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1481656 magnetization 

  free energy =  -0.179962041156E+04  energy without entropy=  -0.179961591301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.0186: real time      1.0251
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4293: real time      1.4384

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1925571E-02  (-0.2066068E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1550941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5975
  0.5975

  free energy =  -0.179962233714E+04  energy without entropy=  -0.179961701916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2573: real time      0.2599
  RMM-DIIS:  cpu time      1.2450: real time      1.2534
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6832: real time      1.6955

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4625250E-03  (-0.4700092E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1531562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4090
  0.4422  0.3758

  free energy =  -0.179962279966E+04  energy without entropy=  -0.179961858545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0856: real time      0.0861
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      0.8630: real time      0.8689
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2441: real time      1.2524

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.1866480E-04  (-0.5636674E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1531562 magnetization 

  free energy =  -0.179962281832E+04  energy without entropy=  -0.179961805190E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5843: real time      0.5874
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.62281832 eV

  energy  without entropy=    -1799.61805190  energy(sigma->0) =    -1799.62043511
 
 d Force =-0.4187017E-01[-0.974E-01, 0.136E-01]  d Energy =-0.4169748E-01-0.173E-03
 d Force = 0.2745706E+01[ 0.239E+01, 0.310E+01]  d Ewald  = 0.2745659E+01 0.475E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: 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     3.381982    0.999970
  FORCE total and by dimension   17.319992    3.238335
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.622818  see above
  kinetic energy EKIN   =        11.414244
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208574 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1938: real time      0.2002
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135942.59 KBytes
  max/ min on nodes  :       6992.05       4313.11

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.6172: real time      8.6828


--------------------------------------- Iteration    395(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7662: real time      2.7861
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8914: real time      2.9120

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6131600E-01  (-0.2202679E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1697351 magnetization 

  free energy =  -0.179956148366E+04  energy without entropy=  -0.179955481241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.0195: real time      1.0267
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4321: real time      1.4426

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1949243E-02  (-0.2170936E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1628175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5981
  0.5981

  free energy =  -0.179956343290E+04  energy without entropy=  -0.179955782373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2279: real time      0.2296
  RMM-DIIS:  cpu time      1.2110: real time      1.2191
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6201: real time      1.6309

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4684639E-03  (-0.4872228E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1668705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4032
  0.5291  0.2773

  free energy =  -0.179956390137E+04  energy without entropy=  -0.179955665490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      0.8734: real time      0.8800
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2308: real time      1.2397

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) : 0.7031886E-05  (-0.6039545E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1668705 magnetization 

  free energy =  -0.179956389433E+04  energy without entropy=  -0.179955759442E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5851: real time      0.5884
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.56389433 eV

  energy  without entropy=    -1799.55759442  energy(sigma->0) =    -1799.56074438
 
 d Force =-0.5910923E-01[-0.114E+00,-0.456E-02]  d Energy =-0.5892399E-01-0.185E-03
 d Force = 0.2321865E+01[ 0.198E+01, 0.267E+01]  d Ewald  = 0.2321853E+01 0.123E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.364818    1.005716
  FORCE total and by dimension   17.419515    3.195348
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.563894  see above
  kinetic energy EKIN   =        11.355259
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208635 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1877: real time      0.1981
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135939.62 KBytes
  max/ min on nodes  :       6991.59       4313.36

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.5144: real time      8.5860


--------------------------------------- Iteration    396(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8370: real time      2.8567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9602: real time      2.9808

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.7560355E-01  (-0.2848600E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1687602 magnetization 

  free energy =  -0.179948829782E+04  energy without entropy=  -0.179948041532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2298: real time      0.2315
  RMM-DIIS:  cpu time      1.0677: real time      1.0746
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4780: real time      1.4878

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1881199E-02  (-0.2247396E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1785438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6180
  0.6180

  free energy =  -0.179949017902E+04  energy without entropy=  -0.179948085368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.1906: real time      1.2127
    ORTHCH:  cpu time      0.0591: real time      0.0601
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6046: real time      1.6301

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.5022198E-03  (-0.4823493E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1725896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4314
  0.5989  0.2639

  free energy =  -0.179949068124E+04  energy without entropy=  -0.179948384106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      0.9014: real time      0.9078
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2573: real time      1.2659

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) : 0.6729690E-04  (-0.6451050E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1725896 magnetization 

  free energy =  -0.179949061394E+04  energy without entropy=  -0.179948231362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0547: real time      0.0548
    FORNL :  cpu time      0.5862: real time      0.5894
    FORCOR:  cpu time      0.1020: real time      0.1024
    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  =     -1799.49061394 eV

  energy  without entropy=    -1799.48231362  energy(sigma->0) =    -1799.48646378
 
 d Force =-0.7345266E-01[-0.127E+00,-0.198E-01]  d Energy =-0.7328039E-01-0.172E-03
 d Force = 0.1896237E+01[ 0.156E+01, 0.223E+01]  d Ewald  = 0.1896269E+01-0.321E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: 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     3.473023    1.011881
  FORCE total and by dimension   17.526300    3.140954
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.490614  see above
  kinetic energy EKIN   =        11.281959
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208655 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1839: real time      0.2116
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135939.27 KBytes
  max/ min on nodes  :       6992.59       4314.95

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.6564: real time      8.7671


--------------------------------------- Iteration    397(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0763
    SETDIJ:  cpu time      0.0193: real time      0.0193
     EDDAV:  cpu time      3.0131: real time      3.0342
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1612: real time      3.1832

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.8705179E-01  (-0.2947145E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1946541 magnetization 

  free energy =  -0.179940362945E+04  energy without entropy=  -0.179939272018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0618
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.0215: real time      1.0287
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4331: real time      1.4438

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2032422E-02  (-0.2499934E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1824649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5764
  0.5764

  free energy =  -0.179940566187E+04  energy without entropy=  -0.179939691370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.1612: real time      1.1693
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5737: real time      1.5843

 eigenvalue-minimisations  :  1721
 total energy-change (2. order) :-0.5185800E-03  (-0.5183657E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1935681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4209
  0.6168  0.2250

  free energy =  -0.179940618045E+04  energy without entropy=  -0.179939353858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      0.9517: real time      0.9584
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3615: real time      1.3709

 eigenvalue-minimisations  :  1361
 total energy-change (2. order) : 0.1455505E-03  (-0.7986740E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1848528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5387
  0.6989  0.6989  0.2183

  free energy =  -0.179940603490E+04  energy without entropy=  -0.179939586001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      0.7135: real time      0.7183
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0692: real time      1.0765

 eigenvalue-minimisations  :   982
 total energy-change (2. order) : 0.2960727E-04  (-0.2772527E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1848528 magnetization 

  free energy =  -0.179940600529E+04  energy without entropy=  -0.179939577448E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.4139: real time      0.4153
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.8501: real time      0.8579
    FORCOR:  cpu time      0.1017: 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  =     -1799.40600529 eV

  energy  without entropy=    -1799.39577448  energy(sigma->0) =    -1799.40088989
 
 d Force =-0.8475769E-01[-0.137E+00,-0.320E-01]  d Energy =-0.8460865E-01-0.149E-03
 d Force = 0.1477691E+01[ 0.115E+01, 0.180E+01]  d Ewald  = 0.1477770E+01-0.793E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0750: 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     3.596109    1.018373
  FORCE total and by dimension   17.638741    3.075914
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.406005  see above
  kinetic energy EKIN   =        11.197377
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208628 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1836: real time      0.2122
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135950.22 KBytes
  max/ min on nodes  :       6993.13       4312.78

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time     10.5622: real time     10.6807


--------------------------------------- Iteration    398(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0197: real time      0.0197
     EDDAV:  cpu time      2.7223: real time      2.7425
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0021: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8550: real time      2.8763

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.9554026E-01  (-0.3093007E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1884723 magnetization 

  free energy =  -0.179931049463E+04  energy without entropy=  -0.179929876628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2309: real time      0.2326
  RMM-DIIS:  cpu time      1.0202: real time      1.0278
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4313: real time      1.4418

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2271986E-02  (-0.2487469E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.2057793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4184
  0.4184

  free energy =  -0.179931276662E+04  energy without entropy=  -0.179929749531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0603
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.2175: real time      1.2268
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6273: real time      1.6404

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.5466994E-03  (-0.6589044E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1918353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4018
  0.5943  0.2092

  free energy =  -0.179931331332E+04  energy without entropy=  -0.179930298082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.9133: real time      0.9198
    ORTHCH:  cpu time      0.0565: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3246: real time      1.3340

 eigenvalue-minimisations  :  1323
 total energy-change (2. order) : 0.1553153E-03  (-0.7148434E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1987131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6252
  0.8312  0.8312  0.2133

  free energy =  -0.179931315800E+04  energy without entropy=  -0.179930071123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      0.7732: real time      0.7789
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1307: real time      1.1387

 eigenvalue-minimisations  :  1091
 total energy-change (2. order) : 0.1688373E-04  (-0.3936896E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1987131 magnetization 

  free energy =  -0.179931314112E+04  energy without entropy=  -0.179930043650E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5829: real time      0.5863
    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      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.31314112 eV

  energy  without entropy=    -1799.30043650  energy(sigma->0) =    -1799.30678881
 
 d Force =-0.9295067E-01[-0.145E+00,-0.410E-01]  d Energy =-0.9286417E-01-0.865E-04
 d Force = 0.1073961E+01[ 0.759E+00, 0.139E+01]  d Ewald  = 0.1074090E+01-0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0813


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.703137    1.024590
  FORCE total and by dimension   17.746414    3.002756
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.313141  see above
  kinetic energy EKIN   =        11.104620
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208521 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1902: real time      0.1997
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135943.51 KBytes
  max/ min on nodes  :       6995.20       4312.02

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      9.7110: real time      9.7959


--------------------------------------- Iteration    399(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8970: real time      2.9179
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0228: real time      3.0446

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1004728E+00  (-0.3622400E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2142103 magnetization 

  free energy =  -0.179921268520E+04  energy without entropy=  -0.179919719491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0834
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.0202: real time      1.0276
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4559: real time      1.4660

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2322349E-02  (-0.2319405E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1982216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3712
  0.3712

  free energy =  -0.179921500755E+04  energy without entropy=  -0.179920321763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0119
    EDDIAG:  cpu time      0.2842: real time      0.2860
  RMM-DIIS:  cpu time      1.2056: real time      1.2149
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6706: real time      1.6830

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3138640E-03  (-0.5499720E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2118130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3881
  0.5670  0.2093

  free energy =  -0.179921532142E+04  energy without entropy=  -0.179919892566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      0.8980: real time      0.9043
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2556: real time      1.2641

 eigenvalue-minimisations  :  1266
 total energy-change (2. order) : 0.5054073E-04  (-0.6433966E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.2118130 magnetization 

  free energy =  -0.179921527088E+04  energy without entropy=  -0.179920072161E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5842: real time      0.5874
    FORCOR:  cpu time      0.1056: real time      0.1059
    FORHAR:  cpu time      0.0820: real time      0.0822
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.21527088 eV

  energy  without entropy=    -1799.20072161  energy(sigma->0) =    -1799.20799624
 
 d Force =-0.9818689E-01[-0.150E+00,-0.469E-01]  d Energy =-0.9787024E-01-0.317E-03
 d Force = 0.6924655E+00[ 0.389E+00, 0.996E+00]  d Ewald  = 0.6926342E+00-0.169E-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     3.811688    1.030809
  FORCE total and by dimension   17.854139    3.071655
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.215271  see above
  kinetic energy EKIN   =        11.006651
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208620 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1834: real time      0.2173
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135954.46 KBytes
  max/ min on nodes  :       6991.98       4310.59

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.7781: real time      8.8742


--------------------------------------- Iteration    400(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.9651: real time      2.9880
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0912: real time      3.1150

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.1019011E+00  (-0.2695091E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2085676 magnetization 

  free energy =  -0.179911342036E+04  energy without entropy=  -0.179909745855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0853
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.0203: real time      1.0270
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4533: real time      1.4660

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2063396E-02  (-0.1898098E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2304708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2472
  0.2472

  free energy =  -0.179911548376E+04  energy without entropy=  -0.179909446559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.2359: real time      1.2451
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6468: real time      1.6584

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3526822E-04  (-0.4797838E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2127170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3433
  0.5113  0.1753

  free energy =  -0.179911551902E+04  energy without entropy=  -0.179909998410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      0.8675: real time      0.8736
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2252: real time      1.2335

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) : 0.1248372E-05  (-0.5472143E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.2127170 magnetization 

  free energy =  -0.179911551778E+04  energy without entropy=  -0.179909872975E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5829: real time      0.5865
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1799.11551778 eV

  energy  without entropy=    -1799.09872975  energy(sigma->0) =    -1799.10712376
 
 d Force =-0.1002050E+00[-0.151E+00,-0.498E-01]  d Energy =-0.9975310E-01-0.452E-03
 d Force = 0.3388969E+00[ 0.480E-01, 0.630E+00]  d Ewald  = 0.3390950E+00-0.198E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.891228    1.036567
  FORCE total and by dimension   17.953862    3.108081
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.115518  see above
  kinetic energy EKIN   =        10.906672
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208845 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   291.542
 mean temperature <T/S>/<1/S>  :   291.542

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1912: real time      0.3168
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135957.05 KBytes
  max/ min on nodes  :       6988.44       4309.45

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.7578: real time      8.9501


--------------------------------------- Iteration    401(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.0374: real time      3.0586
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.1617: real time      3.1838

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.1005517E+00  (-0.2897422E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2294915 magnetization 

  free energy =  -0.179901496731E+04  energy without entropy=  -0.179899607040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0824
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0236: real time      1.0314
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4583: real time      1.4688

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1686348E-02  (-0.2147567E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2230760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6357
  0.6357

  free energy =  -0.179901665366E+04  energy without entropy=  -0.179899819099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.1992: real time      1.2078
    ORTHCH:  cpu time      0.0566: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6113: real time      1.6227

 eigenvalue-minimisations  :  1773
 total energy-change (2. order) :-0.5138135E-03  (-0.4717386E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2315604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4070
  0.6285  0.1856

  free energy =  -0.179901716747E+04  energy without entropy=  -0.179899602439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.8608: real time      0.8671
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2704: real time      1.2793

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) : 0.1159222E-03  (-0.5849155E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2222012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4197
  0.5409  0.5409  0.1772

  free energy =  -0.179901705155E+04  energy without entropy=  -0.179899839443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0618
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.6804: real time      0.6850
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0386: real time      1.0465

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.1394765E-04  (-0.1637390E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2222012 magnetization 

  free energy =  -0.179901703760E+04  energy without entropy=  -0.179899809685E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5831: real time      0.5865
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.01703760 eV

  energy  without entropy=    -1798.99809685  energy(sigma->0) =    -1799.00756723
 
 d Force =-0.9882216E-01[-0.149E+00,-0.491E-01]  d Energy =-0.9848017E-01-0.342E-03
 d Force = 0.1886450E-01[-0.259E+00, 0.297E+00]  d Ewald  = 0.1908919E-01-0.225E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0808


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.950889    1.041705
  FORCE total and by dimension   18.042863    3.103455
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.017038  see above
  kinetic energy EKIN   =        10.808087
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208951 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1913: real time      0.1991
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135965.91 KBytes
  max/ min on nodes  :       6988.04       4311.23

    ORTHCH:  cpu time      0.2236: real time      0.2252
     LOOP+:  cpu time      9.8825: real time      9.9650


--------------------------------------- Iteration    402(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.7567: real time      2.7767
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8813: real time      2.9023

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.9645209E-01  (-0.2514846E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2269519 magnetization 

  free energy =  -0.179892059946E+04  energy without entropy=  -0.179890000979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.0203: real time      1.0273
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      0.0881: real time      0.0885
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.4757: real time      1.4855

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1727249E-02  (-0.1963674E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2325490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681

  free energy =  -0.179892232671E+04  energy without entropy=  -0.179890126879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0653: real time      0.0660
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2444: real time      0.2459
  RMM-DIIS:  cpu time      1.2019: real time      1.2117
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6330: real time      1.6456

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4912384E-03  (-0.4594792E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2258001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4215
  0.6494  0.1936

  free energy =  -0.179892281794E+04  energy without entropy=  -0.179890389991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.8674: real time      0.8733
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2228: real time      1.2310

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) : 0.7644056E-04  (-0.4834099E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.2258001 magnetization 

  free energy =  -0.179892274150E+04  energy without entropy=  -0.179890185007E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5831: real time      0.5863
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.92274150 eV

  energy  without entropy=    -1798.90185007  energy(sigma->0) =    -1798.91229579
 
 d Force =-0.9451094E-01[-0.144E+00,-0.451E-01]  d Energy =-0.9429610E-01-0.215E-03
 d Force =-0.2637917E+00[-0.529E+00, 0.157E-02]  d Ewald  =-0.2635432E+00-0.249E-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     4.016340    1.046400
  FORCE total and by dimension   18.124172    3.053516
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.922742  see above
  kinetic energy EKIN   =        10.713825
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208917 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1820: real time      0.2230
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135967.22 KBytes
  max/ min on nodes  :       6986.88       4311.62

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.5451: real time      8.6469


--------------------------------------- Iteration    403(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.9127: real time      2.9343
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0373: real time      3.0599

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.8924204E-01  (-0.2539959E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2415503 magnetization 

  free energy =  -0.179883357590E+04  energy without entropy=  -0.179881165590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2749: real time      0.2778
  RMM-DIIS:  cpu time      1.0305: real time      1.0393
    ORTHCH:  cpu time      0.0889: real time      0.0893
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0525: real time      0.0529
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5293: real time      1.5424

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1722071E-02  (-0.2343421E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2462480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5615
  0.5615

  free energy =  -0.179883529797E+04  energy without entropy=  -0.179881059456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2471: real time      0.2487
  RMM-DIIS:  cpu time      1.1931: real time      1.2045
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6216: real time      1.6368

 eigenvalue-minimisations  :  1750
 total energy-change (2. order) :-0.6792525E-03  (-0.5077408E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2219098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4184
  0.6536  0.1832

  free energy =  -0.179883597723E+04  energy without entropy=  -0.179881738839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.9168: real time      0.9238
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3278: real time      1.3375

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) : 0.3663802E-03  (-0.7504662E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2357601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4579
  0.5978  0.5978  0.1783

  free energy =  -0.179883561085E+04  energy without entropy=  -0.179881312771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0902
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2282: real time      0.2299
  RMM-DIIS:  cpu time      0.6943: real time      0.6998
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0517: real time      1.0887

 eigenvalue-minimisations  :   956
 total energy-change (2. order) : 0.1235957E-04  (-0.2388427E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.2357601 magnetization 

  free energy =  -0.179883559849E+04  energy without entropy=  -0.179881308831E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5836: real time      0.5873
    FORCOR:  cpu time      0.1007: 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  =     -1798.83559849 eV

  energy  without entropy=    -1798.81308831  energy(sigma->0) =    -1798.82434340
 
 d Force =-0.8734503E-01[-0.136E+00,-0.385E-01]  d Energy =-0.8714302E-01-0.202E-03
 d Force =-0.5070253E+00[-0.760E+00,-0.254E+00]  d Ewald  =-0.5067696E+00-0.256E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.077318    1.050415
  FORCE total and by dimension   18.193716    2.969069
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.835598  see above
  kinetic energy EKIN   =        10.626730
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208869 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1915: real time      0.1978
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135960.56 KBytes
  max/ min on nodes  :       6984.79       4309.66

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      9.9114: real time     10.0260


--------------------------------------- Iteration    404(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8022: real time      2.8240
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9253: real time      2.9480

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.7907192E-01  (-0.2602020E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2370631 magnetization 

  free energy =  -0.179875653892E+04  energy without entropy=  -0.179873280764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2306: real time      0.2323
  RMM-DIIS:  cpu time      1.0238: real time      1.0314
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4333: real time      1.4437

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1495526E-02  (-0.1876216E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2373885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7172
  0.7172

  free energy =  -0.179875803445E+04  energy without entropy=  -0.179873526428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.1947: real time      1.2039
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6029: real time      1.6147

 eigenvalue-minimisations  :  1764
 total energy-change (2. order) :-0.4340274E-03  (-0.3736424E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2510693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4386
  0.6959  0.1813

  free energy =  -0.179875846848E+04  energy without entropy=  -0.179873253228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.8307: real time      0.8366
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1876: real time      1.1958

 eigenvalue-minimisations  :  1173
 total energy-change (2. order) : 0.9049315E-04  (-0.4956378E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.2510693 magnetization 

  free energy =  -0.179875837798E+04  energy without entropy=  -0.179873499768E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5819: real time      0.5855
    FORCOR:  cpu time      0.0997: real time      0.1001
    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  =     -1798.75837798 eV

  energy  without entropy=    -1798.73499768  energy(sigma->0) =    -1798.74668783
 
 d Force =-0.7746056E-01[-0.126E+00,-0.288E-01]  d Energy =-0.7722050E-01-0.240E-03
 d Force =-0.7095430E+00[-0.951E+00,-0.468E+00]  d Ewald  =-0.7092819E+00-0.261E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.139358    1.054050
  FORCE total and by dimension   18.256675    3.043853
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.758378  see above
  kinetic energy EKIN   =        10.549525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208853 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1908: real time      0.1979
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135959.20 KBytes
  max/ min on nodes  :       6984.96       4308.34

    ORTHCH:  cpu time      0.2237: real time      0.2252
     LOOP+:  cpu time      8.4877: real time      8.5587


--------------------------------------- Iteration    405(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8315: real time      2.8532
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9539: real time      2.9764

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.6655686E-01  (-0.1643162E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2467787 magnetization 

  free energy =  -0.179869191162E+04  energy without entropy=  -0.179866801591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2324: real time      0.2340
  RMM-DIIS:  cpu time      1.0196: real time      1.0272
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4330: real time      1.4434

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1903255E-02  (-0.2031486E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2649699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2853
  0.2853

  free energy =  -0.179869381487E+04  energy without entropy=  -0.179866389102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      1.1736: real time      1.1823
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5839: real time      1.5954

 eigenvalue-minimisations  :  1727
 total energy-change (2. order) :-0.7381687E-04  (-0.4717443E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2312309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3658
  0.5781  0.1534

  free energy =  -0.179869388869E+04  energy without entropy=  -0.179867193943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.9248: real time      0.9317
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0143: real time      0.0144
    --------------------------------------------
      LOOP:  cpu time      1.3478: real time      1.3574

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) : 0.2827456E-03  (-0.6043981E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2417450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4145
  0.5435  0.5435  0.1564

  free energy =  -0.179869360594E+04  energy without entropy=  -0.179866887245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0615
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      0.6889: real time      0.7000
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0477: real time      1.0612

 eigenvalue-minimisations  :   962
 total energy-change (2. order) : 0.1988163E-04  (-0.2080810E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.2417450 magnetization 

  free energy =  -0.179869358606E+04  energy without entropy=  -0.179866863866E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0488: real time      0.0491
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5831: real time      0.5865
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.69358606 eV

  energy  without entropy=    -1798.66863866  energy(sigma->0) =    -1798.68111236
 
 d Force =-0.6501988E-01[-0.113E+00,-0.167E-01]  d Energy =-0.6479192E-01-0.228E-03
 d Force =-0.8738074E+00[-0.111E+01,-0.642E+00]  d Ewald  =-0.8735379E+00-0.269E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0856


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.195333    1.056445
  FORCE total and by dimension   18.298173    3.105283
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.693586  see above
  kinetic energy EKIN   =        10.484736
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208850 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1839: real time      0.2132
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135957.74 KBytes
  max/ min on nodes  :       6985.21       4306.30

    ORTHCH:  cpu time      0.2641: real time      0.2656
     LOOP+:  cpu time      9.7656: real time      9.9037


--------------------------------------- Iteration    406(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.7804: real time      2.8007
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9053: real time      2.9264

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5196787E-01  (-0.2905365E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.2449796 magnetization 

  free energy =  -0.179864163808E+04  energy without entropy=  -0.179861475987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0611
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2299: real time      0.2316
  RMM-DIIS:  cpu time      1.0489: real time      1.0562
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4616: real time      1.4719

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2032748E-02  (-0.1934944E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.2263517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2996
  0.2996

  free energy =  -0.179864367082E+04  energy without entropy=  -0.179862296925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.2431: real time      1.2531
    ORTHCH:  cpu time      0.0934: real time      0.0939
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0526
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6889: real time      1.7039

 eigenvalue-minimisations  :  1738
 total energy-change (2. order) : 0.4877275E-04  (-0.4270283E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.2575411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3878
  0.6182  0.1575

  free energy =  -0.179864362205E+04  energy without entropy=  -0.179861521996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2449: real time      0.2484
  RMM-DIIS:  cpu time      0.8632: real time      0.8732
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2908: real time      1.3055

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) : 0.1842142E-03  (-0.5800890E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.2464340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3882
  0.5039  0.5039  0.1568

  free energy =  -0.179864343784E+04  energy without entropy=  -0.179861770317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0902: real time      0.0938
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.6817: real time      0.6867
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0683: real time      1.0786

 eigenvalue-minimisations  :   938
 total energy-change (2. order) : 0.7844901E-05  (-0.1596728E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.2464340 magnetization 

  free energy =  -0.179864342999E+04  energy without entropy=  -0.179861773241E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5827: real time      0.5860
    FORCOR:  cpu time      0.0998: real time      0.1002
    FORHAR:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.64342999 eV

  energy  without entropy=    -1798.61773241  energy(sigma->0) =    -1798.63058120
 
 d Force =-0.5039490E-01[-0.987E-01,-0.204E-02]  d Energy =-0.5015607E-01-0.239E-03
 d Force =-0.1000315E+01[-0.122E+01,-0.778E+00]  d Ewald  =-0.1000045E+01-0.269E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.249644    1.058368
  FORCE total and by dimension   18.331465    3.163160
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.643430  see above
  kinetic energy EKIN   =        10.434561
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208869 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1923: real time      0.1989
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135949.29 KBytes
  max/ min on nodes  :       6986.52       4305.45

    ORTHCH:  cpu time      0.2655: real time      0.2670
     LOOP+:  cpu time      9.7998: real time      9.8885


--------------------------------------- Iteration    407(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8439: real time      2.8647
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9676: real time      2.9893

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.3579615E-01  (-0.2538837E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.2478052 magnetization 

  free energy =  -0.179860764168E+04  energy without entropy=  -0.179858164736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2313: real time      0.2333
  RMM-DIIS:  cpu time      1.0558: real time      1.0687
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4703: real time      1.4866

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1988700E-02  (-0.1903717E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.2612945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2627
  0.2627

  free energy =  -0.179860963038E+04  energy without entropy=  -0.179857914765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.2173: real time      1.2327
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6260: real time      1.6441

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1961824E-03  (-0.4595739E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.2355107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3187
  0.4922  0.1451

  free energy =  -0.179860982657E+04  energy without entropy=  -0.179858516912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      0.8401: real time      0.8464
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2527: real time      1.2617

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) : 0.1565034E-03  (-0.4837029E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.2432890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4754
  0.6400  0.6400  0.1461

  free energy =  -0.179860967006E+04  energy without entropy=  -0.179858302079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0813: real time      0.0818
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      0.6918: real time      0.6965
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0705: real time      1.0776

 eigenvalue-minimisations  :   953
 total energy-change (2. order) : 0.3600850E-04  (-0.2089879E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.2432890 magnetization 

  free energy =  -0.179860963405E+04  energy without entropy=  -0.179858279634E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5838: real time      0.5872
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.60963405 eV

  energy  without entropy=    -1798.58279634  energy(sigma->0) =    -1798.59621520
 
 d Force =-0.3396867E-01[-0.823E-01, 0.143E-01]  d Energy =-0.3379594E-01-0.173E-03
 d Force =-0.1094402E+01[-0.131E+01,-0.878E+00]  d Ewald  =-0.1094144E+01-0.258E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.300655    1.059492
  FORCE total and by dimension   18.350944    3.208869
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.609634  see above
  kinetic energy EKIN   =        10.400785
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208849 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1844: real time      0.2180
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135957.17 KBytes
  max/ min on nodes  :       6984.89       4303.88

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      9.7249: real time      9.8399


--------------------------------------- Iteration    408(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8155: real time      2.8367
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9399: real time      2.9619

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1791111E-01  (-0.3082841E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.2417499 magnetization 

  free energy =  -0.179859175895E+04  energy without entropy=  -0.179856412890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0609
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.0171: real time      1.0266
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4292: real time      1.4426

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1641061E-02  (-0.1759307E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.2381100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4456
  0.4456

  free energy =  -0.179859340001E+04  energy without entropy=  -0.179856761117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.2094: real time      1.2180
    ORTHCH:  cpu time      0.0564: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6220: real time      1.6335

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4492305E-03  (-0.4022683E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.2567797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3443
  0.5453  0.1433

  free energy =  -0.179859384924E+04  energy without entropy=  -0.179856392728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      0.8002: real time      0.8062
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2131: real time      1.2217

 eigenvalue-minimisations  :  1133
 total energy-change (2. order) : 0.1616650E-03  (-0.4539057E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.2461419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5007
  0.6807  0.6807  0.1408

  free energy =  -0.179859368758E+04  energy without entropy=  -0.179856640785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2909: real time      0.2925
  RMM-DIIS:  cpu time      0.6896: real time      0.6983
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1082: real time      1.1194

 eigenvalue-minimisations  :   937
 total energy-change (2. order) : 0.2922295E-04  (-0.1903305E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.2461419 magnetization 

  free energy =  -0.179859365835E+04  energy without entropy=  -0.179856631169E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5824: real time      0.5857
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.59365835 eV

  energy  without entropy=    -1798.56631169  energy(sigma->0) =    -1798.57998502
 
 d Force =-0.1620180E-01[-0.648E-01, 0.323E-01]  d Energy =-0.1597570E-01-0.226E-03
 d Force =-0.1160225E+01[-0.137E+01,-0.949E+00]  d Ewald  =-0.1159974E+01-0.250E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0843


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.357161    1.060428
  FORCE total and by dimension   18.367145    3.255756
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.593658  see above
  kinetic energy EKIN   =        10.384757
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.208902 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1832: real time      0.2148
    FEWALD:  cpu time      0.0068: real time      0.0069

 real space projection operators:
  total allocation   :     135964.47 KBytes
  max/ min on nodes  :       6984.98       4300.61

    ORTHCH:  cpu time      0.2262: real time      0.2275
     LOOP+:  cpu time      9.6481: real time      9.7640


--------------------------------------- Iteration    409(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8833: real time      2.9046
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0083: real time      3.0304

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1078647E-02  (-0.2245356E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2460569 magnetization 

  free energy =  -0.179859476622E+04  energy without entropy=  -0.179856724444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0552: real time      1.0642
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4694: real time      1.4811

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1503385E-02  (-0.1657835E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2528245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3677
  0.3677

  free energy =  -0.179859626961E+04  energy without entropy=  -0.179856588453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.2552: real time      1.2655
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6661: real time      1.6791

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4403541E-03  (-0.4243159E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2291804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3535
  0.5657  0.1413

  free energy =  -0.179859670996E+04  energy without entropy=  -0.179857176083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2554: real time      0.2571
  RMM-DIIS:  cpu time      0.8103: real time      0.8163
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0515: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2485: real time      1.2575

 eigenvalue-minimisations  :  1102
 total energy-change (2. order) : 0.2399224E-03  (-0.4415634E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2400127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5618
  0.7701  0.7701  0.1450

  free energy =  -0.179859647004E+04  energy without entropy=  -0.179856860913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      0.7439: real time      0.7494
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1017: real time      1.1095

 eigenvalue-minimisations  :  1042
 total energy-change (2. order) : 0.3619561E-04  (-0.3013922E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2400127 magnetization 

  free energy =  -0.179859643384E+04  energy without entropy=  -0.179856835997E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5832: real time      0.5865
    FORCOR:  cpu time      0.1019: real time      0.1023
    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  =     -1798.59643384 eV

  energy  without entropy=    -1798.56835997  energy(sigma->0) =    -1798.58239691
 
 d Force = 0.2532273E-02[-0.462E-01, 0.513E-01]  d Energy = 0.2775491E-02-0.243E-03
 d Force =-0.1204641E+01[-0.141E+01,-0.995E+00]  d Ewald  =-0.1204400E+01-0.241E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0876


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.409637    1.060856
  FORCE total and by dimension   18.374561    3.292170
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.596434  see above
  kinetic energy EKIN   =        10.387428
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.209006 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1831: real time      0.2319
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135963.32 KBytes
  max/ min on nodes  :       6983.07       4301.65

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      9.8315: real time      9.9685


--------------------------------------- Iteration    410(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7870: real time      2.8081
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9093: real time      2.9312

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2025994E-01  (-0.2537617E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2358694 magnetization 

  free energy =  -0.179861672998E+04  energy without entropy=  -0.179858802098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.0170: real time      1.0281
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4269: real time      1.4408

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1510027E-02  (-0.1574504E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2273974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3318
  0.3318

  free energy =  -0.179861824001E+04  energy without entropy=  -0.179859278116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2289: real time      0.2306
  RMM-DIIS:  cpu time      1.3689: real time      1.3811
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7775: real time      1.7926

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3124567E-03  (-0.3787426E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2498829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3664
  0.5915  0.1414

  free energy =  -0.179861855247E+04  energy without entropy=  -0.179858784743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2267: real time      0.2282
  RMM-DIIS:  cpu time      0.7790: real time      0.7848
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1872: real time      1.1956

 eigenvalue-minimisations  :  1086
 total energy-change (2. order) : 0.1470624E-03  (-0.4137025E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2396517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5327
  0.7289  0.7289  0.1402

  free energy =  -0.179861840540E+04  energy without entropy=  -0.179859028908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.8564: real time      0.8618
  RMM-DIIS:  cpu time      0.6824: real time      0.6876
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.6677: real time      1.6791

 eigenvalue-minimisations  :   931
 total energy-change (2. order) : 0.1908591E-04  (-0.1851138E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.2396517 magnetization 

  free energy =  -0.179861838632E+04  energy without entropy=  -0.179859019774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5808: real time      0.5842
    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  =     -1798.61838632 eV

  energy  without entropy=    -1798.59019774  energy(sigma->0) =    -1798.60429203
 
 d Force = 0.2172503E-01[-0.275E-01, 0.709E-01]  d Energy = 0.2195247E-01-0.227E-03
 d Force =-0.1233181E+01[-0.144E+01,-0.102E+01]  d Ewald  =-0.1232954E+01-0.227E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0745: 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     4.463084    1.061452
  FORCE total and by dimension   18.384891    3.325568
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.618386  see above
  kinetic energy EKIN   =        10.409275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.209111 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   272.193
 mean temperature <T/S>/<1/S>  :   272.193

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1938: real time      0.2248
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135967.09 KBytes
  max/ min on nodes  :       6982.25       4301.06

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time     10.3093: real time     10.4260


--------------------------------------- Iteration    411(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.7905: real time      2.8117
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.9156: real time      2.9377

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.3973249E-01  (-0.1466216E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.2360187 magnetization 

  free energy =  -0.179865813789E+04  energy without entropy=  -0.179863016990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2297: real time      0.2314
  RMM-DIIS:  cpu time      1.0209: real time      1.0304
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4314: real time      1.4437

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1341419E-02  (-0.1291511E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.2472941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2513
  0.2513

  free energy =  -0.179865947931E+04  energy without entropy=  -0.179862779721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0116
    EDDIAG:  cpu time      0.2301: real time      0.2320
  RMM-DIIS:  cpu time      1.2003: real time      1.5922
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6094: real time      2.0045

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.1723713E-03  (-0.3423059E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.2260551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3380
  0.5398  0.1361

  free energy =  -0.179865965168E+04  energy without entropy=  -0.179863294099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2246: real time      0.2262
  RMM-DIIS:  cpu time      0.7777: real time      0.7832
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1299: real time      1.1380

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.8412485E-04  (-0.3280968E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.2260551 magnetization 

  free energy =  -0.179865956756E+04  energy without entropy=  -0.179863109626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0517: real time      0.0519
    FORNL :  cpu time      0.5827: real time      0.5860
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0505: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.65956756 eV

  energy  without entropy=    -1798.63109626  energy(sigma->0) =    -1798.64533191
 
 d Force = 0.4087829E-01[-0.888E-02, 0.906E-01]  d Energy = 0.4118124E-01-0.303E-03
 d Force =-0.1253332E+01[-0.147E+01,-0.104E+01]  d Ewald  =-0.1253124E+01-0.208E-03


--------------------------------------------------------------------------------------------------------


    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     4.506586    1.062108
  FORCE total and by dimension   18.396255    3.346832
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.659568  see above
  kinetic energy EKIN   =        10.450247
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.209321 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1914: real time      0.1989
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135955.88 KBytes
  max/ min on nodes  :       6983.50       4300.16

    ORTHCH:  cpu time      0.2246: real time      0.2258
     LOOP+:  cpu time      8.4461: real time      8.9012


--------------------------------------- Iteration    412(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.8191: real time      2.8405
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9455: real time      2.9678

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5856788E-01  (-0.2147842E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2264132 magnetization 

  free energy =  -0.179871821956E+04  energy without entropy=  -0.179868909996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0798
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2313: real time      0.2330
  RMM-DIIS:  cpu time      1.0196: real time      1.0269
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4515: real time      1.4615

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1548788E-02  (-0.1456130E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2143152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2516
  0.2516

  free energy =  -0.179871976835E+04  energy without entropy=  -0.179869511843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2754: real time      0.2772
  RMM-DIIS:  cpu time      1.2491: real time      1.2583
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7036: real time      1.7157

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.7147661E-04  (-0.3235264E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2366702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3337
  0.5240  0.1434

  free energy =  -0.179871983983E+04  energy without entropy=  -0.179868959586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      0.8313: real time      0.8380
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1877: real time      1.1968

 eigenvalue-minimisations  :  1129
 total energy-change (2. order) : 0.6439416E-04  (-0.4429260E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2366702 magnetization 

  free energy =  -0.179871977543E+04  energy without entropy=  -0.179869140953E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5963: real time      0.5999
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.71977543 eV

  energy  without entropy=    -1798.69140953  energy(sigma->0) =    -1798.70559248
 
 d Force = 0.5985812E-01[ 0.974E-02, 0.110E+00]  d Energy = 0.6020788E-01-0.350E-03
 d Force =-0.1270484E+01[-0.149E+01,-0.105E+01]  d Ewald  =-0.1270300E+01-0.183E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.538814    1.063092
  FORCE total and by dimension   18.413286    3.359834
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.719775  see above
  kinetic energy EKIN   =        10.510177
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.209598 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1849: real time      0.2213
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135955.54 KBytes
  max/ min on nodes  :       6983.20       4301.19

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6347: real time      8.7351


--------------------------------------- Iteration    413(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8255: real time      2.8471
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9498: real time      2.9724

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.7730732E-01  (-0.1903587E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2253960 magnetization 

  free energy =  -0.179879714715E+04  energy without entropy=  -0.179876938691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0804
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2282: real time      0.2299
  RMM-DIIS:  cpu time      1.0180: real time      1.0257
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4493: real time      1.4599

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1318702E-02  (-0.1674888E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2295998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4875
  0.4875

  free energy =  -0.179879846585E+04  energy without entropy=  -0.179876843343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      1.2128: real time      1.2217
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6217: real time      1.6333

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5679949E-03  (-0.3930329E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2060782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3843
  0.6217  0.1469

  free energy =  -0.179879903384E+04  energy without entropy=  -0.179877496814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2281: real time      0.2298
  RMM-DIIS:  cpu time      0.8550: real time      0.8623
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2636: real time      1.2738

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) : 0.3488256E-03  (-0.5396934E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2200704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4725
  0.6348  0.6348  0.1478

  free energy =  -0.179879868502E+04  energy without entropy=  -0.179877046202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      0.7019: real time      0.7068
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0611: real time      1.0684

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.1645717E-04  (-0.1897493E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.2200704 magnetization 

  free energy =  -0.179879866856E+04  energy without entropy=  -0.179877044406E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5830: real time      0.5863
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.79866856 eV

  energy  without entropy=    -1798.77044406  energy(sigma->0) =    -1798.78455631
 
 d Force = 0.7863740E-01[ 0.281E-01, 0.129E+00]  d Energy = 0.7889313E-01-0.256E-03
 d Force =-0.1291391E+01[-0.151E+01,-0.107E+01]  d Ewald  =-0.1291247E+01-0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.551827    1.064235
  FORCE total and by dimension   18.433093    3.358852
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.798669  see above
  kinetic energy EKIN   =        10.588856
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.209812 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1924: real time      0.2010
    FEWALD:  cpu time      0.0085: real time      0.0085

 real space projection operators:
  total allocation   :     135953.98 KBytes
  max/ min on nodes  :       6983.44       4302.21

    ORTHCH:  cpu time      0.2251: real time      0.2265
     LOOP+:  cpu time      9.6900: real time      9.7726


--------------------------------------- Iteration    414(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7159: real time      2.7362
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8392: real time      2.8604

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9520573E-01  (-0.2519858E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2110493 magnetization 

  free energy =  -0.179889389075E+04  energy without entropy=  -0.179886552867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1036: real time      0.1045
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      1.0229: real time      1.0305
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4751: real time      1.4858

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1815054E-02  (-0.1859691E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1996358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3158
  0.3158

  free energy =  -0.179889570581E+04  energy without entropy=  -0.179887207472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.1959: real time      1.2089
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6048: real time      1.6204

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.2512649E-03  (-0.4267078E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2275703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3694
  0.5908  0.1481

  free energy =  -0.179889595707E+04  energy without entropy=  -0.179886515221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0806
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      0.8408: real time      0.8469
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2688: real time      1.2785

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) : 0.2136831E-03  (-0.5221353E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2150946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4011
  0.5302  0.5302  0.1429

  free energy =  -0.179889574339E+04  energy without entropy=  -0.179886846287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      0.6746: real time      0.6795
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0315: real time      1.0388

 eigenvalue-minimisations  :   933
 total energy-change (2. order) : 0.1067515E-04  (-0.1697030E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2150946 magnetization 

  free energy =  -0.179889573271E+04  energy without entropy=  -0.179886830504E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5818: real time      0.5854
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.89573271 eV

  energy  without entropy=    -1798.86830504  energy(sigma->0) =    -1798.88201888
 
 d Force = 0.9687831E-01[ 0.459E-01, 0.148E+00]  d Energy = 0.9706415E-01-0.186E-03
 d Force =-0.1320532E+01[-0.155E+01,-0.109E+01]  d Ewald  =-0.1320418E+01-0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0752


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.535592    1.065737
  FORCE total and by dimension   18.459098    3.339184
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.895733  see above
  kinetic energy EKIN   =        10.685753
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.209980 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1899: real time      0.1970
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135941.82 KBytes
  max/ min on nodes  :       6983.27       4302.32

    ORTHCH:  cpu time      0.2230: real time      0.2242
     LOOP+:  cpu time      9.5577: real time      9.6389


--------------------------------------- Iteration    415(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8724: real time      2.8933
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9975: real time      3.0193

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1124844E+00  (-0.2282643E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2071105 magnetization 

  free energy =  -0.179900822780E+04  energy without entropy=  -0.179898212102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2449: real time      0.2466
  RMM-DIIS:  cpu time      1.0864: real time      1.1000
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5123: real time      1.5289

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1716568E-02  (-0.1733108E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2147725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3418
  0.3418

  free energy =  -0.179900994437E+04  energy without entropy=  -0.179898058837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.1973: real time      1.2066
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6051: real time      1.6170

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3337691E-03  (-0.3842589E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1949951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3310
  0.5160  0.1461

  free energy =  -0.179901027814E+04  energy without entropy=  -0.179898617050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2315: real time      0.2332
  RMM-DIIS:  cpu time      0.8496: real time      0.8552
    ORTHCH:  cpu time      0.0561: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2605: real time      1.2691

 eigenvalue-minimisations  :  1115
 total energy-change (2. order) : 0.1513001E-03  (-0.4477298E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2032814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5473
  0.7469  0.7469  0.1480

  free energy =  -0.179901012684E+04  energy without entropy=  -0.179898348165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2447: real time      0.2463
  RMM-DIIS:  cpu time      0.7336: real time      0.7459
    ORTHCH:  cpu time      0.0542: real time      0.0545
       DOS:  cpu time      0.0098: real time      0.0099
    --------------------------------------------
      LOOP:  cpu time      1.1122: real time      1.1269

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.4319145E-04  (-0.2601408E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.2032814 magnetization 

  free energy =  -0.179901008365E+04  energy without entropy=  -0.179898325187E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0628: real time      0.0632
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6172: real time      0.6247
    FORCOR:  cpu time      0.1122: real time      0.1132
    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  =     -1799.01008365 eV

  energy  without entropy=    -1798.98325187  energy(sigma->0) =    -1798.99666776
 
 d Force = 0.1141669E+00[ 0.625E-01, 0.166E+00]  d Energy = 0.1143509E+00-0.184E-03
 d Force =-0.1363609E+01[-0.160E+01,-0.112E+01]  d Ewald  =-0.1363530E+01-0.785E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.1402


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.493960    1.066993
  FORCE total and by dimension   18.480862    3.622535
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.010084  see above
  kinetic energy EKIN   =        10.799893
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.210190 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1837: real time      0.2188
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135942.52 KBytes
  max/ min on nodes  :       6981.79       4302.68

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      9.8823: real time     10.0683


--------------------------------------- Iteration    416(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7788: real time      2.7999
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9026: real time      2.9246

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1285385E+00  (-0.2217798E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1928722 magnetization 

  free energy =  -0.179913866531E+04  energy without entropy=  -0.179911248529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0632
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0199: real time      1.0272
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4326: real time      1.4439

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1691284E-02  (-0.1664115E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1839209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3053
  0.3053

  free energy =  -0.179914035659E+04  energy without entropy=  -0.179911854439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.2091: real time      1.2183
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6178: real time      1.6298

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.2191940E-03  (-0.3887957E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.2056842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3363
  0.5172  0.1555

  free energy =  -0.179914057579E+04  energy without entropy=  -0.179911288431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      0.7830: real time      0.7885
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.1923: real time      1.2003

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) : 0.1199619E-03  (-0.4187713E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1978851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5812
  0.7945  0.7945  0.1547

  free energy =  -0.179914045583E+04  energy without entropy=  -0.179911512488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0092: real time      0.0244
    EDDIAG:  cpu time      0.2416: real time      0.2435
  RMM-DIIS:  cpu time      0.7221: real time      0.7284
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0898: real time      1.1140

 eigenvalue-minimisations  :  1003
 total energy-change (2. order) : 0.4040355E-04  (-0.2679154E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1978851 magnetization 

  free energy =  -0.179914041542E+04  energy without entropy=  -0.179911495886E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0673: real time      0.0677
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5805: real time      0.5840
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.14041542 eV

  energy  without entropy=    -1799.11495886  energy(sigma->0) =    -1799.12768714
 
 d Force = 0.1301099E+00[ 0.780E-01, 0.182E+00]  d Energy = 0.1303318E+00-0.222E-03
 d Force =-0.1423429E+01[-0.167E+01,-0.117E+01]  d Ewald  =-0.1423389E+01-0.408E-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     4.414415    1.067536
  FORCE total and by dimension   18.490263    4.056477
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.140415  see above
  kinetic energy EKIN   =        10.929927
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.210488 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1842: real time      0.2568
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135945.12 KBytes
  max/ min on nodes  :       6982.30       4303.99

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      9.5856: real time      9.7457


--------------------------------------- Iteration    417(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8490: real time      2.8696
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9720: real time      2.9935

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.1426689E+00  (-0.1825602E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1886947 magnetization 

  free energy =  -0.179928312472E+04  energy without entropy=  -0.179925953751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.0195: real time      1.0268
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4315: real time      1.4416

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1377677E-02  (-0.1517867E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1869863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6297
  0.6297

  free energy =  -0.179928450240E+04  energy without entropy=  -0.179926046407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0615
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      1.2173: real time      1.2261
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6265: real time      1.6389

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.3442021E-03  (-0.3584754E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1816688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3797
  0.4888  0.2706

  free energy =  -0.179928484660E+04  energy without entropy=  -0.179926202036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      0.7588: real time      0.7641
    ORTHCH:  cpu time      0.0560: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1151: real time      1.1227

 eigenvalue-minimisations  :  1065
 total energy-change (2. order) :-0.1503235E-05  (-0.3247404E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1816688 magnetization 

  free energy =  -0.179928484811E+04  energy without entropy=  -0.179926085155E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5825: real time      0.5858
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.28484811 eV

  energy  without entropy=    -1799.26085155  energy(sigma->0) =    -1799.27284983
 
 d Force = 0.1440523E+00[ 0.910E-01, 0.197E+00]  d Energy = 0.1444327E+00-0.380E-03
 d Force =-0.1504169E+01[-0.177E+01,-0.124E+01]  d Ewald  =-0.1504155E+01-0.145E-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     4.663361    1.066487
  FORCE total and by dimension   18.472101    4.458014
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.284848  see above
  kinetic energy EKIN   =        11.073824
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.211024 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1921: real time      0.1986
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135941.57 KBytes
  max/ min on nodes  :       6980.36       4304.08

    ORTHCH:  cpu time      0.2239: real time      0.2253
     LOOP+:  cpu time      8.4879: real time      8.5745


--------------------------------------- Iteration    418(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0134
     EDDAV:  cpu time      2.8609: real time      2.8817
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9855: real time      3.0085

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1538679E+00  (-0.2077039E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1679348 magnetization 

  free energy =  -0.179943871447E+04  energy without entropy=  -0.179941689904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.0183: real time      1.0253
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0097: real time      0.0098
    --------------------------------------------
      LOOP:  cpu time      1.4402: real time      1.4498

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1183591E-02  (-0.1660459E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1711905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7372
  0.7372

  free energy =  -0.179943989806E+04  energy without entropy=  -0.179941881336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0835
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2545: real time      0.2561
  RMM-DIIS:  cpu time      1.1895: real time      1.1982
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6490: real time      1.6605

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3930382E-03  (-0.3651347E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1815321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4460
  0.6772  0.2148

  free energy =  -0.179944029110E+04  energy without entropy=  -0.179941668664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      0.8319: real time      0.8376
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1874: real time      1.1956

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) : 0.4113999E-04  (-0.4548051E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1815321 magnetization 

  free energy =  -0.179944024996E+04  energy without entropy=  -0.179941896527E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0488: real time      0.0491
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5804: real time      0.5838
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.44024996 eV

  energy  without entropy=    -1799.41896527  energy(sigma->0) =    -1799.42960762
 
 d Force = 0.1551325E+00[ 0.101E+00, 0.209E+00]  d Energy = 0.1554019E+00-0.269E-03
 d Force =-0.1607911E+01[-0.188E+01,-0.133E+01]  d Ewald  =-0.1607926E+01 0.152E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1068: real time      0.1080


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.050246    1.063625
  FORCE total and by dimension   18.422529    4.781718
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0395

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.440250  see above
  kinetic energy EKIN   =        11.228727
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.211522 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1840: real time      0.2103
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135944.98 KBytes
  max/ min on nodes  :       6981.34       4304.02

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.6415: real time      8.7700


--------------------------------------- Iteration    419(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7902: real time      2.8137
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9127: real time      2.9372

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.1604249E+00  (-0.1733947E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1688393 magnetization 

  free energy =  -0.179960071597E+04  energy without entropy=  -0.179958130744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2294: real time      0.2337
  RMM-DIIS:  cpu time      1.0235: real time      1.0308
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4334: real time      1.4463

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1233696E-02  (-0.2065864E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1597443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7067
  0.7067

  free energy =  -0.179960194967E+04  energy without entropy=  -0.179958420455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0639
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.2039: real time      1.2123
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6123: real time      1.6269

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.5097657E-03  (-0.4304478E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1717125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4462
  0.6951  0.1974

  free energy =  -0.179960245943E+04  energy without entropy=  -0.179957997268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      0.8583: real time      0.8644
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2682: real time      1.2770

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) : 0.1662052E-03  (-0.6263760E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1605995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4465
  0.5792  0.5792  0.1809

  free energy =  -0.179960229323E+04  energy without entropy=  -0.179958356431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0950: real time      0.0955
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      0.6780: real time      0.6830
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0677: real time      1.0750

 eigenvalue-minimisations  :   929
 total energy-change (2. order) : 0.2953286E-04  (-0.1620575E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1605995 magnetization 

  free energy =  -0.179960226369E+04  energy without entropy=  -0.179958326735E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5822: real time      0.5855
    FORCOR:  cpu time      0.1161: real time      0.1167
    FORHAR:  cpu time      0.0703: real time      0.0705
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.60226369 eV

  energy  without entropy=    -1799.58326735  energy(sigma->0) =    -1799.59276552
 
 d Force = 0.1619981E+00[ 0.107E+00, 0.217E+00]  d Energy = 0.1620137E+00-0.156E-04
 d Force =-0.1737260E+01[-0.202E+01,-0.145E+01]  d Ewald  =-0.1737290E+01 0.299E-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     5.334251    1.057493
  FORCE total and by dimension   18.316308    5.006696
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.602264  see above
  kinetic energy EKIN   =        11.390391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.211873 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1911: real time      0.1979
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135953.78 KBytes
  max/ min on nodes  :       6980.16       4306.37

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      9.6736: real time      9.7587


--------------------------------------- Iteration    420(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8309: real time      2.8557
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9560: real time      2.9816

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1607466E+00  (-0.1943526E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1437606 magnetization 

  free energy =  -0.179976303987E+04  energy without entropy=  -0.179974637410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2298: real time      0.2321
  RMM-DIIS:  cpu time      1.0227: real time      1.0298
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0528: real time      0.0531
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4365: real time      1.4470

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1573354E-02  (-0.2196960E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1451633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7029
  0.7029

  free energy =  -0.179976461322E+04  energy without entropy=  -0.179974986011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.2059: real time      1.2152
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6160: real time      1.6280

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.5919258E-03  (-0.5077456E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1613431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4522
  0.7022  0.2022

  free energy =  -0.179976520515E+04  energy without entropy=  -0.179974564086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      0.8826: real time      0.8889
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2905: real time      1.2994

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) : 0.1821650E-03  (-0.5921973E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1522095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4888
  0.6329  0.6329  0.2007

  free energy =  -0.179976502298E+04  energy without entropy=  -0.179974896594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0883: real time      0.0888
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2266: real time      0.2283
  RMM-DIIS:  cpu time      0.6804: real time      0.6852
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0648: real time      1.0722

 eigenvalue-minimisations  :   939
 total energy-change (2. order) : 0.2781418E-04  (-0.1978377E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1522095 magnetization 

  free energy =  -0.179976499517E+04  energy without entropy=  -0.179974886051E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5820: real time      0.5854
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.76499517 eV

  energy  without entropy=    -1799.74886051  energy(sigma->0) =    -1799.75692784
 
 d Force = 0.1626591E+00[ 0.105E+00, 0.220E+00]  d Energy = 0.1627315E+00-0.724E-04
 d Force =-0.1891248E+01[-0.219E+01,-0.159E+01]  d Ewald  =-0.1891284E+01 0.362E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: 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     5.511169    1.049059
  FORCE total and by dimension   18.170236    5.127238
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.764995  see above
  kinetic energy EKIN   =        11.552645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.212350 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   282.570
 mean temperature <T/S>/<1/S>  :   282.570

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1895: real time      0.2489
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135955.11 KBytes
  max/ min on nodes  :       6979.24       4307.88

    ORTHCH:  cpu time      0.2231: real time      0.2243
     LOOP+:  cpu time      9.7037: real time      9.8502


--------------------------------------- Iteration    421(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8697: real time      2.8907
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9935: real time      3.0153

 eigenvalue-minimisations  :  2904
 total energy-change (2. order) :-0.1542654E+00  (-0.2388319E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1429636 magnetization 

  free energy =  -0.179991928837E+04  energy without entropy=  -0.179990596438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.0699: real time      1.0771
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4799: real time      1.4898

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1644203E-02  (-0.2255056E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1363238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7365
  0.7365

  free energy =  -0.179992093257E+04  energy without entropy=  -0.179990894431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.2005: real time      1.2120
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0840: real time      0.0844
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6453: real time      1.6596

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4775470E-03  (-0.4799013E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1419797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4584
  0.6648  0.2520

  free energy =  -0.179992141012E+04  energy without entropy=  -0.179990656351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0624
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8391: real time      0.8452
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1984: real time      1.2068

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) : 0.5653499E-04  (-0.5346301E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1419797 magnetization 

  free energy =  -0.179992135358E+04  energy without entropy=  -0.179990855187E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5845: real time      0.5880
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.92135358 eV

  energy  without entropy=    -1799.90855187  energy(sigma->0) =    -1799.91495273
 
 d Force = 0.1561076E+00[ 0.967E-01, 0.215E+00]  d Energy = 0.1563584E+00-0.251E-03
 d Force =-0.2068147E+01[-0.238E+01,-0.176E+01]  d Ewald  =-0.2068211E+01 0.639E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.588012    1.038848
  FORCE total and by dimension   17.993371    5.153225
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.921354  see above
  kinetic energy EKIN   =        11.708308
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.213046 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1843: real time      0.2293
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135956.11 KBytes
  max/ min on nodes  :       6979.40       4307.69

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.6519: real time      8.7625


--------------------------------------- Iteration    422(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      3.0119: real time      3.0377
       DOS:  cpu time      0.0110: real time      0.0110
    CHARGE:  cpu time      0.0587: real time      0.0590
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1547: real time      3.1816

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1395748E+00  (-0.2946036E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1192199 magnetization 

  free energy =  -0.180006098494E+04  energy without entropy=  -0.180005094457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0624
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2526: real time      0.2557
  RMM-DIIS:  cpu time      1.0475: real time      1.0576
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4820: real time      1.4964

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1563594E-02  (-0.2321316E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1217214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7325
  0.7325

  free energy =  -0.180006254854E+04  energy without entropy=  -0.180005402386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2312: real time      0.2334
  RMM-DIIS:  cpu time      1.1685: real time      1.1786
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5826: real time      1.5961

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4279328E-03  (-0.4448250E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1306173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4862
  0.6103  0.3622

  free energy =  -0.180006297647E+04  energy without entropy=  -0.180005182671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.8855: real time      0.8918
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2448: real time      1.2536

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) : 0.3151728E-04  (-0.6325618E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1306173 magnetization 

  free energy =  -0.180006294495E+04  energy without entropy=  -0.180005355628E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0487: real time      0.0490
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5854: real time      0.5886
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.06294495 eV

  energy  without entropy=    -1800.05355628  energy(sigma->0) =    -1800.05825062
 
 d Force = 0.1415091E+00[ 0.797E-01, 0.203E+00]  d Energy = 0.1415914E+00-0.823E-04
 d Force =-0.2263012E+01[-0.258E+01,-0.195E+01]  d Ewald  =-0.2263092E+01 0.803E-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     5.565664    1.027943
  FORCE total and by dimension   17.804498    5.081920
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.062945  see above
  kinetic energy EKIN   =        11.849373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.213572 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1914: real time      0.1990
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135962.41 KBytes
  max/ min on nodes  :       6981.15       4305.80

    ORTHCH:  cpu time      0.2257: real time      0.2270
     LOOP+:  cpu time      8.8143: real time      8.9296


--------------------------------------- Iteration    423(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7594: real time      2.7796
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8839: real time      2.9049

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1166176E+00  (-0.2323058E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1189356 magnetization 

  free energy =  -0.180017959406E+04  energy without entropy=  -0.180017274474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1176: real time      0.1186
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2477: real time      0.2498
  RMM-DIIS:  cpu time      1.0274: real time      1.0347
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5152: real time      1.5261

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1869111E-02  (-0.2589402E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1136167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7043
  0.7043

  free energy =  -0.180018146317E+04  energy without entropy=  -0.180017549081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2303
  RMM-DIIS:  cpu time      1.1634: real time      1.1713
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5730: real time      1.5839

 eigenvalue-minimisations  :  1702
 total energy-change (2. order) :-0.3778081E-03  (-0.4545967E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1143511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5404
  0.5404  0.5404

  free energy =  -0.180018184098E+04  energy without entropy=  -0.180017503410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2341: real time      0.2356
  RMM-DIIS:  cpu time      0.9084: real time      0.9148
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2715: real time      1.2802

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.3288296E-05  (-0.6631356E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1143511 magnetization 

  free energy =  -0.180018184427E+04  energy without entropy=  -0.180017559724E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5841: real time      0.5874
    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  =     -1800.18184427 eV

  energy  without entropy=    -1800.17559724  energy(sigma->0) =    -1800.17872075
 
 d Force = 0.1187501E+00[ 0.548E-01, 0.183E+00]  d Energy = 0.1188993E+00-0.149E-03
 d Force =-0.2467949E+01[-0.279E+01,-0.214E+01]  d Ewald  =-0.2468063E+01 0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.452837    1.017474
  FORCE total and by dimension   17.623163    4.924600
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.181844  see above
  kinetic energy EKIN   =        11.967730
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.214114 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1914: real time      0.1991
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135960.62 KBytes
  max/ min on nodes  :       6979.76       4305.97

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.5869: real time      8.6572


--------------------------------------- Iteration    424(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.8139: real time      2.8346
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9373: real time      2.9589

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.8614044E-01  (-0.2817641E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0976384 magnetization 

  free energy =  -0.180026798141E+04  energy without entropy=  -0.180026401109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0647
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2341: real time      0.2358
  RMM-DIIS:  cpu time      1.0182: real time      1.0256
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4335: real time      1.4483

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2092784E-02  (-0.2897261E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1017695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7334
  0.7334

  free energy =  -0.180027007420E+04  energy without entropy=  -0.180026699389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.1769: real time      1.1857
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5887: real time      1.6001

 eigenvalue-minimisations  :  1737
 total energy-change (2. order) :-0.4792315E-03  (-0.5494023E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1055164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6555
  0.6555  0.6555

  free energy =  -0.180027055343E+04  energy without entropy=  -0.180026695240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      0.9670: real time      0.9742
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3247: real time      1.3343

 eigenvalue-minimisations  :  1315
 total energy-change (2. order) : 0.4167385E-05  (-0.7079069E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1055164 magnetization 

  free energy =  -0.180027054926E+04  energy without entropy=  -0.180026715134E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0650: real time      0.0653
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5830: real time      0.5863
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.27054926 eV

  energy  without entropy=    -1800.26715134  energy(sigma->0) =    -1800.26885030
 
 d Force = 0.8859889E-01[ 0.226E-01, 0.155E+00]  d Energy = 0.8870500E-01-0.106E-03
 d Force =-0.2671701E+01[-0.300E+01,-0.235E+01]  d Ewald  =-0.2671855E+01 0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: 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     5.273572    1.009710
  FORCE total and by dimension   17.488688    4.704665
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.270549  see above
  kinetic energy EKIN   =        12.056054
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.214496 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1908: real time      0.1991
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135966.18 KBytes
  max/ min on nodes  :       6980.30       4305.85

    ORTHCH:  cpu time      0.2246: real time      0.2258
     LOOP+:  cpu time      8.6433: real time      8.7403


--------------------------------------- Iteration    425(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.9145: real time      2.9356
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0385: real time      3.0605

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.5070495E-01  (-0.2999045E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0998803 magnetization 

  free energy =  -0.180032125838E+04  energy without entropy=  -0.180031954077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      1.0192: real time      1.0268
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4297: real time      1.4399

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1999853E-02  (-0.2999078E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0956829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  0.7657

  free energy =  -0.180032325823E+04  energy without entropy=  -0.180032170719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0892
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2751: real time      0.2766
  RMM-DIIS:  cpu time      1.1607: real time      1.1685
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6459: real time      1.6564

 eigenvalue-minimisations  :  1719
 total energy-change (2. order) :-0.4798991E-03  (-0.5384347E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0941321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  0.8061  0.8061

  free energy =  -0.180032373813E+04  energy without entropy=  -0.180032218154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.0227: real time      1.0367
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3791: real time      1.3955

 eigenvalue-minimisations  :  1404
 total energy-change (2. order) : 0.4178465E-04  (-0.7514467E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0941321 magnetization 

  free energy =  -0.180032369634E+04  energy without entropy=  -0.180032216131E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5856: real time      0.5888
    FORCOR:  cpu time      0.1005: real time      0.1070
    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  =     -1800.32369634 eV

  energy  without entropy=    -1800.32216131  energy(sigma->0) =    -1800.32292883
 
 d Force = 0.5298087E-01[-0.143E-01, 0.120E+00]  d Energy = 0.5314708E-01-0.166E-03
 d Force =-0.2861163E+01[-0.319E+01,-0.254E+01]  d Ewald  =-0.2861351E+01 0.188E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0743: real time      0.0746


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.038954    1.005476
  FORCE total and by dimension   17.415350    4.430504
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.323696  see above
  kinetic energy EKIN   =        12.108904
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.214793 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1833: real time      0.2187
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135956.95 KBytes
  max/ min on nodes  :       6981.66       4306.25

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.8286: real time      8.9402


--------------------------------------- Iteration    426(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8708: real time      2.8905
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9950: real time      3.0155

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1215323E-01  (-0.2569111E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0816053 magnetization 

  free energy =  -0.180033589136E+04  energy without entropy=  -0.180033518105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0644
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.0230: real time      1.0298
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4308: real time      1.4445

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1922937E-02  (-0.2445259E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0866402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7388
  0.7388

  free energy =  -0.180033781430E+04  energy without entropy=  -0.180033716805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0914: real time      0.0921
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2274: real time      0.2287
  RMM-DIIS:  cpu time      1.2176: real time      1.2258
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6576: real time      1.6685

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.4183942E-03  (-0.4565723E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0891848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7523
  0.7523  0.7523

  free energy =  -0.180033823269E+04  energy without entropy=  -0.180033757426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.9160: real time      0.9225
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2739: real time      1.2828

 eigenvalue-minimisations  :  1262
 total energy-change (2. order) : 0.1613622E-04  (-0.5922879E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0891848 magnetization 

  free energy =  -0.180033821655E+04  energy without entropy=  -0.180033754660E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5875: real time      0.5907
    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  =     -1800.33821655 eV

  energy  without entropy=    -1800.33754660  energy(sigma->0) =    -1800.33788158
 
 d Force = 0.1442667E-01[-0.535E-01, 0.823E-01]  d Energy = 0.1452021E-01-0.935E-04
 d Force =-0.3021817E+01[-0.334E+01,-0.270E+01]  d Ewald  =-0.3022043E+01 0.226E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.778751    1.006238
  FORCE total and by dimension   17.428558    4.130409
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.338217  see above
  kinetic energy EKIN   =        12.123379
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.214838 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1940: real time      0.2004
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135957.80 KBytes
  max/ min on nodes  :       6981.94       4308.23

    ORTHCH:  cpu time      0.2249: real time      0.2261
     LOOP+:  cpu time      8.7072: real time      8.7777


--------------------------------------- Iteration    427(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7302: real time      2.7496
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8539: real time      2.8741

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2620931E-01  (-0.2900045E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0852793 magnetization 

  free energy =  -0.180031202338E+04  energy without entropy=  -0.180031169754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0222: real time      1.0295
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0512: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4354: real time      1.4454

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2085070E-02  (-0.2460618E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0826520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6799
  0.6799

  free energy =  -0.180031410845E+04  energy without entropy=  -0.180031376903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2285: real time      0.2302
  RMM-DIIS:  cpu time      1.1926: real time      1.2036
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0545: real time      0.0573
    MIXING:  cpu time      0.0009: real time      0.0172
    --------------------------------------------
      LOOP:  cpu time      1.6049: real time      1.6372

 eigenvalue-minimisations  :  1759
 total energy-change (2. order) :-0.4214872E-03  (-0.4621776E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0814115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7431
  0.7431  0.7431

  free energy =  -0.180031452993E+04  energy without entropy=  -0.180031419255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0857: real time      0.0919
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2254: real time      0.2268
  RMM-DIIS:  cpu time      0.8988: real time      0.9049
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2788: real time      1.2928

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) : 0.1619857E-04  (-0.6228320E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0814115 magnetization 

  free energy =  -0.180031451373E+04  energy without entropy=  -0.180031418099E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5833: real time      0.5864
    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  =     -1800.31451373 eV

  energy  without entropy=    -1800.31418099  energy(sigma->0) =    -1800.31434736
 
 d Force =-0.2385810E-01[-0.912E-01, 0.435E-01]  d Energy =-0.2370282E-01-0.155E-03
 d Force =-0.3139647E+01[-0.345E+01,-0.282E+01]  d Ewald  =-0.3139898E+01 0.251E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.506736    1.012017
  FORCE total and by dimension   17.528647    4.018793
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.314514  see above
  kinetic energy EKIN   =        12.099741
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.214773 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.009
    WAVPRE:  cpu time      0.1919: real time      0.1989
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135948.20 KBytes
  max/ min on nodes  :       6981.81       4309.05

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.5161: real time      8.6108


--------------------------------------- Iteration    428(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.8136: real time      2.8336
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9384: real time      2.9592

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6106003E-01  (-0.2730151E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0726856 magnetization 

  free energy =  -0.180025346991E+04  energy without entropy=  -0.180025331086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      1.0169: real time      1.0240
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4299: real time      1.4396

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2233940E-02  (-0.2501762E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0763991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6561
  0.6561

  free energy =  -0.180025570385E+04  energy without entropy=  -0.180025554560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2529: real time      0.2544
  RMM-DIIS:  cpu time      1.2208: real time      1.2296
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6550: real time      1.6665

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.5154536E-03  (-0.5406379E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0783650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7828
  0.7828  0.7828

  free energy =  -0.180025621930E+04  energy without entropy=  -0.180025605756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2268: real time      0.2282
  RMM-DIIS:  cpu time      0.9108: real time      0.9181
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2667: real time      1.2764

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.1556778E-05  (-0.6730186E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0783650 magnetization 

  free energy =  -0.180025622086E+04  energy without entropy=  -0.180025605565E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5827: real time      0.5863
    FORCOR:  cpu time      0.1044: real time      0.1048
    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  =     -1800.25622086 eV

  energy  without entropy=    -1800.25605565  energy(sigma->0) =    -1800.25613825
 
 d Force =-0.5847787E-01[-0.124E+00, 0.752E-02]  d Energy =-0.5829288E-01-0.185E-03
 d Force =-0.3202848E+01[-0.351E+01,-0.290E+01]  d Ewald  =-0.3203112E+01 0.264E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.379979    1.022481
  FORCE total and by dimension   17.709884    4.238410
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.256221  see above
  kinetic energy EKIN   =        12.041636
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.214585 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.012
    WAVPRE:  cpu time      0.1981: real time      0.2316
    FEWALD:  cpu time      0.0354: real time      0.0355

 real space projection operators:
  total allocation   :     135946.67 KBytes
  max/ min on nodes  :       6982.24       4309.08

    ORTHCH:  cpu time      0.2337: real time      0.2350
     LOOP+:  cpu time      8.6806: real time      8.7760


--------------------------------------- Iteration    429(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.9715: real time      2.9933
       DOS:  cpu time      0.0013: real time      0.0015
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      3.0964: real time      3.1193

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.8940465E-01  (-0.2850554E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0759869 magnetization 

  free energy =  -0.180016681465E+04  energy without entropy=  -0.180016673431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.0201: real time      1.0274
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4310: real time      1.4410

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2289865E-02  (-0.2455591E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0734811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6445
  0.6445

  free energy =  -0.180016910452E+04  energy without entropy=  -0.180016902308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.2047: real time      1.2134
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6139: real time      1.6252

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4716470E-03  (-0.4964141E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0722836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6659
  0.6659  0.6659

  free energy =  -0.180016957616E+04  energy without entropy=  -0.180016949423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0613
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      0.8885: real time      0.8945
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2497: real time      1.2593

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.1513388E-04  (-0.6200905E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0722836 magnetization 

  free energy =  -0.180016959130E+04  energy without entropy=  -0.180016950914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5841: real time      0.5873
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.16959130 eV

  energy  without entropy=    -1800.16950914  energy(sigma->0) =    -1800.16955022
 
 d Force =-0.8689707E-01[-0.151E+00,-0.227E-01]  d Energy =-0.8662956E-01-0.268E-03
 d Force =-0.3203231E+01[-0.350E+01,-0.291E+01]  d Ewald  =-0.3203484E+01 0.253E-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     4.572347    1.036270
  FORCE total and by dimension   17.948721    4.404209
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.169591  see above
  kinetic energy EKIN   =        11.955217
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.214374 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.013
    WAVPRE:  cpu time      0.1914: real time      0.1993
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135944.76 KBytes
  max/ min on nodes  :       6980.36       4309.68

    ORTHCH:  cpu time      0.2263: real time      0.2276
     LOOP+:  cpu time      8.7404: real time      8.8120


--------------------------------------- Iteration    430(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.8700: real time      2.8959
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9954: real time      3.0221

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1097049E+00  (-0.2705763E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0676899 magnetization 

  free energy =  -0.180005987125E+04  energy without entropy=  -0.180005983205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      1.0217: real time      1.0284
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4352: real time      1.4446

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2168013E-02  (-0.2258447E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0698969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6090
  0.6090

  free energy =  -0.180006203926E+04  energy without entropy=  -0.180006200025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      1.2072: real time      1.2154
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6218: real time      1.6329

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4226018E-03  (-0.4385556E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0709887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6208
  0.6208  0.6208

  free energy =  -0.180006246186E+04  energy without entropy=  -0.180006242218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2356: real time      0.2371
  RMM-DIIS:  cpu time      0.8768: real time      0.8827
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2404: real time      1.2487

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.2963170E-04  (-0.5915744E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0709887 magnetization 

  free energy =  -0.180006249149E+04  energy without entropy=  -0.180006245126E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5822: real time      0.5855
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.06249149 eV

  energy  without entropy=    -1800.06245126  energy(sigma->0) =    -1800.06247138
 
 d Force =-0.1073550E+00[-0.169E+00,-0.455E-01]  d Energy =-0.1070998E+00-0.255E-03
 d Force =-0.3137055E+01[-0.342E+01,-0.286E+01]  d Ewald  =-0.3137287E+01 0.232E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: 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     4.714249    1.052298
  FORCE total and by dimension   18.226340    4.515294
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.062491  see above
  kinetic energy EKIN   =        11.848399
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.214092 eV

  maximum distance moved by ions :      0.21E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   309.863
 mean temperature <T/S>/<1/S>  :   309.863

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.012
    WAVPRE:  cpu time      0.1917: real time      0.2503
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135948.93 KBytes
  max/ min on nodes  :       6981.05       4310.21

    ORTHCH:  cpu time      0.2224: real time      0.2236
     LOOP+:  cpu time      8.6334: real time      8.7669


--------------------------------------- Iteration    431(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7068: real time      2.7262
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8314: real time      2.8518

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1213713E+00  (-0.2598983E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0710407 magnetization 

  free energy =  -0.179994109057E+04  energy without entropy=  -0.179994107039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0614
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0175: real time      1.0247
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4317: real time      1.4421

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2312125E-02  (-0.2552353E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0679851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6327
  0.6327

  free energy =  -0.179994340270E+04  energy without entropy=  -0.179994338266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.2383: real time      1.2467
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6475: real time      1.6584

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5225466E-03  (-0.5444849E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0664053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7019
  0.7019  0.7019

  free energy =  -0.179994392525E+04  energy without entropy=  -0.179994390513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2437: real time      0.2454
  RMM-DIIS:  cpu time      0.9234: real time      0.9295
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2965: real time      1.3051

 eigenvalue-minimisations  :  1275
 total energy-change (2. order) :-0.5945112E-05  (-0.6672973E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0664053 magnetization 

  free energy =  -0.179994393119E+04  energy without entropy=  -0.179994391098E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5820: real time      0.5852
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.94393119 eV

  energy  without entropy=    -1799.94391098  energy(sigma->0) =    -1799.94392108
 
 d Force =-0.1187383E+00[-0.178E+00,-0.594E-01]  d Energy =-0.1185603E+00-0.178E-03
 d Force =-0.3005199E+01[-0.328E+01,-0.273E+01]  d Ewald  =-0.3005394E+01 0.195E-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     4.799044    1.068764
  FORCE total and by dimension   18.511527    4.563969
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.943931  see above
  kinetic energy EKIN   =        11.730198
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.213733 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.009
    WAVPRE:  cpu time      0.2113: real time      0.2194
    FEWALD:  cpu time      0.0125: real time      0.0125

 real space projection operators:
  total allocation   :     135952.63 KBytes
  max/ min on nodes  :       6981.98       4310.92

    ORTHCH:  cpu time      0.2461: real time      0.2475
     LOOP+:  cpu time      8.5961: real time      8.6631


--------------------------------------- Iteration    432(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7473: real time      2.7675
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.8730: real time      2.8941

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1238433E+00  (-0.3199562E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0614759 magnetization 

  free energy =  -0.179982008194E+04  energy without entropy=  -0.179982007167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.1211: real time      1.1282
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5292: real time      1.5386

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2244083E-02  (-0.2517968E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0643775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6498
  0.6498

  free energy =  -0.179982232602E+04  energy without entropy=  -0.179982231632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0875
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2280
  RMM-DIIS:  cpu time      1.2436: real time      1.2520
    ORTHCH:  cpu time      0.0591: real time      0.0594
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6817: real time      1.6927

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5381186E-03  (-0.5472790E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0660858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  0.7971  0.7971

  free energy =  -0.179982286414E+04  energy without entropy=  -0.179982285427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0701: real time      0.0706
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.9255: real time      0.9316
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2938: real time      1.3021

 eigenvalue-minimisations  :  1321
 total energy-change (2. order) :-0.1122580E-04  (-0.7105060E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0660858 magnetization 

  free energy =  -0.179982287537E+04  energy without entropy=  -0.179982286517E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5796: real time      0.5886
    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  =     -1799.82287537 eV

  energy  without entropy=    -1799.82286517  energy(sigma->0) =    -1799.82287027
 
 d Force =-0.1212632E+00[-0.179E+00,-0.640E-01]  d Energy =-0.1210558E+00-0.207E-03
 d Force =-0.2813226E+01[-0.307E+01,-0.255E+01]  d Ewald  =-0.2813378E+01 0.152E-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     4.825845    1.084541
  FORCE total and by dimension   18.784793    4.550298
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.822875  see above
  kinetic energy EKIN   =        11.609429
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.213446 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.005
    WAVPRE:  cpu time      0.1849: real time      0.2233
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135950.09 KBytes
  max/ min on nodes  :       6981.53       4311.15

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.7108: real time      8.8364


--------------------------------------- Iteration    433(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7319: real time      2.7519
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8567: real time      2.8776

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.1183181E+00  (-0.3525317E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0669791 magnetization 

  free energy =  -0.179970454605E+04  energy without entropy=  -0.179970454073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0636
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2351: real time      0.2368
  RMM-DIIS:  cpu time      1.0234: real time      1.0307
    ORTHCH:  cpu time      0.0833: real time      0.0837
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0655: real time      0.0659
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4828: real time      1.4955

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2249130E-02  (-0.2458316E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0642990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6519
  0.6519

  free energy =  -0.179970679518E+04  energy without entropy=  -0.179970678998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0832: real time      0.0837
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2339: real time      0.2354
  RMM-DIIS:  cpu time      1.2185: real time      1.2358
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6579: real time      1.6780

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.4755235E-03  (-0.4797662E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0628068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7351
  0.7351  0.7351

  free energy =  -0.179970727071E+04  energy without entropy=  -0.179970726547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2360: real time      0.2375
  RMM-DIIS:  cpu time      0.8931: real time      0.8995
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2574: real time      1.2664

 eigenvalue-minimisations  :  1278
 total energy-change (2. order) :-0.2184165E-04  (-0.6843646E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.0628068 magnetization 

  free energy =  -0.179970729255E+04  energy without entropy=  -0.179970728727E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0386: real time      0.0386
    FORNL :  cpu time      0.5834: real time      0.5867
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0496: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.70729255 eV

  energy  without entropy=    -1799.70728727  energy(sigma->0) =    -1799.70728991
 
 d Force =-0.1158332E+00[-0.171E+00,-0.605E-01]  d Energy =-0.1155828E+00-0.250E-03
 d Force =-0.2570573E+01[-0.282E+01,-0.232E+01]  d Ewald  =-0.2570683E+01 0.110E-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     4.798111    1.098053
  FORCE total and by dimension   19.018837    4.477020
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.707293  see above
  kinetic energy EKIN   =        11.494002
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.213291 eV

  maximum distance moved by ions :      0.21E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.1940: real time      0.2006
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135958.55 KBytes
  max/ min on nodes  :       6980.64       4313.54

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.6044: real time      8.6843


--------------------------------------- Iteration    434(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7572: real time      2.7775
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8823: real time      2.9035

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1061297E+00  (-0.2359514E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0593839 magnetization 

  free energy =  -0.179960114100E+04  energy without entropy=  -0.179960113821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.0205: real time      1.0278
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4316: real time      1.4415

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1986354E-02  (-0.2109876E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0614537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6185
  0.6185

  free energy =  -0.179960312735E+04  energy without entropy=  -0.179960312462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.2041: real time      1.2128
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6151: real time      1.6264

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4504399E-03  (-0.4544929E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0626496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7012
  0.7012  0.7012

  free energy =  -0.179960357779E+04  energy without entropy=  -0.179960357502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0807: real time      0.0812
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.8469: real time      0.8530
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2255: real time      1.2340

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.2428669E-04  (-0.5667768E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0626496 magnetization 

  free energy =  -0.179960360208E+04  energy without entropy=  -0.179960359924E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0485: real time      0.0488
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5813: real time      0.5846
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.60360208 eV

  energy  without entropy=    -1799.60359924  energy(sigma->0) =    -1799.60360066
 
 d Force =-0.1039550E+00[-0.158E+00,-0.499E-01]  d Energy =-0.1036905E+00-0.265E-03
 d Force =-0.2289545E+01[-0.254E+01,-0.204E+01]  d Ewald  =-0.2289613E+01 0.678E-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     4.716662    1.108907
  FORCE total and by dimension   19.206833    4.344992
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.603602  see above
  kinetic energy EKIN   =        11.390346
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.213256 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1911: real time      0.1995
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135962.81 KBytes
  max/ min on nodes  :       6980.16       4315.03

    ORTHCH:  cpu time      0.2221: real time      0.2234
     LOOP+:  cpu time      8.4928: real time      8.5836


--------------------------------------- Iteration    435(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8067: real time      2.8264
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9302: real time      2.9507

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.8991496E-01  (-0.2738017E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0626406 magnetization 

  free energy =  -0.179951366283E+04  energy without entropy=  -0.179951366118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2320: real time      0.2337
  RMM-DIIS:  cpu time      1.0622: real time      1.0693
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4738: real time      1.4836

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2109648E-02  (-0.2250934E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0611225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6667
  0.6667

  free energy =  -0.179951577248E+04  energy without entropy=  -0.179951577086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.2101: real time      1.2194
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6200: real time      1.6323

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4994288E-03  (-0.5051154E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0602638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7014
  0.7014  0.7014

  free energy =  -0.179951627191E+04  energy without entropy=  -0.179951627028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.8674: real time      0.8731
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2242: real time      1.2323

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.2731093E-04  (-0.6175573E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0602638 magnetization 

  free energy =  -0.179951629922E+04  energy without entropy=  -0.179951629758E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6108: real time      0.6139
    FORCOR:  cpu time      0.1014: real time      0.1017
    FORHAR:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.51629922 eV

  energy  without entropy=    -1799.51629758  energy(sigma->0) =    -1799.51629840
 
 d Force =-0.8758283E-01[-0.141E+00,-0.343E-01]  d Energy =-0.8730286E-01-0.280E-03
 d Force =-0.1984000E+01[-0.223E+01,-0.174E+01]  d Ewald  =-0.1984047E+01 0.470E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.587323    1.116628
  FORCE total and by dimension   19.340569    4.160412
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.516299  see above
  kinetic energy EKIN   =        11.302941
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.213359 eV

  maximum distance moved by ions :      0.20E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1982: real time      0.2380
    FEWALD:  cpu time      0.0151: real time      0.0152

 real space projection operators:
  total allocation   :     135961.44 KBytes
  max/ min on nodes  :       6980.38       4315.97

    ORTHCH:  cpu time      0.2330: real time      0.2343
     LOOP+:  cpu time      8.6439: real time      8.7430


--------------------------------------- Iteration    436(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9785: real time      2.9999
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.1032: real time      3.1254

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.7067176E-01  (-0.2752079E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0579122 magnetization 

  free energy =  -0.179944560015E+04  energy without entropy=  -0.179944559915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2325: real time      0.2341
  RMM-DIIS:  cpu time      1.0175: real time      1.0270
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4327: real time      1.4449

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1898359E-02  (-0.1981554E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0596561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6478
  0.6478

  free energy =  -0.179944749851E+04  energy without entropy=  -0.179944749754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0115
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.2070: real time      1.2154
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6191: real time      1.6304

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4032672E-03  (-0.4093397E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0605771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6690
  0.6690  0.6690

  free energy =  -0.179944790178E+04  energy without entropy=  -0.179944790079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0626
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.8509: real time      0.8573
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2086: real time      1.2184

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.3027218E-04  (-0.5295325E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0605771 magnetization 

  free energy =  -0.179944793205E+04  energy without entropy=  -0.179944793105E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5833: real time      0.5867
    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  =     -1799.44793205 eV

  energy  without entropy=    -1799.44793105  energy(sigma->0) =    -1799.44793155
 
 d Force =-0.6864342E-01[-0.122E+00,-0.157E-01]  d Energy =-0.6836717E-01-0.276E-03
 d Force =-0.1668208E+01[-0.192E+01,-0.142E+01]  d Ewald  =-0.1668243E+01 0.344E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.417070    1.120894
  FORCE total and by dimension   19.414460    3.929215
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.447932  see above
  kinetic energy EKIN   =        11.234352
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.213580 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1915: real time      0.1986
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135953.90 KBytes
  max/ min on nodes  :       6978.42       4316.29

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.7070: real time      8.7795


--------------------------------------- Iteration    437(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8320: real time      2.8532
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9560: real time      2.9781

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5120811E-01  (-0.2632957E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0605293 magnetization 

  free energy =  -0.179939669367E+04  energy without entropy=  -0.179939669300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.0191: real time      1.0267
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4305: real time      1.4409

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1922570E-02  (-0.2025706E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0592785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6171
  0.6171

  free energy =  -0.179939861624E+04  energy without entropy=  -0.179939861557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.2007: real time      1.2171
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6111: real time      1.6301

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4300190E-03  (-0.4405464E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0585991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6260
  0.6260  0.6260

  free energy =  -0.179939904626E+04  energy without entropy=  -0.179939904559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      0.8538: real time      0.8600
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2125: real time      1.2212

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2474997E-04  (-0.5322123E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0585991 magnetization 

  free energy =  -0.179939907101E+04  energy without entropy=  -0.179939907034E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5812: real time      0.5844
    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  =     -1799.39907101 eV

  energy  without entropy=    -1799.39907034  energy(sigma->0) =    -1799.39907068
 
 d Force =-0.4915229E-01[-0.102E+00, 0.401E-02]  d Energy =-0.4886104E-01-0.291E-03
 d Force =-0.1355719E+01[-0.161E+01,-0.110E+01]  d Ewald  =-0.1355751E+01 0.323E-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     4.212058    1.121716
  FORCE total and by dimension   19.428697    3.835787
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.399071  see above
  kinetic energy EKIN   =        11.185140
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.213931 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1832: real time      0.2240
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135957.53 KBytes
  max/ min on nodes  :       6981.48       4315.41

    ORTHCH:  cpu time      0.2221: real time      0.2234
     LOOP+:  cpu time      8.5438: real time      8.6535


--------------------------------------- Iteration    438(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7747: real time      2.7953
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8990: real time      2.9205

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3319873E-01  (-0.2840668E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0561885 magnetization 

  free energy =  -0.179936584753E+04  energy without entropy=  -0.179936584706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2335: real time      0.2351
  RMM-DIIS:  cpu time      1.0181: real time      1.0252
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4314: real time      1.4418

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1960590E-02  (-0.2086079E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0580261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5863
  0.5863

  free energy =  -0.179936780812E+04  energy without entropy=  -0.179936780766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2360: real time      0.2377
  RMM-DIIS:  cpu time      1.2836: real time      1.2926
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7000: real time      1.7117

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4651442E-03  (-0.4736917E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0590412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7230
  0.7230  0.7230

  free energy =  -0.179936827326E+04  energy without entropy=  -0.179936827281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2345: real time      0.2360
  RMM-DIIS:  cpu time      0.8724: real time      0.8787
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2371: real time      1.2458

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.1790235E-04  (-0.5606635E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0590412 magnetization 

  free energy =  -0.179936829116E+04  energy without entropy=  -0.179936829070E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0592: real time      0.0595
    FORLOC:  cpu time      0.0583: real time      0.0585
    FORNL :  cpu time      0.5995: real time      0.6029
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1799.36829116 eV

  energy  without entropy=    -1799.36829070  energy(sigma->0) =    -1799.36829093
 
 d Force =-0.3104347E-01[-0.849E-01, 0.228E-01]  d Energy =-0.3077985E-01-0.264E-03
 d Force =-0.1058362E+01[-0.132E+01,-0.797E+00]  d Ewald  =-0.1058404E+01 0.422E-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     4.006734    1.119656
  FORCE total and by dimension   19.393007    3.938896
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.368291  see above
  kinetic energy EKIN   =        11.153944
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.214347 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1920: real time      0.2003
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135970.08 KBytes
  max/ min on nodes  :       6981.43       4317.66

    ORTHCH:  cpu time      0.2246: real time      0.2260
     LOOP+:  cpu time      8.6564: real time      8.7277


--------------------------------------- Iteration    439(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8453: real time      2.8655
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9699: real time      2.9908

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1777929E-01  (-0.2659990E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0594410 magnetization 

  free energy =  -0.179935049397E+04  energy without entropy=  -0.179935049363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2373: real time      0.2389
  RMM-DIIS:  cpu time      1.0217: real time      1.0285
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4415: real time      1.4509

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1801749E-02  (-0.1954268E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0582017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6058
  0.6058

  free energy =  -0.179935229572E+04  energy without entropy=  -0.179935229537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0964: real time      0.0970
    SETDIJ:  cpu time      0.0275: real time      0.0275
    EDDIAG:  cpu time      0.2670: real time      0.2686
  RMM-DIIS:  cpu time      1.2267: real time      1.2372
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0520: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7278: real time      1.7413

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4169098E-03  (-0.4266830E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0575247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7623
  0.7623  0.7623

  free energy =  -0.179935271263E+04  energy without entropy=  -0.179935271228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2342: real time      0.2356
  RMM-DIIS:  cpu time      0.8665: real time      0.8726
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2292: real time      1.2375

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.8710085E-05  (-0.5352332E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0575247 magnetization 

  free energy =  -0.179935272134E+04  energy without entropy=  -0.179935272099E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5830: real time      0.5861
    FORCOR:  cpu time      0.1017: 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  =     -1799.35272134 eV

  energy  without entropy=    -1799.35272099  energy(sigma->0) =    -1799.35272117
 
 d Force =-0.1575659E-01[-0.705E-01, 0.390E-01]  d Energy =-0.1556982E-01-0.187E-03
 d Force =-0.7854995E+00[-0.105E+01,-0.516E+00]  d Ewald  =-0.7855595E+00 0.600E-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     4.011531    1.115004
  FORCE total and by dimension   19.312436    3.943619
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.352721  see above
  kinetic energy EKIN   =        11.137962
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.214759 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1941: real time      0.2307
    FEWALD:  cpu time      0.0088: real time      0.0089

 real space projection operators:
  total allocation   :     135970.70 KBytes
  max/ min on nodes  :       6982.15       4319.57

    ORTHCH:  cpu time      0.2469: real time      0.2483
     LOOP+:  cpu time      8.7398: real time      8.8380


--------------------------------------- Iteration    440(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0575: real time      0.0582
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7867: real time      2.8075
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9085: real time      2.9303

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.6069274E-02  (-0.2290258E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0552764 magnetization 

  free energy =  -0.179934664335E+04  energy without entropy=  -0.179934664308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0641
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2466: real time      0.2482
  RMM-DIIS:  cpu time      1.0453: real time      1.0526
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4729: real time      1.4866

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1625214E-02  (-0.1737084E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0571263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6078
  0.6078

  free energy =  -0.179934826857E+04  energy without entropy=  -0.179934826830E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   3)  ---------------------------------------


    POTLOK:  cpu time      0.1269: real time      0.1277
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2627: real time      0.2644
  RMM-DIIS:  cpu time      1.2354: real time      1.2445
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7468: real time      1.7590

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3658689E-03  (-0.3729919E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0582118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7294
  0.7294  0.7294

  free energy =  -0.179934863444E+04  energy without entropy=  -0.179934863416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.8352: real time      0.8415
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.1939: real time      1.2026

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.1299032E-04  (-0.4609240E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0582118 magnetization 

  free energy =  -0.179934864743E+04  energy without entropy=  -0.179934864715E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5806: real time      0.5842
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0517: 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  =     -1799.34864743 eV

  energy  without entropy=    -1799.34864715  energy(sigma->0) =    -1799.34864729
 
 d Force =-0.4283529E-02[-0.602E-01, 0.516E-01]  d Energy =-0.4073911E-02-0.210E-03
 d Force =-0.5435816E+00[-0.821E+00,-0.266E+00]  d Ewald  =-0.5436585E+00 0.769E-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     3.915794    1.108618
  FORCE total and by dimension   19.201834    3.849460
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.348647  see above
  kinetic energy EKIN   =        11.133413
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.215234 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   293.337
 mean temperature <T/S>/<1/S>  :   293.337

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1925: real time      0.2326
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135969.27 KBytes
  max/ min on nodes  :       6983.33       4319.45

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.6686: real time      8.7775


--------------------------------------- Iteration    441(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.8338: real time      2.8543
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9580: real time      2.9793

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.1108146E-02  (-0.2018498E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0583996 magnetization 

  free energy =  -0.179934974258E+04  energy without entropy=  -0.179934974235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2349: real time      0.2366
  RMM-DIIS:  cpu time      1.0232: real time      1.0303
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4402: real time      1.4501

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1508089E-02  (-0.1613520E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0577805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6466
  0.6466

  free energy =  -0.179935125067E+04  energy without entropy=  -0.179935125043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2367: real time      0.2386
  RMM-DIIS:  cpu time      1.2149: real time      1.2235
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6322: real time      1.6439

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3446562E-03  (-0.3526368E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0574344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6991
  0.6991  0.6991

  free energy =  -0.179935159533E+04  energy without entropy=  -0.179935159509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0849
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2352: real time      0.2367
  RMM-DIIS:  cpu time      0.8200: real time      0.8261
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2104: real time      1.2189

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.1523953E-04  (-0.4256563E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0574344 magnetization 

  free energy =  -0.179935161057E+04  energy without entropy=  -0.179935161033E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5831: real time      0.5864
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.35161057 eV

  energy  without entropy=    -1799.35161033  energy(sigma->0) =    -1799.35161045
 
 d Force = 0.2721532E-02[-0.544E-01, 0.598E-01]  d Energy = 0.2963140E-02-0.242E-03
 d Force =-0.3359988E+00[-0.622E+00,-0.502E-01]  d Ewald  =-0.3361013E+00 0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.732924    1.101275
  FORCE total and by dimension   19.074647    3.669696
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.351611  see above
  kinetic energy EKIN   =        11.135864
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.215747 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1968: real time      0.2063
    FEWALD:  cpu time      0.0111: real time      0.0112

 real space projection operators:
  total allocation   :     135976.77 KBytes
  max/ min on nodes  :       6984.09       4320.45

    ORTHCH:  cpu time      0.2554: real time      0.2568
     LOOP+:  cpu time      8.6249: real time      8.6964


--------------------------------------- Iteration    442(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0261: real time      0.0262
     EDDAV:  cpu time      2.9161: real time      2.9367
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0539: real time      3.0755

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.3729920E-02  (-0.2135615E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0560190 magnetization 

  free energy =  -0.179935532525E+04  energy without entropy=  -0.179935532503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.0176: real time      1.0244
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4296: real time      1.4391

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1547687E-02  (-0.1649011E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0574858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6582
  0.6582

  free energy =  -0.179935687294E+04  energy without entropy=  -0.179935687272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.2112: real time      1.2228
    ORTHCH:  cpu time      0.0552: real time      0.0556
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6200: real time      1.6343

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3470658E-03  (-0.3543361E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0583059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6812
  0.6812  0.6812

  free energy =  -0.179935722000E+04  energy without entropy=  -0.179935721978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2931: real time      0.2949
  RMM-DIIS:  cpu time      0.8384: real time      0.8601
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2582: real time      1.2824

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.1649535E-04  (-0.4180356E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0583059 magnetization 

  free energy =  -0.179935723650E+04  energy without entropy=  -0.179935723628E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.5833: real time      0.5864
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0540: real time      0.0541
    MIXING:  cpu time      0.0040: real time      0.0040
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.35723650 eV

  energy  without entropy=    -1799.35723628  energy(sigma->0) =    -1799.35723639
 
 d Force = 0.5420205E-02[-0.526E-01, 0.634E-01]  d Energy = 0.5625929E-02-0.206E-03
 d Force =-0.1628494E+00[-0.456E+00, 0.130E+00]  d Ewald  =-0.1629609E+00 0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0951: 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     3.625378    1.094132
  FORCE total and by dimension   18.950919    3.412891
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.357236  see above
  kinetic energy EKIN   =        11.141040
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.216197 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.992
    WAVPRE:  cpu time      0.2174: real time      0.2255
    FEWALD:  cpu time      0.0113: real time      0.0113

 real space projection operators:
  total allocation   :     135976.46 KBytes
  max/ min on nodes  :       6985.33       4319.97

    ORTHCH:  cpu time      0.2363: real time      0.2376
     LOOP+:  cpu time      8.7746: real time      8.8624


--------------------------------------- Iteration    443(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.7998: real time      2.8193
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9244: real time      2.9448

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2515181E-02  (-0.2466731E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0592318 magnetization 

  free energy =  -0.179935973518E+04  energy without entropy=  -0.179935973496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0202: real time      1.0273
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4364: real time      1.4461

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1662832E-02  (-0.1760938E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0586119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6410
  0.6410

  free energy =  -0.179936139802E+04  energy without entropy=  -0.179936139779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.2070: real time      1.2156
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6163: real time      1.6274

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3772179E-03  (-0.3846899E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0582893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6959
  0.6959  0.6959

  free energy =  -0.179936177523E+04  energy without entropy=  -0.179936177501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0616
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      0.8501: real time      0.8562
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2097: real time      1.2190

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.2149391E-04  (-0.4713959E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0582893 magnetization 

  free energy =  -0.179936179673E+04  energy without entropy=  -0.179936179650E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5831: real time      0.5864
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.36179673 eV

  energy  without entropy=    -1799.36179650  energy(sigma->0) =    -1799.36179662
 
 d Force = 0.4378224E-02[-0.545E-01, 0.633E-01]  d Energy = 0.4560230E-02-0.182E-03
 d Force =-0.2149928E-01[-0.321E+00, 0.278E+00]  d Ewald  =-0.2162151E-01 0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.839720    1.087716
  FORCE total and by dimension   18.839791    3.093614
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.361797  see above
  kinetic energy EKIN   =        11.145224
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.216572 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.995
    WAVPRE:  cpu time      0.2220: real time      0.2294
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135981.21 KBytes
  max/ min on nodes  :       6988.24       4320.82

    ORTHCH:  cpu time      0.2225: real time      0.2237
     LOOP+:  cpu time      8.5602: real time      8.6284


--------------------------------------- Iteration    444(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.4815: real time      3.5065
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0544: real time      0.0547
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.6092: real time      3.6351

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1768548E-02  (-0.3034525E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0578160 magnetization 

  free energy =  -0.179936000669E+04  energy without entropy=  -0.179936000645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2262: real time      0.2276
  RMM-DIIS:  cpu time      1.0177: real time      1.0256
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4258: real time      1.4363

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1895723E-02  (-0.2011602E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0591586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6098
  0.6098

  free energy =  -0.179936190241E+04  energy without entropy=  -0.179936190217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2315
  RMM-DIIS:  cpu time      1.2037: real time      1.2259
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6158: real time      1.6408

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4960620E-03  (-0.5042393E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0599824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7045
  0.7045  0.7045

  free energy =  -0.179936239847E+04  energy without entropy=  -0.179936239824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      0.8721: real time      0.8781
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2293: real time      1.2375

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2142505E-04  (-0.5402307E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0599824 magnetization 

  free energy =  -0.179936241990E+04  energy without entropy=  -0.179936241966E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5828: real time      0.5882
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.36241990 eV

  energy  without entropy=    -1799.36241966  energy(sigma->0) =    -1799.36241978
 
 d Force = 0.3877860E-03[-0.590E-01, 0.598E-01]  d Energy = 0.6231678E-03-0.235E-03
 d Force = 0.9285206E-01[-0.211E+00, 0.396E+00]  d Ewald  = 0.9272027E-01 0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.000964    1.082822
  FORCE total and by dimension   18.755022    2.937927
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.362420  see above
  kinetic energy EKIN   =        11.145488
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.216932 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1920: real time      0.1990
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135975.59 KBytes
  max/ min on nodes  :       6987.11       4321.66

    ORTHCH:  cpu time      0.2243: real time      0.2255
     LOOP+:  cpu time      9.2220: real time      9.3118


--------------------------------------- Iteration    445(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7178: real time      2.7369
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8415: real time      2.8615

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.7488277E-02  (-0.3685724E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0621090 magnetization 

  free energy =  -0.179935491019E+04  energy without entropy=  -0.179935490992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0725: real time      0.0736
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2638: real time      0.2655
  RMM-DIIS:  cpu time      1.0296: real time      1.0365
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4869: real time      1.4971

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1972466E-02  (-0.2074552E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0612569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5888
  0.5888

  free energy =  -0.179935688266E+04  energy without entropy=  -0.179935688238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.2732: real time      1.2814
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6845: real time      1.6952

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4882199E-03  (-0.4926165E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0608254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7382
  0.7382  0.7382

  free energy =  -0.179935737088E+04  energy without entropy=  -0.179935737060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2338: real time      0.2354
  RMM-DIIS:  cpu time      0.8808: real time      0.8868
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2432: real time      1.2518

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.2999870E-04  (-0.6059925E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0608254 magnetization 

  free energy =  -0.179935740088E+04  energy without entropy=  -0.179935740060E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5823: real time      0.5872
    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  =     -1799.35740088 eV

  energy  without entropy=    -1799.35740060  energy(sigma->0) =    -1799.35740074
 
 d Force =-0.5322024E-02[-0.649E-01, 0.543E-01]  d Energy =-0.5019017E-02-0.303E-03
 d Force = 0.1867943E+00[-0.119E+00, 0.492E+00]  d Ewald  = 0.1866665E+00 0.128E-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     4.097415    1.079385
  FORCE total and by dimension   18.695492    2.927664
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.357401  see above
  kinetic energy EKIN   =        11.140117
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.217284 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1852: real time      0.2308
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135966.10 KBytes
  max/ min on nodes  :       6987.76       4323.12

    ORTHCH:  cpu time      0.2253: real time      0.2266
     LOOP+:  cpu time      8.5961: real time      8.7030


--------------------------------------- Iteration    446(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8352: real time      2.8544
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0790: real time      0.0811
    MIXING:  cpu time      0.0134: real time      0.0134
    --------------------------------------------
      LOOP:  cpu time      3.0000: real time      3.0220

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1307827E-01  (-0.2428525E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0617667 magnetization 

  free energy =  -0.179934429261E+04  energy without entropy=  -0.179934429227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0891
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2750: real time      0.2781
  RMM-DIIS:  cpu time      1.0194: real time      1.0271
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5018: real time      1.5159

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1558468E-02  (-0.1653708E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0626048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5546
  0.5546

  free energy =  -0.179934585108E+04  energy without entropy=  -0.179934585074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2269: real time      0.2286
  RMM-DIIS:  cpu time      1.2114: real time      1.2204
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6185: real time      1.6302

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3628941E-03  (-0.3693589E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0631451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7179
  0.7179  0.7179

  free energy =  -0.179934621398E+04  energy without entropy=  -0.179934621364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      0.8722: real time      0.8784
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2286: real time      1.2370

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.1484693E-04  (-0.4611474E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0631451 magnetization 

  free energy =  -0.179934622882E+04  energy without entropy=  -0.179934622848E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5806: real time      0.5841
    FORCOR:  cpu time      0.1005: real time      0.1008
    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  =     -1799.34622882 eV

  energy  without entropy=    -1799.34622848  energy(sigma->0) =    -1799.34622865
 
 d Force =-0.1150264E-01[-0.710E-01, 0.480E-01]  d Energy =-0.1117205E-01-0.331E-03
 d Force = 0.2677075E+00[-0.377E-01, 0.573E+00]  d Ewald  = 0.2675804E+00 0.127E-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     4.125954    1.078087
  FORCE total and by dimension   18.673022    2.942453
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.346229  see above
  kinetic energy EKIN   =        11.128649
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.217580 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1910: real time      0.1984
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135959.00 KBytes
  max/ min on nodes  :       6986.44       4324.49

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.6858: real time      8.7796


--------------------------------------- Iteration    447(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8185: real time      2.8398
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9412: real time      2.9635

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1831992E-01  (-0.1763384E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0660821 magnetization 

  free energy =  -0.179932789406E+04  energy without entropy=  -0.179932789358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0812
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2292: real time      0.2309
  RMM-DIIS:  cpu time      1.0262: real time      1.0336
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4526: real time      1.4680

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1432239E-02  (-0.1510202E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0653583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5710
  0.5710

  free energy =  -0.179932932630E+04  energy without entropy=  -0.179932932581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      1.2117: real time      1.2206
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6192: real time      1.6308

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3420810E-03  (-0.3495908E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0650044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7123
  0.7123  0.7123

  free energy =  -0.179932966838E+04  energy without entropy=  -0.179932966789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      0.8175: real time      0.8233
    ORTHCH:  cpu time      0.0568: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1738: real time      1.1822

 eigenvalue-minimisations  :  1155
 total energy-change (2. order) :-0.1796876E-04  (-0.4264702E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0650044 magnetization 

  free energy =  -0.179932968635E+04  energy without entropy=  -0.179932968587E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5839: real time      0.5871
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.32968635 eV

  energy  without entropy=    -1799.32968587  energy(sigma->0) =    -1799.32968611
 
 d Force =-0.1685741E-01[-0.759E-01, 0.422E-01]  d Energy =-0.1654248E-01-0.315E-03
 d Force = 0.3433327E+00[ 0.404E-01, 0.646E+00]  d Ewald  = 0.3432131E+00 0.120E-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     4.082620    1.078631
  FORCE total and by dimension   18.682436    3.048512
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.329686  see above
  kinetic energy EKIN   =        11.111904
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.217783 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1944: real time      0.2016
    FEWALD:  cpu time      0.0067: real time      0.0313

 real space projection operators:
  total allocation   :     135962.89 KBytes
  max/ min on nodes  :       6984.48       4324.53

    ORTHCH:  cpu time      0.2212: real time      0.2224
     LOOP+:  cpu time      8.5342: real time      8.6343


--------------------------------------- Iteration    448(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7448: real time      2.7649
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8683: real time      2.8892

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2175876E-01  (-0.2619257E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0671671 magnetization 

  free energy =  -0.179930790962E+04  energy without entropy=  -0.179930790890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2340: real time      0.2356
  RMM-DIIS:  cpu time      1.0224: real time      1.0297
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4383: real time      1.4482

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1510494E-02  (-0.1596465E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0676052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6780
  0.6780

  free energy =  -0.179930942012E+04  energy without entropy=  -0.179930941940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2348: real time      0.2363
  RMM-DIIS:  cpu time      1.2039: real time      1.2142
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6214: real time      1.6344

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3392247E-03  (-0.3450654E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0678949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7344
  0.7344  0.7344

  free energy =  -0.179930975934E+04  energy without entropy=  -0.179930975862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0836: real time      0.0846
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8776: real time      0.8836
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2588: real time      1.2676

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.2142993E-04  (-0.4303621E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0678949 magnetization 

  free energy =  -0.179930978077E+04  energy without entropy=  -0.179930978004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5959: real time      0.5993
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.30978077 eV

  energy  without entropy=    -1799.30978004  energy(sigma->0) =    -1799.30978041
 
 d Force =-0.2020890E-01[-0.786E-01, 0.382E-01]  d Energy =-0.1990558E-01-0.303E-03
 d Force = 0.4212676E+00[ 0.123E+00, 0.720E+00]  d Ewald  = 0.4211529E+00 0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.970953    1.081025
  FORCE total and by dimension   18.723895    3.129586
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.309781  see above
  kinetic energy EKIN   =        11.091879
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.217902 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1923: real time      0.1994
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135963.27 KBytes
  max/ min on nodes  :       6986.03       4323.40

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.5428: real time      8.6117


--------------------------------------- Iteration    449(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.8288: real time      2.8495
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9518: real time      2.9735

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2234369E-01  (-0.2452568E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0715163 magnetization 

  free energy =  -0.179928741565E+04  energy without entropy=  -0.179928741441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      1.0205: real time      1.0282
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4300: real time      1.4406

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1671884E-02  (-0.1738733E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0707438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7221
  0.7221

  free energy =  -0.179928908753E+04  energy without entropy=  -0.179928908630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.2542: real time      1.2657
    ORTHCH:  cpu time      0.0580: real time      0.0589
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6649: real time      1.6794

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4068170E-03  (-0.4112745E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0704174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7102
  0.7102  0.7102

  free energy =  -0.179928949435E+04  energy without entropy=  -0.179928949313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2275: real time      0.2291
  RMM-DIIS:  cpu time      0.8919: real time      0.9035
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2477: real time      1.2618

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.3262353E-04  (-0.4559365E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0704174 magnetization 

  free energy =  -0.179928952697E+04  energy without entropy=  -0.179928952575E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5819: real time      0.5893
    FORCOR:  cpu time      0.0998: real time      0.1002
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.28952697 eV

  energy  without entropy=    -1799.28952575  energy(sigma->0) =    -1799.28952636
 
 d Force =-0.2050977E-01[-0.780E-01, 0.370E-01]  d Energy =-0.2025380E-01-0.256E-03
 d Force = 0.5081768E+00[ 0.216E+00, 0.800E+00]  d Ewald  = 0.5080676E+00 0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.873894    1.084807
  FORCE total and by dimension   18.789409    3.179667
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.289527  see above
  kinetic energy EKIN   =        11.071614
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.217913 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1839: real time      0.2171
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135954.48 KBytes
  max/ min on nodes  :       6985.14       4323.91

    ORTHCH:  cpu time      0.2236: real time      0.2248
     LOOP+:  cpu time      8.6283: real time      8.7369


--------------------------------------- Iteration    450(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7463: real time      2.7655
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8716: real time      2.8918

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1867803E-01  (-0.2944911E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0733846 magnetization 

  free energy =  -0.179927081632E+04  energy without entropy=  -0.179927081417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.0239: real time      1.0307
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4336: real time      1.4428

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1841212E-02  (-0.1898004E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0737450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6307
  0.6307

  free energy =  -0.179927265753E+04  energy without entropy=  -0.179927265538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0614
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.2144: real time      1.2225
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6261: real time      1.6370

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4440037E-03  (-0.4491103E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0740305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5951
  0.5951  0.5951

  free energy =  -0.179927310153E+04  energy without entropy=  -0.179927309937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0614
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.8948: real time      0.9013
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2533: real time      1.2630

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.3516929E-04  (-0.5043546E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0740305 magnetization 

  free energy =  -0.179927313670E+04  energy without entropy=  -0.179927313452E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0975: real time      0.0980
    FORLOC:  cpu time      0.0434: real time      0.0435
    FORNL :  cpu time      0.5862: real time      0.5897
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.27313670 eV

  energy  without entropy=    -1799.27313452  energy(sigma->0) =    -1799.27313561
 
 d Force =-0.1670359E-01[-0.729E-01, 0.395E-01]  d Energy =-0.1639027E-01-0.313E-03
 d Force = 0.6093687E+00[ 0.326E+00, 0.893E+00]  d Ewald  = 0.6092638E+00 0.105E-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     4.095342    1.089767
  FORCE total and by dimension   18.875317    3.483772
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.273137  see above
  kinetic energy EKIN   =        11.055200
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.217936 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   287.632
 mean temperature <T/S>/<1/S>  :   287.632

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1956: real time      0.2107
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135954.06 KBytes
  max/ min on nodes  :       6983.72       4323.40

    ORTHCH:  cpu time      0.2264: real time      0.2276
     LOOP+:  cpu time      8.5886: real time      8.6642


--------------------------------------- Iteration    451(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7374: real time      2.7567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8611: real time      2.8813

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.9837177E-02  (-0.3512065E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0779968 magnetization 

  free energy =  -0.179926326436E+04  energy without entropy=  -0.179926326007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2352: real time      0.2367
  RMM-DIIS:  cpu time      1.0209: real time      1.0279
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4373: real time      1.4471

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1738020E-02  (-0.1792550E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0771539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5259
  0.5259

  free energy =  -0.179926500238E+04  energy without entropy=  -0.179926499797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2324: real time      0.2338
  RMM-DIIS:  cpu time      1.1996: real time      1.2098
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6120: real time      1.6248

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3872963E-03  (-0.3901412E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0767293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6829
  0.6829  0.6829

  free energy =  -0.179926538967E+04  energy without entropy=  -0.179926538528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0676
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2333: real time      0.2347
  RMM-DIIS:  cpu time      0.8690: real time      0.8750
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2286: real time      1.2461

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2815500E-04  (-0.4998683E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0767293 magnetization 

  free energy =  -0.179926541783E+04  energy without entropy=  -0.179926541347E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5841: real time      0.5877
    FORCOR:  cpu time      0.1018: real time      0.1021
    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  =     -1799.26541783 eV

  energy  without entropy=    -1799.26541347  energy(sigma->0) =    -1799.26541565
 
 d Force =-0.8055174E-02[-0.630E-01, 0.469E-01]  d Energy =-0.7718874E-02-0.336E-03
 d Force = 0.7282959E+00[ 0.453E+00, 0.100E+01]  d Ewald  = 0.7282100E+00 0.859E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.339941    1.095068
  FORCE total and by dimension   18.967140    3.786175
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.265418  see above
  kinetic energy EKIN   =        11.047451
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.217967 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1901: real time      0.1988
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135955.80 KBytes
  max/ min on nodes  :       6983.73       4323.58

    ORTHCH:  cpu time      0.2224: real time      0.2236
     LOOP+:  cpu time      8.4819: real time      8.5614


--------------------------------------- Iteration    452(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7509: real time      2.7699
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0650: real time      0.0652
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.8906: real time      2.9105

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3793759E-02  (-0.1643473E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0790793 magnetization 

  free energy =  -0.179926918343E+04  energy without entropy=  -0.179926917417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2305: real time      0.2323
  RMM-DIIS:  cpu time      1.0207: real time      1.0277
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4308: real time      1.4417

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1513758E-02  (-0.1615962E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0801169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5247
  0.5247

  free energy =  -0.179927069719E+04  energy without entropy=  -0.179927068812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.2526: real time      1.2612
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6639: real time      1.6751

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3769393E-03  (-0.3908404E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0807197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  0.7646  0.7646

  free energy =  -0.179927107413E+04  energy without entropy=  -0.179927106502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      0.8455: real time      0.8517
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2061: real time      1.2147

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.5915215E-05  (-0.4915682E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0807197 magnetization 

  free energy =  -0.179927108005E+04  energy without entropy=  -0.179927107075E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5816: real time      0.5857
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.27108005 eV

  energy  without entropy=    -1799.27107075  energy(sigma->0) =    -1799.27107540
 
 d Force = 0.5371498E-02[-0.485E-01, 0.593E-01]  d Energy = 0.5662217E-02-0.291E-03
 d Force = 0.8657853E+00[ 0.600E+00, 0.113E+01]  d Ewald  = 0.8657152E+00 0.702E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0786


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.582449    1.099750
  FORCE total and by dimension   19.048237    4.065039
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.271080  see above
  kinetic energy EKIN   =        11.053104
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.217976 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1917: real time      0.1995
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135960.06 KBytes
  max/ min on nodes  :       6982.71       4324.50

    ORTHCH:  cpu time      0.2239: real time      0.2251
     LOOP+:  cpu time      8.5363: real time      8.6060


--------------------------------------- Iteration    453(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9808: real time      3.0017
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.1057: real time      3.1276

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2175003E-01  (-0.2068444E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0848829 magnetization 

  free energy =  -0.179929282416E+04  energy without entropy=  -0.179929280274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1001: real time      0.1007
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      1.0202: real time      1.0271
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4723: real time      1.4821

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1476178E-02  (-0.1541826E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0840201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5547
  0.5547

  free energy =  -0.179929430034E+04  energy without entropy=  -0.179929427867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0611
    SETDIJ:  cpu time      0.0109: real time      0.0123
    EDDIAG:  cpu time      0.2354: real time      0.2368
  RMM-DIIS:  cpu time      1.2165: real time      1.2249
    ORTHCH:  cpu time      0.0882: real time      0.0885
       DOS:  cpu time      0.0033: real time      0.0033
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6684: real time      1.6813

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3553254E-03  (-0.3641803E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0835661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7453
  0.7453  0.7453

  free energy =  -0.179929465567E+04  energy without entropy=  -0.179929463418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2373: real time      0.2390
  RMM-DIIS:  cpu time      0.8344: real time      0.8402
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1992: real time      1.2076

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.1433137E-04  (-0.4287433E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0835661 magnetization 

  free energy =  -0.179929467000E+04  energy without entropy=  -0.179929464879E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5819: real time      0.5853
    FORCOR:  cpu time      0.1024: real time      0.1027
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.29467000 eV

  energy  without entropy=    -1799.29464879  energy(sigma->0) =    -1799.29465940
 
 d Force = 0.2327748E-01[-0.295E-01, 0.760E-01]  d Energy = 0.2358995E-01-0.312E-03
 d Force = 0.1019792E+01[ 0.762E+00, 0.128E+01]  d Ewald  = 0.1019745E+01 0.472E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.815037    1.103125
  FORCE total and by dimension   19.106685    4.318258
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.294670  see above
  kinetic energy EKIN   =        11.076604
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.218066 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1904: real time      0.1979
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135956.42 KBytes
  max/ min on nodes  :       6984.62       4324.30

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.7888: real time      8.8601


--------------------------------------- Iteration    454(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.9123: real time      2.9345
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0380: real time      3.0611

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.4341054E-01  (-0.2226404E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0860583 magnetization 

  free energy =  -0.179933806620E+04  energy without entropy=  -0.179933801710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0885
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0174: real time      1.0250
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4531: real time      1.4672

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1443490E-02  (-0.1510669E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0869579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6766
  0.6766

  free energy =  -0.179933950969E+04  energy without entropy=  -0.179933946014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      1.2087: real time      1.2182
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6184: real time      1.6307

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3312487E-03  (-0.3387163E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0874966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7004
  0.7004  0.7004

  free energy =  -0.179933984094E+04  energy without entropy=  -0.179933979149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8019: real time      0.8079
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1595: real time      1.1679

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.1856530E-04  (-0.3913686E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0874966 magnetization 

  free energy =  -0.179933985951E+04  energy without entropy=  -0.179933981006E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5817: real time      0.5852
    FORCOR:  cpu time      0.1033: real time      0.1038
    FORHAR:  cpu time      0.0493: real time      0.0916
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.33985951 eV

  energy  without entropy=    -1799.33981006  energy(sigma->0) =    -1799.33983479
 
 d Force = 0.4495401E-01[-0.696E-02, 0.969E-01]  d Energy = 0.4518951E-01-0.236E-03
 d Force = 0.1185293E+01[ 0.935E+00, 0.144E+01]  d Ewald  = 0.1185276E+01 0.169E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.018699    1.104155
  FORCE total and by dimension   19.124534    4.532100
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.339860  see above
  kinetic energy EKIN   =        11.121681
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.218178 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1852: real time      0.2201
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135953.90 KBytes
  max/ min on nodes  :       6986.89       4324.16

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.6069: real time      8.7524


--------------------------------------- Iteration    455(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0615
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7568: real time      2.7775
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8818: real time      2.9033

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.6695578E-01  (-0.2323325E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0906145 magnetization 

  free energy =  -0.179940679672E+04  energy without entropy=  -0.179940667897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2359: real time      0.2374
  RMM-DIIS:  cpu time      1.0218: real time      1.0293
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4389: real time      1.4490

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1497886E-02  (-0.1558559E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0901505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7273
  0.7273

  free energy =  -0.179940829460E+04  energy without entropy=  -0.179940817440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2330: real time      0.2349
  RMM-DIIS:  cpu time      1.2099: real time      1.2187
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0570: real time      0.0573
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6301: real time      1.6420

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3593104E-03  (-0.3625895E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0899788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6496
  0.6496  0.6496

  free energy =  -0.179940865391E+04  energy without entropy=  -0.179940853587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1137: real time      0.1156
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.8182: real time      0.8244
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2307: real time      1.2406

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.2850770E-04  (-0.3971745E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0899788 magnetization 

  free energy =  -0.179940868242E+04  energy without entropy=  -0.179940856580E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5844: real time      0.5877
    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  =     -1799.40868242 eV

  energy  without entropy=    -1799.40856580  energy(sigma->0) =    -1799.40862411
 
 d Force = 0.6853966E-01[ 0.167E-01, 0.120E+00]  d Energy = 0.6882291E-01-0.283E-03
 d Force = 0.1354502E+01[ 0.111E+01, 0.160E+01]  d Ewald  = 0.1354531E+01-0.292E-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     5.180969    1.102275
  FORCE total and by dimension   19.091958    4.699254
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.408682  see above
  kinetic energy EKIN   =        11.190217
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.218466 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1912: real time      0.1980
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135946.29 KBytes
  max/ min on nodes  :       6989.31       4324.39

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      8.5248: real time      8.5958


--------------------------------------- Iteration    456(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0832
    SETDIJ:  cpu time      0.0180: real time      0.0181
     EDDAV:  cpu time      2.8029: real time      2.8236
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9574: real time      2.9791

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.9015350E-01  (-0.2177504E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0914465 magnetization 

  free energy =  -0.179949880742E+04  energy without entropy=  -0.179949854391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2284: real time      0.2301
  RMM-DIIS:  cpu time      1.0819: real time      1.0892
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4903: real time      1.5003

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1489896E-02  (-0.1562043E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0928099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6299
  0.6299

  free energy =  -0.179950029731E+04  energy without entropy=  -0.179950003546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2279: real time      0.2302
  RMM-DIIS:  cpu time      1.2580: real time      1.2692
    ORTHCH:  cpu time      0.0961: real time      0.0965
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0684: real time      0.0690
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      1.7244: real time      1.7395

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3626417E-03  (-0.3704773E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0936428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5844
  0.5844  0.5844

  free energy =  -0.179950065995E+04  energy without entropy=  -0.179950040037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   4)  ---------------------------------------


    POTLOK:  cpu time      0.1047: real time      0.1053
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2659: real time      0.2675
  RMM-DIIS:  cpu time      0.8065: real time      0.8244
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2453: real time      1.2657

 eigenvalue-minimisations  :  1150
 total energy-change (2. order) :-0.2200395E-04  (-0.4003986E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0936428 magnetization 

  free energy =  -0.179950068196E+04  energy without entropy=  -0.179950042321E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0399: real time      0.0400
    FORNL :  cpu time      0.5844: real time      0.5877
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.50068196 eV

  energy  without entropy=    -1799.50042321  energy(sigma->0) =    -1799.50055258
 
 d Force = 0.9172855E-01[ 0.395E-01, 0.144E+00]  d Energy = 0.9199954E-01-0.271E-03
 d Force = 0.1517608E+01[ 0.127E+01, 0.176E+01]  d Ewald  = 0.1517674E+01-0.665E-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     5.286765    1.096875
  FORCE total and by dimension   18.998427    4.808020
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.500682  see above
  kinetic energy EKIN   =        11.281798
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.218884 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1930: real time      0.1999
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135943.84 KBytes
  max/ min on nodes  :       6987.64       4322.97

    ORTHCH:  cpu time      0.2241: real time      0.2253
     LOOP+:  cpu time      8.7693: real time      8.8536


--------------------------------------- Iteration    457(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7170: real time      2.7366
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8395: real time      2.8599

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1105539E+00  (-0.2402299E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0963653 magnetization 

  free energy =  -0.179961121384E+04  energy without entropy=  -0.179961066846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0197: real time      1.0269
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0510: real time      0.0516
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4319: real time      1.4419

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1612932E-02  (-0.1720841E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0959002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5952
  0.5952

  free energy =  -0.179961282678E+04  energy without entropy=  -0.179961227394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.2148: real time      1.2233
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6250: real time      1.6360

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4084603E-03  (-0.4141860E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0956986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7636
  0.7636  0.7636

  free energy =  -0.179961323524E+04  energy without entropy=  -0.179961269187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0618
    SETDIJ:  cpu time      0.0208: real time      0.0209
    EDDIAG:  cpu time      0.2641: real time      0.2657
  RMM-DIIS:  cpu time      0.8599: real time      0.8665
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2623: real time      1.2725

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.1767756E-04  (-0.4852841E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0956986 magnetization 

  free energy =  -0.179961325291E+04  energy without entropy=  -0.179961272099E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5843: real time      0.5878
    FORCOR:  cpu time      0.1003: real time      0.1006
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.61325291 eV

  energy  without entropy=    -1799.61272099  energy(sigma->0) =    -1799.61298695
 
 d Force = 0.1122984E+00[ 0.590E-01, 0.166E+00]  d Energy = 0.1125710E+00-0.273E-03
 d Force = 0.1664098E+01[ 0.142E+01, 0.191E+01]  d Ewald  = 0.1664194E+01-0.961E-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     5.326156    1.088445
  FORCE total and by dimension   18.852415    4.851734
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.613253  see above
  kinetic energy EKIN   =        11.393816
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.219437 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1922: real time      0.1996
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135949.05 KBytes
  max/ min on nodes  :       6988.37       4325.38

    ORTHCH:  cpu time      0.2234: real time      0.2248
     LOOP+:  cpu time      8.5029: real time      8.5725


--------------------------------------- Iteration    458(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.7464: real time      2.7670
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8707: real time      2.8923

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1266315E+00  (-0.2230357E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0959509 magnetization 

  free energy =  -0.179973986679E+04  energy without entropy=  -0.179973887136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.0182: real time      1.0255
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4319: real time      1.4420

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1517941E-02  (-0.1646602E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0979898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6030
  0.6030

  free energy =  -0.179974138473E+04  energy without entropy=  -0.179974038831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.2103: real time      1.2190
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6232: real time      1.6349

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3720124E-03  (-0.3783968E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0991822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7666
  0.7666  0.7666

  free energy =  -0.179974175674E+04  energy without entropy=  -0.179974077425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      0.8493: real time      0.8557
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2084: real time      1.2172

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.8103270E-05  (-0.4699084E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0991822 magnetization 

  free energy =  -0.179974176484E+04  energy without entropy=  -0.179974078971E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5840: real time      0.5874
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.74176484 eV

  energy  without entropy=    -1799.74078971  energy(sigma->0) =    -1799.74127727
 
 d Force = 0.1282582E+00[ 0.736E-01, 0.183E+00]  d Energy = 0.1285119E+00-0.254E-03
 d Force = 0.1784050E+01[ 0.154E+01, 0.203E+01]  d Ewald  = 0.1784168E+01-0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.290618    1.077386
  FORCE total and by dimension   18.660870    4.824588
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.741765  see above
  kinetic energy EKIN   =        11.521686
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.220078 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1835: real time      0.2307
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135941.30 KBytes
  max/ min on nodes  :       6988.44       4323.84

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.4679: real time      8.5773


--------------------------------------- Iteration    459(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.8906: real time      2.9116
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0153: real time      3.0371

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.1359276E+00  (-0.2405248E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1012017 magnetization 

  free energy =  -0.179987768430E+04  energy without entropy=  -0.179987606994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0625
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2348: real time      0.2365
  RMM-DIIS:  cpu time      1.0587: real time      1.0658
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4773: real time      1.4877

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1555197E-02  (-0.1623889E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1011658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5799
  0.5799

  free energy =  -0.179987923949E+04  energy without entropy=  -0.179987761938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2342: real time      0.2358
  RMM-DIIS:  cpu time      1.2099: real time      1.2185
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6240: real time      1.6357

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3615652E-03  (-0.3641773E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1010795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6863
  0.6863  0.6863

  free energy =  -0.179987960106E+04  energy without entropy=  -0.179987800917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2340: real time      0.2356
  RMM-DIIS:  cpu time      0.8292: real time      0.8354
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1922: real time      1.2008

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.2340631E-04  (-0.4475147E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1010795 magnetization 

  free energy =  -0.179987962446E+04  energy without entropy=  -0.179987804943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5841: real time      0.5874
    FORCOR:  cpu time      0.1349: real time      0.1353
    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  =     -1799.87962446 eV

  energy  without entropy=    -1799.87804943  energy(sigma->0) =    -1799.87883695
 
 d Force = 0.1376435E+00[ 0.809E-01, 0.194E+00]  d Energy = 0.1378596E+00-0.216E-03
 d Force = 0.1869091E+01[ 0.162E+01, 0.212E+01]  d Ewald  = 0.1869217E+01-0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     5.188028    1.064859
  FORCE total and by dimension   18.443897    4.734439
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.879624  see above
  kinetic energy EKIN   =        11.658883
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.220741 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.1845: real time      0.2084
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135938.85 KBytes
  max/ min on nodes  :       6988.18       4320.56

    ORTHCH:  cpu time      0.2249: real time      0.2261
     LOOP+:  cpu time      8.6817: real time      8.7674


--------------------------------------- Iteration    460(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.8857: real time      2.9073
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0097: real time      3.0321

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1380258E+00  (-0.2051834E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1007023 magnetization 

  free energy =  -0.180001762691E+04  energy without entropy=  -0.180001538724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0875: real time      0.0881
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      1.0176: real time      1.0243
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4532: real time      1.4626

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1463835E-02  (-0.1555964E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1029029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6333
  0.6333

  free energy =  -0.180001909074E+04  energy without entropy=  -0.180001678798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.2488: real time      1.2577
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6592: real time      1.6706

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3466918E-03  (-0.3507808E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1040214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6865
  0.6865  0.6865

  free energy =  -0.180001943743E+04  energy without entropy=  -0.180001717426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.8166: real time      0.8226
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1737: real time      1.1821

 eigenvalue-minimisations  :  1144
 total energy-change (2. order) :-0.1929891E-04  (-0.4286801E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1040214 magnetization 

  free energy =  -0.180001945673E+04  energy without entropy=  -0.180001719897E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5836: real time      0.5869
    FORCOR:  cpu time      0.1028: real time      0.1034
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.01945673 eV

  energy  without entropy=    -1800.01719897  energy(sigma->0) =    -1800.01832785
 
 d Force = 0.1395603E+00[ 0.810E-01, 0.198E+00]  d Energy = 0.1398323E+00-0.272E-03
 d Force = 0.1913662E+01[ 0.166E+01, 0.217E+01]  d Ewald  = 0.1913783E+01-0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: 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     5.016709    1.052138
  FORCE total and by dimension   18.223557    4.578142
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.019457  see above
  kinetic energy EKIN   =        11.797987
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.221470 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   292.746
 mean temperature <T/S>/<1/S>  :   292.746

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1956: real time      0.2264
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135941.81 KBytes
  max/ min on nodes  :       6989.23       4321.23

    ORTHCH:  cpu time      0.2709: real time      0.2722
     LOOP+:  cpu time      8.6910: real time      8.7885


--------------------------------------- Iteration    461(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7937: real time      2.8153
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9183: real time      2.9407

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1322476E+00  (-0.2335470E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1048698 magnetization 

  free energy =  -0.180015168499E+04  energy without entropy=  -0.180014878117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0920: real time      0.0969
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      1.0199: real time      1.0272
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4597: real time      1.4741

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1704095E-02  (-0.1798551E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1056190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6657
  0.6657

  free energy =  -0.180015338908E+04  energy without entropy=  -0.180015032081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2306: real time      0.2325
  RMM-DIIS:  cpu time      1.2104: real time      1.2188
    ORTHCH:  cpu time      0.0553: real time      0.0557
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6216: real time      1.6330

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4254547E-03  (-0.4280949E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1057106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6705
  0.6705  0.6705

  free energy =  -0.180015381454E+04  energy without entropy=  -0.180015085634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.8518: real time      0.8582
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2119: real time      1.2206

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.2650393E-04  (-0.4553008E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1057106 magnetization 

  free energy =  -0.180015384104E+04  energy without entropy=  -0.180015087768E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5829: real time      0.5862
    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  =     -1800.15384104 eV

  energy  without entropy=    -1800.15087768  energy(sigma->0) =    -1800.15235936
 
 d Force = 0.1342016E+00[ 0.738E-01, 0.195E+00]  d Energy = 0.1343843E+00-0.183E-03
 d Force = 0.1915096E+01[ 0.165E+01, 0.218E+01]  d Ewald  = 0.1915193E+01-0.972E-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     4.789150    1.040551
  FORCE total and by dimension   18.022869    4.366824
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.153841  see above
  kinetic energy EKIN   =        11.931772
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.222069 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1921: real time      0.1984
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135941.06 KBytes
  max/ min on nodes  :       6991.05       4320.97

    ORTHCH:  cpu time      0.2228: real time      0.2242
     LOOP+:  cpu time      8.5600: real time      8.6336


--------------------------------------- Iteration    462(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7200: real time      2.7410
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8438: real time      2.8656

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1201744E+00  (-0.2671430E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1053900 magnetization 

  free energy =  -0.180027398889E+04  energy without entropy=  -0.180027045974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2295: real time      0.2312
  RMM-DIIS:  cpu time      1.0185: real time      1.0256
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4294: real time      1.4394

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1805235E-02  (-0.1899517E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1075263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6533
  0.6533

  free energy =  -0.180027579412E+04  energy without entropy=  -0.180027214116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.2575: real time      1.2665
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6676: real time      1.6792

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4241584E-03  (-0.4266365E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1084130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6570
  0.6570  0.6570

  free energy =  -0.180027621828E+04  energy without entropy=  -0.180027265846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0806
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      0.8529: real time      0.8590
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2293: real time      1.2388

 eigenvalue-minimisations  :  1202
 total energy-change (2. order) :-0.2928170E-04  (-0.5123245E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1084130 magnetization 

  free energy =  -0.180027624756E+04  energy without entropy=  -0.180027266505E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6043: real time      0.6077
    FORCOR:  cpu time      0.1044: real time      0.1049
    FORHAR:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.27624756 eV

  energy  without entropy=    -1800.27266505  energy(sigma->0) =    -1800.27445631
 
 d Force = 0.1222230E+00[ 0.604E-01, 0.184E+00]  d Energy = 0.1224065E+00-0.183E-03
 d Force = 0.1873931E+01[ 0.160E+01, 0.214E+01]  d Ewald  = 0.1873992E+01-0.609E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0887


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.515770    1.031188
  FORCE total and by dimension   17.860693    4.109329
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.276248  see above
  kinetic energy EKIN   =        12.053660
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.222587 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1918: real time      0.2006
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135941.43 KBytes
  max/ min on nodes  :       6991.02       4320.45

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.5509: real time      8.6230


--------------------------------------- Iteration    463(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7861: real time      2.8071
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9098: real time      2.9316

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1031692E+00  (-0.2413357E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1093916 magnetization 

  free energy =  -0.180037938752E+04  energy without entropy=  -0.180037537297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0841: real time      1.0928
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4960: real time      1.5074

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1763194E-02  (-0.1863789E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1100192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6104
  0.6104

  free energy =  -0.180038115072E+04  energy without entropy=  -0.180037692414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2299: real time      0.2316
  RMM-DIIS:  cpu time      1.2602: real time      1.2702
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6723: real time      1.6852

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4331332E-03  (-0.4407600E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1098377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6569
  0.6569  0.6569

  free energy =  -0.180038158385E+04  energy without entropy=  -0.180037750958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8383: real time      0.8443
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1954: real time      1.2037

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.2472402E-04  (-0.4957021E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1098377 magnetization 

  free energy =  -0.180038160857E+04  energy without entropy=  -0.180037746929E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5847: real time      0.5880
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.38160857 eV

  energy  without entropy=    -1800.37746929  energy(sigma->0) =    -1800.37953893
 
 d Force = 0.1052528E+00[ 0.426E-01, 0.168E+00]  d Energy = 0.1053610E+00-0.108E-03
 d Force = 0.1793441E+01[ 0.152E+01, 0.207E+01]  d Ewald  = 0.1793477E+01-0.355E-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     4.216293    1.024963
  FORCE total and by dimension   17.752872    3.819367
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.381609  see above
  kinetic energy EKIN   =        12.158687
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.222921 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1836: real time      0.2184
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135956.24 KBytes
  max/ min on nodes  :       6994.02       4324.66

    ORTHCH:  cpu time      0.2264: real time      0.2277
     LOOP+:  cpu time      8.6145: real time      8.7125


--------------------------------------- Iteration    464(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7765: real time      2.7970
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9003: real time      2.9216

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.8308880E-01  (-0.2830434E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1101561 magnetization 

  free energy =  -0.180046467265E+04  energy without entropy=  -0.180046015036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2360: real time      0.2377
  RMM-DIIS:  cpu time      2.1129: real time      2.1228
    ORTHCH:  cpu time      0.0896: real time      0.0907
       DOS:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.0822: real time      0.0825
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.5970: real time      2.6106

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1862019E-02  (-0.1997962E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1113911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5906
  0.5906

  free energy =  -0.180046653467E+04  energy without entropy=  -0.180046206520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0621
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2310: real time      0.2328
  RMM-DIIS:  cpu time      1.2200: real time      1.2290
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6323: real time      1.6454

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4422439E-03  (-0.4507419E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1122521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7257
  0.7257  0.7257

  free energy =  -0.180046697691E+04  energy without entropy=  -0.180046249936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      0.8658: real time      0.8724
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2254: real time      1.2342

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.1320351E-04  (-0.5354005E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1122521 magnetization 

  free energy =  -0.180046699012E+04  energy without entropy=  -0.180046254014E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      1.9575: real time      1.9644
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.46699012 eV

  energy  without entropy=    -1800.46254014  energy(sigma->0) =    -1800.46476513
 
 d Force = 0.8525103E-01[ 0.222E-01, 0.148E+00]  d Energy = 0.8538154E-01-0.131E-03
 d Force = 0.1678636E+01[ 0.140E+01, 0.196E+01]  d Ewald  = 0.1678629E+01 0.667E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.898085    1.022057
  FORCE total and by dimension   17.702553    3.499899
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.466990  see above
  kinetic energy EKIN   =        12.243828
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.223162 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1922: real time      0.2009
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135955.57 KBytes
  max/ min on nodes  :       6997.23       4325.54

    ORTHCH:  cpu time      0.2255: real time      0.2268
     LOOP+:  cpu time     11.0737: real time     11.1539


--------------------------------------- Iteration    465(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7333: real time      2.7542
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8569: real time      2.8788

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6248420E-01  (-0.2071343E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1131799 magnetization 

  free energy =  -0.180052946111E+04  energy without entropy=  -0.180052485331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.0191: real time      1.0267
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4306: real time      1.4409

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1617600E-02  (-0.1754612E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1139355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5699
  0.5699

  free energy =  -0.180053107871E+04  energy without entropy=  -0.180052603198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2271: real time      0.2287
  RMM-DIIS:  cpu time      1.2113: real time      1.2202
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6181: real time      1.6297

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3769874E-03  (-0.3880009E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1132314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6833
  0.6833  0.6833

  free energy =  -0.180053145570E+04  energy without entropy=  -0.180052673519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2268: real time      0.2285
  RMM-DIIS:  cpu time      0.8762: real time      0.8822
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2311: real time      1.2395

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.1515482E-04  (-0.4627906E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1132314 magnetization 

  free energy =  -0.180053147085E+04  energy without entropy=  -0.180052652392E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5865: real time      0.5900
    FORCOR:  cpu time      0.0996: real time      0.1054
    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  =     -1800.53147085 eV

  energy  without entropy=    -1800.52652392  energy(sigma->0) =    -1800.52899739
 
 d Force = 0.6433243E-01[ 0.162E-02, 0.127E+00]  d Energy = 0.6448074E-01-0.148E-03
 d Force = 0.1535616E+01[ 0.125E+01, 0.182E+01]  d Ewald  = 0.1535592E+01 0.243E-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     3.700387    1.022191
  FORCE total and by dimension   17.704875    3.164497
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.531471  see above
  kinetic energy EKIN   =        12.308155
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.223316 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1840: real time      0.2208
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135960.02 KBytes
  max/ min on nodes  :       6997.29       4327.41

    ORTHCH:  cpu time      0.2223: real time      0.2237
     LOOP+:  cpu time      8.4745: real time      8.5799


--------------------------------------- Iteration    466(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8601: real time      2.8809
       DOS:  cpu time      0.0015: real time      0.0016
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9864: real time      3.0081

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.4251532E-01  (-0.1878399E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1139579 magnetization 

  free energy =  -0.180057397102E+04  energy without entropy=  -0.180056878265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.0216: real time      1.0293
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4305: real time      1.4412

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1573927E-02  (-0.1691519E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1136380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6466
  0.6466

  free energy =  -0.180057554495E+04  energy without entropy=  -0.180057101335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.2529: real time      1.2620
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6621: real time      1.6738

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3383733E-03  (-0.3526612E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1153276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5850
  0.5850  0.5850

  free energy =  -0.180057588332E+04  energy without entropy=  -0.180057086629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0106: real time      0.0107
    EDDIAG:  cpu time      0.2267: real time      0.2282
  RMM-DIIS:  cpu time      0.8848: real time      0.8910
    ORTHCH:  cpu time      0.0847: real time      0.0850
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2679: real time      1.2764

 eigenvalue-minimisations  :  1159
 total energy-change (2. order) :-0.2154068E-04  (-0.4250161E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1153276 magnetization 

  free energy =  -0.180057590486E+04  energy without entropy=  -0.180057112144E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0499
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5836: real time      0.5870
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.57590486 eV

  energy  without entropy=    -1800.57112144  energy(sigma->0) =    -1800.57351315
 
 d Force = 0.4431898E-01[-0.178E-01, 0.106E+00]  d Energy = 0.4443401E-01-0.115E-03
 d Force = 0.1371124E+01[ 0.108E+01, 0.166E+01]  d Ewald  = 0.1371085E+01 0.392E-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     4.026428    1.024492
  FORCE total and by dimension   17.744717    3.227268
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.575905  see above
  kinetic energy EKIN   =        12.352548
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.223357 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.1924: real time      0.1995
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135952.58 KBytes
  max/ min on nodes  :       6996.33       4328.75

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.6899: real time      8.7602


--------------------------------------- Iteration    467(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      4.1959: real time      4.2207
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      4.3215: real time      4.3472

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2457298E-01  (-0.2032961E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1155356 magnetization 

  free energy =  -0.180060045630E+04  energy without entropy=  -0.180059564429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0893
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2264: real time      0.2279
  RMM-DIIS:  cpu time      1.0596: real time      1.0686
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4946: real time      1.5061

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1701814E-02  (-0.1801443E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1170113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6482
  0.6482

  free energy =  -0.180060215812E+04  energy without entropy=  -0.180059661791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0655
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      1.2223: real time      1.2354
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6303: real time      1.6520

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.3435608E-03  (-0.3673463E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1156371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5158
  0.5158  0.5158

  free energy =  -0.180060250168E+04  energy without entropy=  -0.180059762840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0700: real time      0.0704
    SETDIJ:  cpu time      0.0166: real time      0.0167
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      0.8333: real time      0.8392
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2038: real time      1.2120

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.2691588E-04  (-0.4612782E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1156371 magnetization 

  free energy =  -0.180060252859E+04  energy without entropy=  -0.180059742159E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5838: real time      0.5872
    FORCOR:  cpu time      0.1023: real time      0.1027
    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  =     -1800.60252859 eV

  energy  without entropy=    -1800.59742159  energy(sigma->0) =    -1800.59997509
 
 d Force = 0.2650709E-01[-0.346E-01, 0.876E-01]  d Energy = 0.2662373E-01-0.117E-03
 d Force = 0.1190483E+01[ 0.898E+00, 0.148E+01]  d Ewald  = 0.1190442E+01 0.405E-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     4.292477    1.028165
  FORCE total and by dimension   17.808333    3.457506
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.602529  see above
  kinetic energy EKIN   =        12.379176
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.223352 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.009
    WAVPRE:  cpu time      0.1911: real time      0.1982
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135948.23 KBytes
  max/ min on nodes  :       6996.07       4327.48

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      9.9963: real time     10.0840


--------------------------------------- Iteration    468(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7201: real time      2.7396
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8440: real time      2.8644

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.9695746E-02  (-0.2714243E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1160784 magnetization 

  free energy =  -0.180061219742E+04  energy without entropy=  -0.180060706359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      1.0194: real time      1.0264
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4308: real time      1.4405

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1900307E-02  (-0.2087279E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1163798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6466
  0.6466

  free energy =  -0.180061409773E+04  energy without entropy=  -0.180060932847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.2026: real time      1.2110
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6146: real time      1.6256

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.3950204E-03  (-0.4158570E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1177083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6063
  0.6063  0.6063

  free energy =  -0.180061449275E+04  energy without entropy=  -0.180060936894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.8656: real time      0.8717
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2250: real time      1.2334

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.2136327E-04  (-0.5561525E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1177083 magnetization 

  free energy =  -0.180061451411E+04  energy without entropy=  -0.180060959980E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5843: real time      0.5879
    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  =     -1800.61451411 eV

  energy  without entropy=    -1800.60959980  energy(sigma->0) =    -1800.61205696
 
 d Force = 0.1179280E-01[-0.482E-01, 0.718E-01]  d Energy = 0.1198552E-01-0.193E-03
 d Force = 0.9994340E+00[ 0.705E+00, 0.129E+01]  d Ewald  = 0.9993986E+00 0.355E-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     4.480652    1.031908
  FORCE total and by dimension   17.873167    3.640516
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.614514  see above
  kinetic energy EKIN   =        12.391101
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.223413 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.1843: real time      0.2208
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135959.02 KBytes
  max/ min on nodes  :       6995.38       4328.65

    ORTHCH:  cpu time      0.2251: real time      0.2265
     LOOP+:  cpu time      8.4549: real time      8.5523


--------------------------------------- Iteration    469(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7481: real time      2.7679
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8720: real time      2.8926

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1943482E-02  (-0.2926391E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1187398 magnetization 

  free energy =  -0.180061254927E+04  energy without entropy=  -0.180060750617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0862
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      1.0658: real time      1.0733
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4985: real time      1.5097

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1938602E-02  (-0.2268402E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1188004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6726
  0.6726

  free energy =  -0.180061448787E+04  energy without entropy=  -0.180060911666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2299: real time      0.2316
  RMM-DIIS:  cpu time      1.1988: real time      1.2076
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6096: real time      1.6212

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4741925E-03  (-0.4899052E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1177149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7310
  0.7310  0.7310

  free energy =  -0.180061496206E+04  energy without entropy=  -0.180060997916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8806: real time      0.8869
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2377: real time      1.2465

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.5966169E-05  (-0.6047673E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1177149 magnetization 

  free energy =  -0.180061496803E+04  energy without entropy=  -0.180060967353E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0522
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6222: real time      0.6256
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.61496803 eV

  energy  without entropy=    -1800.60967353  energy(sigma->0) =    -1800.61232078
 
 d Force = 0.3533020E-03[-0.585E-01, 0.592E-01]  d Energy = 0.4539157E-03-0.101E-03
 d Force = 0.8014369E+00[ 0.506E+00, 0.110E+01]  d Ewald  = 0.8014202E+00 0.167E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0865: real time      0.0869


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.575293    1.034896
  FORCE total and by dimension   17.924921    3.775394
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.614968  see above
  kinetic energy EKIN   =        12.391565
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.223403 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2201: real time      0.2276
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135952.51 KBytes
  max/ min on nodes  :       6998.36       4330.54

    ORTHCH:  cpu time      0.2239: real time      0.2253
     LOOP+:  cpu time      8.6399: real time      8.7088


--------------------------------------- Iteration    470(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8060: real time      2.8281
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9294: real time      2.9524

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1101448E-01  (-0.2716673E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1184213 magnetization 

  free energy =  -0.180060394758E+04  energy without entropy=  -0.180059854394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      1.0169: real time      1.0238
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4274: real time      1.4370

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2144810E-02  (-0.2393895E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1176126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6594
  0.6594

  free energy =  -0.180060609239E+04  energy without entropy=  -0.180060148821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.2151: real time      1.2240
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6255: real time      1.6371

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5313266E-03  (-0.5574581E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1196508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5351
  0.5351  0.5351

  free energy =  -0.180060662372E+04  energy without entropy=  -0.180060133140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      0.8776: real time      0.8841
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2352: real time      1.2442

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.2624203E-04  (-0.6112003E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1196508 magnetization 

  free energy =  -0.180060664996E+04  energy without entropy=  -0.180060165362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5820: real time      0.5854
    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      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.60664996 eV

  energy  without entropy=    -1800.60165362  energy(sigma->0) =    -1800.60415179
 
 d Force =-0.8454390E-02[-0.667E-01, 0.498E-01]  d Energy =-0.8318073E-02-0.136E-03
 d Force = 0.6005074E+00[ 0.304E+00, 0.897E+00]  d Ewald  = 0.6005154E+00-0.798E-05


--------------------------------------------------------------------------------------------------------


    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     4.572648    1.036510
  FORCE total and by dimension   17.952873    3.855868
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.606650  see above
  kinetic energy EKIN   =        12.383186
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.223464 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   317.198
 mean temperature <T/S>/<1/S>  :   317.198

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.002
    WAVPRE:  cpu time      0.1913: real time      0.2538
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135955.44 KBytes
  max/ min on nodes  :       6999.40       4329.77

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.5602: real time      8.6862


--------------------------------------- Iteration    471(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.9229: real time      2.9441
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0483: real time      3.0704

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1767653E-01  (-0.3104467E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1199500 magnetization 

  free energy =  -0.180058894719E+04  energy without entropy=  -0.180058394537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0627
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.0192: real time      1.0261
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4290: real time      1.4397

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2010499E-02  (-0.2265834E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1211362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6628
  0.6628

  free energy =  -0.180059095769E+04  energy without entropy=  -0.180058506292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.2080: real time      1.2164
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6180: real time      1.6291

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4498824E-03  (-0.4799364E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1188491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5337
  0.5337  0.5337

  free energy =  -0.180059140757E+04  energy without entropy=  -0.180058636987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.8631: real time      0.8693
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2185: real time      1.2270

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.2211065E-04  (-0.5771619E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1188491 magnetization 

  free energy =  -0.180059142968E+04  energy without entropy=  -0.180058601959E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5821: real time      0.5853
    FORCOR:  cpu time      0.1013: 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  =     -1800.59142968 eV

  energy  without entropy=    -1800.58601959  energy(sigma->0) =    -1800.58872464
 
 d Force =-0.1548678E-01[-0.732E-01, 0.422E-01]  d Energy =-0.1522028E-01-0.267E-03
 d Force = 0.3990021E+00[ 0.103E+00, 0.695E+00]  d Ewald  = 0.3990426E+00-0.405E-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     4.480300    1.036756
  FORCE total and by dimension   17.957143    3.880986
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.591430  see above
  kinetic energy EKIN   =        12.367737
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.223693 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.1921: real time      0.1991
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135962.51 KBytes
  max/ min on nodes  :       6997.51       4332.52

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.6554: real time      8.7244


--------------------------------------- Iteration    472(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7943: real time      2.8153
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9182: real time      2.9400

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.2341472E-01  (-0.3102357E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1200558 magnetization 

  free energy =  -0.180056799285E+04  energy without entropy=  -0.180056224947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.0199: real time      1.0271
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4296: real time      1.4395

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1958814E-02  (-0.2380363E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1190452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6889
  0.6889

  free energy =  -0.180056995166E+04  energy without entropy=  -0.180056508391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2782: real time      0.2798
  RMM-DIIS:  cpu time      1.2049: real time      1.2133
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6652: real time      1.6764

 eigenvalue-minimisations  :  1757
 total energy-change (2. order) :-0.4311668E-03  (-0.4708307E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1212647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5650
  0.5650  0.5650

  free energy =  -0.180057038283E+04  energy without entropy=  -0.180056468696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.9044: real time      0.9108
    ORTHCH:  cpu time      0.0841: real time      0.0845
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2880: real time      1.2967

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) :-0.1567525E-04  (-0.6305320E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1212647 magnetization 

  free energy =  -0.180057039850E+04  energy without entropy=  -0.180056511985E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0486: real time      0.0490
    FORLOC:  cpu time      0.0518: real time      0.0519
    FORNL :  cpu time      0.5812: real time      0.5847
    FORCOR:  cpu time      0.1024: real time      0.1027
    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  =     -1800.57039850 eV

  energy  without entropy=    -1800.56511985  energy(sigma->0) =    -1800.56775918
 
 d Force =-0.2125545E-01[-0.785E-01, 0.360E-01]  d Energy =-0.2103118E-01-0.224E-03
 d Force = 0.2011004E+00[-0.951E-01, 0.497E+00]  d Ewald  = 0.2011710E+00-0.705E-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     4.305193    1.035690
  FORCE total and by dimension   17.938671    3.852280
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.570399  see above
  kinetic energy EKIN   =        12.346490
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.223908 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1916: real time      0.1995
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135964.34 KBytes
  max/ min on nodes  :       6995.74       4332.96

    ORTHCH:  cpu time      0.2253: real time      0.2266
     LOOP+:  cpu time      8.6569: real time      8.7506


--------------------------------------- Iteration    473(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7808: real time      2.8016
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0774: real time      0.0779
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9326: real time      2.9544

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2855143E-01  (-0.2323314E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1211030 magnetization 

  free energy =  -0.180054183140E+04  energy without entropy=  -0.180053637535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2592: real time      0.2607
  RMM-DIIS:  cpu time      1.0187: real time      1.0262
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4605: real time      1.4706

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1925357E-02  (-0.2399307E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1226993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6868
  0.6868

  free energy =  -0.180054375676E+04  energy without entropy=  -0.180053730848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.3247: real time      0.3283
  RMM-DIIS:  cpu time      1.1866: real time      1.1951
    ORTHCH:  cpu time      0.0592: real time      0.0596
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6935: real time      1.7069

 eigenvalue-minimisations  :  1767
 total energy-change (2. order) :-0.4540558E-03  (-0.4952942E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1199651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5434
  0.5434  0.5434

  free energy =  -0.180054421081E+04  energy without entropy=  -0.180053880914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      0.9007: real time      0.9070
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2577: real time      1.2664

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.8726864E-05  (-0.6041856E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1199651 magnetization 

  free energy =  -0.180054421954E+04  energy without entropy=  -0.180053830258E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5823: real time      0.5856
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.54421954 eV

  energy  without entropy=    -1800.53830258  energy(sigma->0) =    -1800.54126106
 
 d Force =-0.2636171E-01[-0.835E-01, 0.308E-01]  d Energy =-0.2617897E-01-0.183E-03
 d Force = 0.9755739E-02[-0.285E+00, 0.305E+00]  d Ewald  = 0.9852277E-02-0.965E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.065100    1.033988
  FORCE total and by dimension   17.909204    3.772217
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.544220  see above
  kinetic energy EKIN   =        12.320129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.224090 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2280: real time      0.2356
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135957.23 KBytes
  max/ min on nodes  :       6996.85       4336.04

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.7229: real time      8.7952


--------------------------------------- Iteration    474(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7686: real time      2.7893
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.8941: real time      2.9157

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.3343146E-01  (-0.2437611E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1215900 magnetization 

  free energy =  -0.180051077936E+04  energy without entropy=  -0.180050431092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0806
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2855: real time      0.2871
  RMM-DIIS:  cpu time      1.0223: real time      1.0292
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5077: real time      1.5176

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2087886E-02  (-0.2581192E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1204393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6877
  0.6877

  free energy =  -0.180051286724E+04  energy without entropy=  -0.180050733988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2595: real time      0.2612
  RMM-DIIS:  cpu time      1.1938: real time      1.2032
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6343: real time      1.6466

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4487626E-03  (-0.5029493E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1229975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5346
  0.5346  0.5346

  free energy =  -0.180051331600E+04  energy without entropy=  -0.180050683639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      0.9147: real time      0.9216
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2706: real time      1.2798

 eigenvalue-minimisations  :  1295
 total energy-change (2. order) :-0.1259451E-04  (-0.6610010E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1229975 magnetization 

  free energy =  -0.180051332860E+04  energy without entropy=  -0.180050735184E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0484: real time      0.0487
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5833: real time      0.5870
    FORCOR:  cpu time      0.1009: real time      0.1014
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.51332860 eV

  energy  without entropy=    -1800.50735184  energy(sigma->0) =    -1800.51034022
 
 d Force =-0.3108837E-01[-0.880E-01, 0.258E-01]  d Energy =-0.3089094E-01-0.197E-03
 d Force =-0.1694091E+00[-0.462E+00, 0.124E+00]  d Ewald  =-0.1692898E+00-0.119E-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     3.782973    1.032320
  FORCE total and by dimension   17.880309    3.647495
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.513329  see above
  kinetic energy EKIN   =        12.289057
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.224272 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.1910: real time      0.1982
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135954.16 KBytes
  max/ min on nodes  :       6996.82       4338.09

    ORTHCH:  cpu time      0.2227: real time      0.2242
     LOOP+:  cpu time      8.6556: real time      8.7430


--------------------------------------- Iteration    475(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8261: real time      2.8467
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9512: real time      2.9728

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.3738550E-01  (-0.2540669E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1235657 magnetization 

  free energy =  -0.180047593050E+04  energy without entropy=  -0.180046958867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.0200: real time      1.0271
    ORTHCH:  cpu time      0.0553: real time      0.0555
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4346: real time      1.4444

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1880277E-02  (-0.2465644E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1249457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7074
  0.7074

  free energy =  -0.180047781078E+04  energy without entropy=  -0.180047039588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.1753: real time      1.1841
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5840: real time      1.5955

 eigenvalue-minimisations  :  1739
 total energy-change (2. order) :-0.4100349E-03  (-0.4613191E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1214151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5369
  0.5369  0.5369

  free energy =  -0.180047822081E+04  energy without entropy=  -0.180047208586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.9146: real time      0.9213
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2723: real time      1.2813

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.1903369E-05  (-0.6241623E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1214151 magnetization 

  free energy =  -0.180047822272E+04  energy without entropy=  -0.180047138550E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5843: real time      0.5877
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.47822272 eV

  energy  without entropy=    -1800.47138550  energy(sigma->0) =    -1800.47480411
 
 d Force =-0.3527373E-01[-0.920E-01, 0.214E-01]  d Energy =-0.3510588E-01-0.168E-03
 d Force =-0.3323692E+00[-0.622E+00,-0.428E-01]  d Ewald  =-0.3322393E+00-0.130E-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     3.561291    1.031182
  FORCE total and by dimension   17.860594    3.483494
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.478223  see above
  kinetic energy EKIN   =        12.253827
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.224395 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.2188: real time      0.2261
    FEWALD:  cpu time      0.0109: real time      0.0109

 real space projection operators:
  total allocation   :     135953.20 KBytes
  max/ min on nodes  :       6994.91       4337.12

    ORTHCH:  cpu time      0.2253: real time      0.2266
     LOOP+:  cpu time      8.6187: real time      8.6880


--------------------------------------- Iteration    476(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0733: real time      0.0739
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8285: real time      2.8491
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9657: real time      2.9872

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4061919E-01  (-0.2447047E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1237017 magnetization 

  free energy =  -0.180043760162E+04  energy without entropy=  -0.180043003784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0823: real time      0.0836
    SETDIJ:  cpu time      0.0105: real time      0.0106
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.0208: real time      1.0278
    ORTHCH:  cpu time      0.0571: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4516: real time      1.4620

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1885008E-02  (-0.2628007E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1224695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7190
  0.7190

  free energy =  -0.180043948663E+04  energy without entropy=  -0.180043290020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.1604: real time      1.1686
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5692: real time      1.5799

 eigenvalue-minimisations  :  1721
 total energy-change (2. order) :-0.4175135E-03  (-0.4789456E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1256458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5434
  0.5434  0.5434

  free energy =  -0.180043990414E+04  energy without entropy=  -0.180043213655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2266: real time      0.2281
  RMM-DIIS:  cpu time      0.9534: real time      0.9632
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3083: real time      1.3205

 eigenvalue-minimisations  :  1315
 total energy-change (2. order) :-0.3613350E-05  (-0.6901800E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1256458 magnetization 

  free energy =  -0.180043990776E+04  energy without entropy=  -0.180043288717E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5818: real time      0.5849
    FORCOR:  cpu time      0.1038: real time      0.1042
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.43990776 eV

  energy  without entropy=    -1800.43288717  energy(sigma->0) =    -1800.43639746
 
 d Force =-0.3844739E-01[-0.947E-01, 0.178E-01]  d Energy =-0.3831496E-01-0.132E-03
 d Force =-0.4729505E+00[-0.758E+00,-0.188E+00]  d Ewald  =-0.4728181E+00-0.132E-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     3.356290    1.030907
  FORCE total and by dimension   17.855833    3.287008
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.439908  see above
  kinetic energy EKIN   =        12.215463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.224444 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1920: real time      0.2278
    FEWALD:  cpu time      0.0324: real time      0.0325

 real space projection operators:
  total allocation   :     135955.55 KBytes
  max/ min on nodes  :       6997.02       4339.79

    ORTHCH:  cpu time      0.2665: real time      0.2680
     LOOP+:  cpu time      8.7080: real time      8.8091


--------------------------------------- Iteration    477(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8272: real time      2.8476
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9517: real time      2.9731

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.4238803E-01  (-0.2667027E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1252526 magnetization 

  free energy =  -0.180039751611E+04  energy without entropy=  -0.180039002810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0210: real time      1.0284
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4314: real time      1.4416

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1983770E-02  (-0.2799112E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1279136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7180
  0.7180

  free energy =  -0.180039949988E+04  energy without entropy=  -0.180039055796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.1891: real time      1.1977
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5991: real time      1.6103

 eigenvalue-minimisations  :  1759
 total energy-change (2. order) :-0.5101992E-03  (-0.5646728E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1227554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4983
  0.4983  0.4983

  free energy =  -0.180040001008E+04  energy without entropy=  -0.180039303706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.9298: real time      0.9363
    ORTHCH:  cpu time      0.0597: real time      0.0600
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2893: real time      1.2982

 eigenvalue-minimisations  :  1316
 total energy-change (2. order) : 0.1774236E-04  (-0.7088053E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1227554 magnetization 

  free energy =  -0.180039999234E+04  energy without entropy=  -0.180039191412E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5851: real time      0.5885
    FORCOR:  cpu time      0.1003: real time      0.1006
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.39999234 eV

  energy  without entropy=    -1800.39191412  energy(sigma->0) =    -1800.39595323
 
 d Force =-0.3999435E-01[-0.957E-01, 0.157E-01]  d Energy =-0.3991542E-01-0.789E-04
 d Force =-0.5875650E+00[-0.867E+00,-0.308E+00]  d Ewald  =-0.5874342E+00-0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.155926    1.031540
  FORCE total and by dimension   17.866805    3.066335
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.399992  see above
  kinetic energy EKIN   =        12.175584
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.03 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.224408 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1894: real time      0.1970
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135948.05 KBytes
  max/ min on nodes  :       6996.60       4339.59

    ORTHCH:  cpu time      0.2713: real time      0.2732
     LOOP+:  cpu time      8.6606: real time      8.7307


--------------------------------------- Iteration    478(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      3.4015: real time      3.4234
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.5268: real time      3.5496

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4175655E-01  (-0.3396368E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1267032 magnetization 

  free energy =  -0.180035825354E+04  energy without entropy=  -0.180034916236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0618
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.0206: real time      1.0277
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4289: real time      1.4401

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2192210E-02  (-0.3006892E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1244437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7183
  0.7183

  free energy =  -0.180036044575E+04  energy without entropy=  -0.180035275837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      1.1587: real time      1.1671
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5708: real time      1.5820

 eigenvalue-minimisations  :  1721
 total energy-change (2. order) :-0.4922785E-03  (-0.5511451E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1295161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4830
  0.4830  0.4830

  free energy =  -0.180036093802E+04  energy without entropy=  -0.180035133777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      0.9496: real time      0.9566
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.3060: real time      1.3154

 eigenvalue-minimisations  :  1375
 total energy-change (2. order) :-0.3082670E-05  (-0.8167316E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1295161 magnetization 

  free energy =  -0.180036094111E+04  energy without entropy=  -0.180035252793E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5847: real time      0.5882
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.36094111 eV

  energy  without entropy=    -1800.35252793  energy(sigma->0) =    -1800.35673452
 
 d Force =-0.3922386E-01[-0.941E-01, 0.156E-01]  d Energy =-0.3905123E-01-0.173E-03
 d Force =-0.6717989E+00[-0.945E+00,-0.399E+00]  d Ewald  =-0.6716730E+00-0.126E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.007018    1.032951
  FORCE total and by dimension   17.891237    2.827468
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.360941  see above
  kinetic energy EKIN   =        12.136502
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.224439 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1896: real time      0.8365
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135944.88 KBytes
  max/ min on nodes  :       6996.81       4342.06

    ORTHCH:  cpu time      0.2239: real time      0.2255
     LOOP+:  cpu time      9.1773: real time      9.8895


--------------------------------------- Iteration    479(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8110: real time      2.8319
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9340: real time      2.9558

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3807557E-01  (-0.3236597E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1284950 magnetization 

  free energy =  -0.180032286246E+04  energy without entropy=  -0.180031399109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2303
  RMM-DIIS:  cpu time      1.0213: real time      1.0303
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4305: real time      1.4426

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2216926E-02  (-0.3095394E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1319295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7051
  0.7051

  free energy =  -0.180032507938E+04  energy without entropy=  -0.180031434515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2282: real time      0.2300
  RMM-DIIS:  cpu time      1.2124: real time      1.2216
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0508: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6216: real time      1.6339

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) :-0.5444764E-03  (-0.5921764E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1245223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4742
  0.5350  0.4134

  free energy =  -0.180032562386E+04  energy without entropy=  -0.180031765543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0719: real time      0.0733
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      0.9835: real time      0.9906
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.3510: real time      1.3614

 eigenvalue-minimisations  :  1389
 total energy-change (2. order) : 0.3582885E-04  (-0.8205920E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1245223 magnetization 

  free energy =  -0.180032558803E+04  energy without entropy=  -0.180031605068E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5830: real time      0.5864
    FORCOR:  cpu time      0.1011: real time      0.1015
    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  =     -1800.32558803 eV

  energy  without entropy=    -1800.31605068  energy(sigma->0) =    -1800.32081935
 
 d Force =-0.3546175E-01[-0.893E-01, 0.184E-01]  d Energy =-0.3535308E-01-0.109E-03
 d Force =-0.7249036E+00[-0.991E+00,-0.459E+00]  d Ewald  =-0.7247799E+00-0.124E-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     3.071370    1.034721
  FORCE total and by dimension   17.921892    2.982386
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.325588  see above
  kinetic energy EKIN   =        12.101187
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.224401 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1891: real time      0.1981
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135946.39 KBytes
  max/ min on nodes  :       6998.19       4343.12

    ORTHCH:  cpu time      0.2228: real time      0.2242
     LOOP+:  cpu time      8.6785: real time      8.7534


--------------------------------------- Iteration    480(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8697: real time      2.8931
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0526: real time      0.0531
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9957: real time      3.0202

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3127488E-01  (-0.3459434E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1307229 magnetization 

  free energy =  -0.180029434898E+04  energy without entropy=  -0.180028356402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2328: real time      0.2345
  RMM-DIIS:  cpu time      1.0170: real time      1.0239
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4310: real time      1.4407

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2118575E-02  (-0.3099935E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1271837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7216
  0.7216

  free energy =  -0.180029646755E+04  energy without entropy=  -0.180028746685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.1485: real time      1.1565
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0053: real time      0.0053
    CHARGE:  cpu time      0.0664: real time      0.0667
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5780: real time      1.5886

 eigenvalue-minimisations  :  1703
 total energy-change (2. order) :-0.5160966E-03  (-0.5707555E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1343857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4718
  0.5994  0.3441

  free energy =  -0.180029698365E+04  energy without entropy=  -0.180028523313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0703: real time      0.0710
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0099: real time      1.0170
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.3777: real time      1.3872

 eigenvalue-minimisations  :  1430
 total energy-change (2. order) : 0.2009134E-04  (-0.8989734E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1343857 magnetization 

  free energy =  -0.180029696356E+04  energy without entropy=  -0.180028698268E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5832: real time      0.5864
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0496: real time      0.0529
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.29696356 eV

  energy  without entropy=    -1800.28698268  energy(sigma->0) =    -1800.29197312
 
 d Force =-0.2869688E-01[-0.817E-01, 0.243E-01]  d Energy =-0.2862447E-01-0.724E-04
 d Force =-0.7464223E+00[-0.101E+01,-0.488E+00]  d Ewald  =-0.7463012E+00-0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.173595    1.036553
  FORCE total and by dimension   17.953622    3.108409
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.296964  see above
  kinetic energy EKIN   =        12.072630
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.224334 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   316.383
 mean temperature <T/S>/<1/S>  :   316.383

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.000
    WAVPRE:  cpu time      0.1930: real time      0.2359
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135953.23 KBytes
  max/ min on nodes  :       6999.20       4345.85

    ORTHCH:  cpu time      0.2224: real time      0.2236
     LOOP+:  cpu time      8.7242: real time      8.8344


--------------------------------------- Iteration    481(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8939: real time      2.9171
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0190: real time      3.0431

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2153263E-01  (-0.3094830E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1313706 magnetization 

  free energy =  -0.180027545102E+04  energy without entropy=  -0.180026507160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0823: real time      0.0828
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0193: real time      1.0266
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4513: real time      1.4612

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1991810E-02  (-0.3108869E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1361708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7051
  0.7051

  free energy =  -0.180027744283E+04  energy without entropy=  -0.180026470740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.1596: real time      1.1677
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5705: real time      1.5815

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) :-0.5868169E-03  (-0.6186356E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1257209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4741
  0.6173  0.3310

  free energy =  -0.180027802965E+04  energy without entropy=  -0.180026917790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0630
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      1.0023: real time      1.0097
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3595: real time      1.3731

 eigenvalue-minimisations  :  1449
 total energy-change (2. order) : 0.9564008E-04  (-0.9304150E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1257209 magnetization 

  free energy =  -0.180027793401E+04  energy without entropy=  -0.180026682415E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5844: real time      0.5876
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.27793401 eV

  energy  without entropy=    -1800.26682415  energy(sigma->0) =    -1800.27237908
 
 d Force =-0.1909761E-01[-0.713E-01, 0.331E-01]  d Energy =-0.1902955E-01-0.681E-04
 d Force =-0.7398879E+00[-0.992E+00,-0.487E+00]  d Ewald  =-0.7397689E+00-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.237033    1.037881
  FORCE total and by dimension   17.976621    3.189133
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.277934  see above
  kinetic energy EKIN   =        12.053637
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.224297 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1920: real time      0.2003
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135954.15 KBytes
  max/ min on nodes  :       7000.00       4344.77

    ORTHCH:  cpu time      0.2256: real time      0.2269
     LOOP+:  cpu time      8.7471: real time      8.8240


--------------------------------------- Iteration    482(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7275: real time      2.7468
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8534: real time      2.8735

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1002196E-01  (-0.3672394E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1340223 magnetization 

  free energy =  -0.180026800768E+04  energy without entropy=  -0.180025528366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.0212: real time      1.0292
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4307: real time      1.4413

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2312693E-02  (-0.3439965E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1280890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6971
  0.6971

  free energy =  -0.180027032038E+04  energy without entropy=  -0.180026040772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2271: real time      0.2287
  RMM-DIIS:  cpu time      1.1597: real time      1.1700
    ORTHCH:  cpu time      0.0825: real time      0.0828
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0746: real time      0.0769
    MIXING:  cpu time      0.0010: real time      0.0252
    --------------------------------------------
      LOOP:  cpu time      1.6180: real time      1.6572

 eigenvalue-minimisations  :  1714
 total energy-change (2. order) :-0.6661890E-03  (-0.7013456E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1405394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4644
  0.6482  0.2805

  free energy =  -0.180027098657E+04  energy without entropy=  -0.180025645596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2406: real time      0.2420
  RMM-DIIS:  cpu time      1.0397: real time      1.0469
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4588: real time      1.4686

 eigenvalue-minimisations  :  1501
 total energy-change (2. order) : 0.1066237E-03  (-0.1071101E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1327049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6001
  0.7673  0.7673  0.2656

  free energy =  -0.180027087994E+04  energy without entropy=  -0.180025930925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2266: real time      0.2282
  RMM-DIIS:  cpu time      0.8440: real time      0.8499
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1977: real time      1.2060

 eigenvalue-minimisations  :  1131
 total energy-change (2. order) : 0.7900469E-04  (-0.4204287E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1327049 magnetization 

  free energy =  -0.180027080094E+04  energy without entropy=  -0.180025905666E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6532: real time      0.6684
    FORCOR:  cpu time      0.1413: real time      0.1418
    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  =     -1800.27080094 eV

  energy  without entropy=    -1800.25905666  energy(sigma->0) =    -1800.26492880
 
 d Force =-0.7090314E-02[-0.585E-01, 0.443E-01]  d Energy =-0.7133067E-02 0.428E-04
 d Force =-0.7086331E+00[-0.956E+00,-0.462E+00]  d Ewald  =-0.7085206E+00-0.112E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.257759    1.038266
  FORCE total and by dimension   17.983299    3.220647
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.270801  see above
  kinetic energy EKIN   =        12.046605
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.224195 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1899: real time      0.1989
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135958.11 KBytes
  max/ min on nodes  :       7001.34       4344.77

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time     10.0114: real time     10.1314


--------------------------------------- Iteration    483(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8155: real time      2.8356
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0953: real time      0.0957
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9848: real time      3.0059

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.3932645E-02  (-0.2998930E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1333108 magnetization 

  free energy =  -0.180027481259E+04  energy without entropy=  -0.180026289780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1018: real time      0.1024
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2875: real time      0.2899
  RMM-DIIS:  cpu time      1.0195: real time      1.0279
    ORTHCH:  cpu time      0.0856: real time      0.0860
       DOS:  cpu time      0.0069: real time      0.0069
    CHARGE:  cpu time      0.0826: real time      0.0830
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5963: real time      1.6086

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2020331E-02  (-0.2775067E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1408094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  0.6423

  free energy =  -0.180027683292E+04  energy without entropy=  -0.180026179499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0690: real time      0.0695
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2407: real time      0.2422
  RMM-DIIS:  cpu time      1.2009: real time      1.2093
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6321: real time      1.6431

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6455853E-03  (-0.6498246E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1269915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4580
  0.6290  0.2870

  free energy =  -0.180027747850E+04  energy without entropy=  -0.180026746160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.9590: real time      0.9660
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3695: real time      1.3790

 eigenvalue-minimisations  :  1354
 total energy-change (2. order) : 0.1686157E-03  (-0.7777919E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1337970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6241
  0.7931  0.7931  0.2860

  free energy =  -0.180027730989E+04  energy without entropy=  -0.180026456170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      0.7887: real time      0.8012
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1459: real time      1.1607

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) : 0.5434667E-04  (-0.4156090E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.1337970 magnetization 

  free energy =  -0.180027725554E+04  energy without entropy=  -0.180026430815E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5831: real time      0.5866
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.27725554 eV

  energy  without entropy=    -1800.26430815  energy(sigma->0) =    -1800.27078185
 
 d Force = 0.6445988E-02[-0.447E-01, 0.575E-01]  d Energy = 0.6454604E-02-0.862E-05
 d Force =-0.6602498E+00[-0.903E+00,-0.417E+00]  d Ewald  =-0.6601439E+00-0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0913


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.237255    1.037448
  FORCE total and by dimension   17.969129    3.203805
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.277256  see above
  kinetic energy EKIN   =        12.053051
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.224204 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1864: real time      0.2160
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135951.11 KBytes
  max/ min on nodes  :       7000.09       4344.55

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time     10.0705: real time     10.1923


--------------------------------------- Iteration    484(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8442: real time      2.8654
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9702: real time      2.9923

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.1800494E-01  (-0.3902241E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1373002 magnetization 

  free energy =  -0.180029531482E+04  energy without entropy=  -0.180028072700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2575: real time      0.2668
  RMM-DIIS:  cpu time      1.0271: real time      1.0344
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4647: real time      1.4824

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1915707E-02  (-0.2148445E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1292241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5511
  0.5511

  free energy =  -0.180029723053E+04  energy without entropy=  -0.180028602897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      1.2047: real time      1.2134
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6142: real time      1.6257

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4381820E-03  (-0.5080422E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1414305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4380
  0.6102  0.2657

  free energy =  -0.180029766871E+04  energy without entropy=  -0.180028202527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      0.8529: real time      0.8591
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2077: real time      1.2163

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) : 0.6743942E-04  (-0.5730206E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1414305 magnetization 

  free energy =  -0.180029760127E+04  energy without entropy=  -0.180028417977E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0497
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5839: real time      0.5873
    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  =     -1800.29760127 eV

  energy  without entropy=    -1800.28417977  energy(sigma->0) =    -1800.29089052
 
 d Force = 0.2027722E-01[-0.309E-01, 0.714E-01]  d Energy = 0.2034573E-01-0.685E-04
 d Force =-0.6008491E+00[-0.841E+00,-0.361E+00]  d Ewald  =-0.6007394E+00-0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.176558    1.035451
  FORCE total and by dimension   17.934543    3.138726
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.297601  see above
  kinetic energy EKIN   =        12.073270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.224331 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1908: real time      0.1986
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135954.12 KBytes
  max/ min on nodes  :       7000.58       4343.39

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.5984: real time      8.6776


--------------------------------------- Iteration    485(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8256: real time      2.8470
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9494: real time      2.9716

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.3143406E-01  (-0.2673366E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1346486 magnetization 

  free energy =  -0.180032910277E+04  energy without entropy=  -0.180031518714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0615
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0185: real time      1.0259
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4300: real time      1.4401

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1743830E-02  (-0.1899664E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1433599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4662
  0.4662

  free energy =  -0.180033084660E+04  energy without entropy=  -0.180031377630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2269: real time      0.2284
  RMM-DIIS:  cpu time      1.2007: real time      1.2096
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6083: real time      1.6198

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3684035E-03  (-0.4372039E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1318808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3787
  0.5007  0.2567

  free energy =  -0.180033121501E+04  energy without entropy=  -0.180031821193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      0.8918: real time      0.8982
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2486: real time      1.2575

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) : 0.5147689E-04  (-0.5171647E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1318808 magnetization 

  free energy =  -0.180033116353E+04  energy without entropy=  -0.180031645985E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5832: real time      0.5866
    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  =     -1800.33116353 eV

  energy  without entropy=    -1800.31645985  energy(sigma->0) =    -1800.32381169
 
 d Force = 0.3341234E-01[-0.179E-01, 0.847E-01]  d Energy = 0.3356225E-01-0.150E-03
 d Force =-0.5392967E+00[-0.778E+00,-0.300E+00]  d Ewald  =-0.5391945E+00-0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: real time      0.0812


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.080598    1.031992
  FORCE total and by dimension   17.874623    3.044678
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.331164  see above
  kinetic energy EKIN   =        12.106559
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.224604 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.995
    WAVPRE:  cpu time      0.1825: real time      0.2106
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135955.80 KBytes
  max/ min on nodes  :       7001.80       4344.66

    ORTHCH:  cpu time      0.2237: real time      0.2252
     LOOP+:  cpu time      8.5692: real time      8.6671


--------------------------------------- Iteration    486(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8634: real time      2.8851
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9868: real time      3.0094

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.4276086E-01  (-0.2345235E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1385710 magnetization 

  free energy =  -0.180037397586E+04  energy without entropy=  -0.180035733519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0620
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.0209: real time      1.0284
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4329: real time      1.4441

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1978812E-02  (-0.2240082E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1310232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5185
  0.5185

  free energy =  -0.180037595467E+04  energy without entropy=  -0.180036254863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2286: real time      0.2303
  RMM-DIIS:  cpu time      1.2250: real time      1.2338
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6355: real time      1.6473

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4605949E-03  (-0.5377836E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1441955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3796
  0.5239  0.2354

  free energy =  -0.180037641527E+04  energy without entropy=  -0.180035860630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      0.9201: real time      0.9289
    ORTHCH:  cpu time      0.0613: real time      0.0617
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2808: real time      1.2921

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.8327894E-04  (-0.6004269E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1441955 magnetization 

  free energy =  -0.180037633199E+04  energy without entropy=  -0.180036076691E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6037: real time      0.6093
    FORCOR:  cpu time      0.1004: real time      0.1007
    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  =     -1800.37633199 eV

  energy  without entropy=    -1800.36076691  energy(sigma->0) =    -1800.36854945
 
 d Force = 0.4502783E-01[-0.664E-02, 0.967E-01]  d Energy = 0.4516846E-01-0.141E-03
 d Force =-0.4818121E+00[-0.721E+00,-0.242E+00]  d Ewald  =-0.4817155E+00-0.966E-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     3.105302    1.027438
  FORCE total and by dimension   17.795753    3.076425
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.376332  see above
  kinetic energy EKIN   =        12.151416
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.224916 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1915: real time      0.1985
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135953.20 KBytes
  max/ min on nodes  :       7004.92       4342.80

    ORTHCH:  cpu time      0.2225: real time      0.2237
     LOOP+:  cpu time      8.6990: real time      8.7757


--------------------------------------- Iteration    487(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.8579: real time      2.8782
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9812: real time      3.0024

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.5173222E-01  (-0.3024318E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1362865 magnetization 

  free energy =  -0.180042814749E+04  energy without entropy=  -0.180041205009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0197: real time      1.0268
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4327: real time      1.4425

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1994275E-02  (-0.2554957E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1444015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6057
  0.6057

  free energy =  -0.180043014176E+04  energy without entropy=  -0.180041122198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.2212: real time      1.2296
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6311: real time      1.6421

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.5946743E-03  (-0.5783073E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1295493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4287
  0.6072  0.2503

  free energy =  -0.180043073644E+04  energy without entropy=  -0.180041683412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      0.9593: real time      0.9673
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3704: real time      1.3810

 eigenvalue-minimisations  :  1335
 total energy-change (2. order) : 0.1563732E-03  (-0.7664432E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1377980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6095
  0.7906  0.7906  0.2474

  free energy =  -0.180043058006E+04  energy without entropy=  -0.180041374063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2461: real time      0.2476
  RMM-DIIS:  cpu time      0.7636: real time      0.7744
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1376: real time      1.1509

 eigenvalue-minimisations  :  1077
 total energy-change (2. order) : 0.4754896E-04  (-0.3856843E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1377980 magnetization 

  free energy =  -0.180043053251E+04  energy without entropy=  -0.180041351838E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0488: real time      0.0490
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5829: real time      0.5861
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.43053251 eV

  energy  without entropy=    -1800.41351838  energy(sigma->0) =    -1800.42202545
 
 d Force = 0.5417183E-01[ 0.174E-02, 0.107E+00]  d Energy = 0.5420053E-01-0.287E-04
 d Force =-0.4367294E+00[-0.678E+00,-0.195E+00]  d Ewald  =-0.4366397E+00-0.896E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: 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     3.104518    1.021979
  FORCE total and by dimension   17.701194    3.072753
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.430533  see above
  kinetic energy EKIN   =        12.205375
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.225157 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1836: real time      0.2211
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135941.11 KBytes
  max/ min on nodes  :       7004.97       4340.20

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      9.9077: real time     10.0308


--------------------------------------- Iteration    488(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7865: real time      2.8062
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9097: real time      2.9303

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.5775177E-01  (-0.2615619E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1391720 magnetization 

  free energy =  -0.180048833183E+04  energy without entropy=  -0.180046972131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0636
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2344: real time      0.2360
  RMM-DIIS:  cpu time      1.0258: real time      1.0327
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4413: real time      1.4551

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1792448E-02  (-0.2249051E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1346824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6648
  0.6648

  free energy =  -0.180049012428E+04  energy without entropy=  -0.180047356282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2334: real time      0.2350
  RMM-DIIS:  cpu time      1.2110: real time      1.2190
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6252: real time      1.6359

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5564847E-03  (-0.5423628E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1476230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4371
  0.6482  0.2260

  free energy =  -0.180049068077E+04  energy without entropy=  -0.180047004405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2353: real time      0.2367
  RMM-DIIS:  cpu time      0.8564: real time      0.8625
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2746: real time      1.2833

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) : 0.1137071E-03  (-0.5928190E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1388295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4602
  0.5810  0.5810  0.2187

  free energy =  -0.180049056706E+04  energy without entropy=  -0.180047279250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2327: real time      0.2341
  RMM-DIIS:  cpu time      0.6767: real time      0.6817
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0374: real time      1.0446

 eigenvalue-minimisations  :   937
 total energy-change (2. order) : 0.2448756E-04  (-0.1728982E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1388295 magnetization 

  free energy =  -0.180049054257E+04  energy without entropy=  -0.180047263173E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5874: real time      0.5906
    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  =     -1800.49054257 eV

  energy  without entropy=    -1800.47263173  energy(sigma->0) =    -1800.48158715
 
 d Force = 0.5996638E-01[ 0.665E-02, 0.113E+00]  d Energy = 0.6001006E-01-0.437E-04
 d Force =-0.4085078E+00[-0.653E+00,-0.164E+00]  d Ewald  =-0.4084279E+00-0.798E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0907


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.061929    1.015880
  FORCE total and by dimension   17.595562    3.026414
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.490543  see above
  kinetic energy EKIN   =        12.265110
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.35 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.225433 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.2224: real time      0.2674
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135940.55 KBytes
  max/ min on nodes  :       7006.18       4340.87

    ORTHCH:  cpu time      0.2363: real time      0.2378
     LOOP+:  cpu time      9.6818: real time      9.8102


--------------------------------------- Iteration    489(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8897: real time      2.9110
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0122: real time      3.0345

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.5983027E-01  (-0.2966606E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1372903 magnetization 

  free energy =  -0.180055039733E+04  energy without entropy=  -0.180053191225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2276: real time      0.2293
  RMM-DIIS:  cpu time      1.0198: real time      1.0273
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4290: real time      1.4393

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1759219E-02  (-0.1988034E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1449739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5696
  0.5696

  free energy =  -0.180055215655E+04  energy without entropy=  -0.180053116759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.2073: real time      1.2162
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0513: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6159: real time      1.6289

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4904704E-03  (-0.4734933E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1312450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4185
  0.6125  0.2246

  free energy =  -0.180055264702E+04  energy without entropy=  -0.180053611214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.8569: real time      0.8640
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2695: real time      1.2794

 eigenvalue-minimisations  :  1162
 total energy-change (2. order) : 0.1118729E-03  (-0.5272081E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1388407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5348
  0.6895  0.6895  0.2252

  free energy =  -0.180055253515E+04  energy without entropy=  -0.180053341837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0923
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2261: real time      0.2276
  RMM-DIIS:  cpu time      0.7132: real time      0.7185
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0113: real time      0.0114
    --------------------------------------------
      LOOP:  cpu time      1.1089: real time      1.1167

 eigenvalue-minimisations  :   945
 total energy-change (2. order) : 0.2062253E-04  (-0.1951040E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1388407 magnetization 

  free energy =  -0.180055251453E+04  energy without entropy=  -0.180053334469E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0901: real time      0.0905
    FORLOC:  cpu time      0.0394: real time      0.0395
    FORNL :  cpu time      0.5852: real time      0.5885
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1800.55251453 eV

  energy  without entropy=    -1800.53334469  energy(sigma->0) =    -1800.54292961
 
 d Force = 0.6193396E-01[ 0.752E-02, 0.116E+00]  d Energy = 0.6197196E-01-0.380E-04
 d Force =-0.4023107E+00[-0.651E+00,-0.154E+00]  d Ewald  =-0.4022437E+00-0.670E-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     2.979539    1.009505
  FORCE total and by dimension   17.485132    2.938701
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.552515  see above
  kinetic energy EKIN   =        12.326809
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.225706 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1895: real time      0.1984
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135951.03 KBytes
  max/ min on nodes  :       7009.24       4340.52

    ORTHCH:  cpu time      0.2245: real time      0.2262
     LOOP+:  cpu time      9.8211: real time      9.9176


--------------------------------------- Iteration    490(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8205: real time      2.8413
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9437: real time      2.9654

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.5812588E-01  (-0.2671051E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1391867 magnetization 

  free energy =  -0.180061066103E+04  energy without entropy=  -0.180058997505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.0210: real time      1.0285
    ORTHCH:  cpu time      0.0585: real time      0.0590
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4344: real time      1.4447

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1793838E-02  (-0.2023599E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1347073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5850
  0.5850

  free energy =  -0.180061245487E+04  energy without entropy=  -0.180059369527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.2130: real time      1.2249
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6215: real time      1.6359

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5194953E-03  (-0.5156423E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1470394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3872
  0.5680  0.2065

  free energy =  -0.180061297436E+04  energy without entropy=  -0.180059054542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      0.8116: real time      0.8175
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1709: real time      1.1793

 eigenvalue-minimisations  :  1153
 total energy-change (2. order) : 0.7688055E-04  (-0.5133989E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1470394 magnetization 

  free energy =  -0.180061289748E+04  energy without entropy=  -0.180059291022E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.7087: real time      0.7131
    FORCOR:  cpu time      0.1015: real time      0.1018
    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  =     -1800.61289748 eV

  energy  without entropy=    -1800.59291022  energy(sigma->0) =    -1800.60290385
 
 d Force = 0.6013235E-01[ 0.492E-02, 0.115E+00]  d Energy = 0.6038295E-01-0.251E-03
 d Force =-0.4197725E+00[-0.672E+00,-0.167E+00]  d Ewald  =-0.4197168E+00-0.557E-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     2.872918    1.003443
  FORCE total and by dimension   17.380147    2.818720
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.612897  see above
  kinetic energy EKIN   =        12.386721
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.226177 eV

  maximum distance moved by ions :      0.19E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   314.804
 mean temperature <T/S>/<1/S>  :   314.804

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1915: real time      0.2551
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135936.52 KBytes
  max/ min on nodes  :       7011.54       4340.69

    ORTHCH:  cpu time      0.2230: real time      0.2244
     LOOP+:  cpu time      8.6402: real time      8.7961


--------------------------------------- Iteration    491(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.9872: real time      3.0181
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1132: real time      3.1450

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5284329E-01  (-0.4069190E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1379853 magnetization 

  free energy =  -0.180066581765E+04  energy without entropy=  -0.180064511950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0631
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0195: real time      1.0270
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4316: real time      1.4430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1783330E-02  (-0.2374751E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1418044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6966
  0.6966

  free energy =  -0.180066760098E+04  energy without entropy=  -0.180064567999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2280: real time      0.2298
  RMM-DIIS:  cpu time      1.1869: real time      1.1980
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5969: real time      1.6110

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.5423467E-03  (-0.5300004E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1324342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4595
  0.6327  0.2862

  free energy =  -0.180066814333E+04  energy without entropy=  -0.180064906966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8940: real time      0.9007
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2515: real time      1.2605

 eigenvalue-minimisations  :  1279
 total energy-change (2. order) : 0.4926720E-04  (-0.6715587E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1324342 magnetization 

  free energy =  -0.180066809406E+04  energy without entropy=  -0.180064641043E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5827: real time      0.5864
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.66809406 eV

  energy  without entropy=    -1800.64641043  energy(sigma->0) =    -1800.65725225
 
 d Force = 0.5507759E-01[-0.820E-03, 0.111E+00]  d Energy = 0.5519658E-01-0.119E-03
 d Force =-0.4628329E+00[-0.720E+00,-0.206E+00]  d Ewald  =-0.4627983E+00-0.346E-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     2.948450    0.997947
  FORCE total and by dimension   17.284942    2.661902
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.668094  see above
  kinetic energy EKIN   =        12.441607
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.226487 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1920: real time      0.1991
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135935.30 KBytes
  max/ min on nodes  :       7015.77       4337.74

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.7353: real time      8.8213


--------------------------------------- Iteration    492(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0619
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8101: real time      2.8311
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9356: real time      2.9575

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4537983E-01  (-0.2899499E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1357126 magnetization 

  free energy =  -0.180071352316E+04  energy without entropy=  -0.180069203507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2315: real time      0.2332
  RMM-DIIS:  cpu time      1.0203: real time      1.0282
    ORTHCH:  cpu time      0.0585: real time      0.0588
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4355: real time      1.4463

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1531748E-02  (-0.2818772E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1516976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4848
  0.4848

  free energy =  -0.180071505491E+04  energy without entropy=  -0.180068925509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2888: real time      0.2905
  RMM-DIIS:  cpu time      1.1983: real time      1.2089
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6674: real time      1.6808

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.8315840E-03  (-0.7707464E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1220665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4473
  0.6819  0.2127

  free energy =  -0.180071588649E+04  energy without entropy=  -0.180069964286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.9817: real time      0.9891
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3916: real time      1.4017

 eigenvalue-minimisations  :  1432
 total energy-change (2. order) : 0.5975436E-03  (-0.1117390E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1422449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3827
  0.5732  0.3674  0.2076

  free energy =  -0.180071528895E+04  energy without entropy=  -0.180069240241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0651: real time      0.0829
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      0.7096: real time      0.7146
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0723: real time      1.0972

 eigenvalue-minimisations  :   990
 total energy-change (2. order) : 0.5018698E-04  (-0.3665801E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1422449 magnetization 

  free energy =  -0.180071523876E+04  energy without entropy=  -0.180069350384E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6496: real time      0.6532
    FORCOR:  cpu time      0.1152: real time      0.1155
    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  =     -1800.71523876 eV

  energy  without entropy=    -1800.69350384  energy(sigma->0) =    -1800.70437130
 
 d Force = 0.4709296E-01[-0.952E-02, 0.104E+00]  d Energy = 0.4714470E-01-0.517E-04
 d Force =-0.5289648E+00[-0.790E+00,-0.268E+00]  d Ewald  =-0.5289435E+00-0.213E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.968575    0.993743
  FORCE total and by dimension   17.212129    2.541286
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.715239  see above
  kinetic energy EKIN   =        12.488555
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.226683 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1906: real time      0.1976
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135951.90 KBytes
  max/ min on nodes  :       7018.78       4339.36

    ORTHCH:  cpu time      0.2242: real time      0.2254
     LOOP+:  cpu time      9.9268: real time     10.0253


--------------------------------------- Iteration    493(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7937: real time      2.8187
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9173: real time      2.9433

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.3449983E-01  (-0.3792505E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1428022 magnetization 

  free energy =  -0.180074978878E+04  energy without entropy=  -0.180072599171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0234: real time      1.0313
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0522
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4364: real time      1.4470

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2497701E-02  (-0.2724937E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1215538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3901
  0.3901

  free energy =  -0.180075228649E+04  energy without entropy=  -0.180073528114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2912: real time      0.2928
  RMM-DIIS:  cpu time      1.1992: real time      1.2077
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6721: real time      1.6833

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.1404972E-03  (-0.6668734E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1549400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4258
  0.6584  0.1933

  free energy =  -0.180075242698E+04  energy without entropy=  -0.180072521275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.9508: real time      0.9576
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3594: real time      1.3689

 eigenvalue-minimisations  :  1384
 total energy-change (2. order) : 0.3321745E-03  (-0.9104780E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1355199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3856
  0.4898  0.4898  0.1772

  free energy =  -0.180075209481E+04  energy without entropy=  -0.180073058367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.7331: real time      0.7380
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0908: real time      1.0980

 eigenvalue-minimisations  :   965
 total energy-change (2. order) : 0.2481783E-04  (-0.2747524E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.1355199 magnetization 

  free energy =  -0.180075206999E+04  energy without entropy=  -0.180072997753E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.5853: real time      0.5886
    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  =     -1800.75206999 eV

  energy  without entropy=    -1800.72997753  energy(sigma->0) =    -1800.74102376
 
 d Force = 0.3669924E-01[-0.204E-01, 0.938E-01]  d Energy = 0.3683123E-01-0.132E-03
 d Force =-0.6176871E+00[-0.882E+00,-0.353E+00]  d Ewald  =-0.6176813E+00-0.577E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.934551    0.990729
  FORCE total and by dimension   17.159934    2.566141
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.752070  see above
  kinetic energy EKIN   =        12.525157
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.226913 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.1822: real time      0.2320
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135950.45 KBytes
  max/ min on nodes  :       7016.53       4339.25

    ORTHCH:  cpu time      0.2554: real time      0.2573
     LOOP+:  cpu time      9.8445: real time      9.9692


--------------------------------------- Iteration    494(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8507: real time      2.8716
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9747: real time      2.9966

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.2257320E-01  (-0.3012769E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1360045 magnetization 

  free energy =  -0.180077466801E+04  energy without entropy=  -0.180075210314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0829: real time      0.0835
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.0226: real time      1.0299
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0527: real time      0.0531
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4600: real time      1.4700

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2206450E-02  (-0.2320862E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1497717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3920
  0.3920

  free energy =  -0.180077687446E+04  energy without entropy=  -0.180075066012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.2080: real time      1.2182
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6181: real time      1.6309

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.5095551E-03  (-0.5799810E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1280243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3679
  0.5655  0.1703

  free energy =  -0.180077738402E+04  energy without entropy=  -0.180075772671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.1179
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2256: real time      0.2271
  RMM-DIIS:  cpu time      0.8686: real time      0.8752
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2751: real time      1.3420

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) : 0.2485229E-03  (-0.6530858E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1393066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3515
  0.4392  0.4392  0.1761

  free energy =  -0.180077713549E+04  energy without entropy=  -0.180075397095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2311: real time      0.2328
  RMM-DIIS:  cpu time      0.6819: real time      0.6867
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0407: real time      1.0480

 eigenvalue-minimisations  :   946
 total energy-change (2. order) : 0.8880990E-05  (-0.1915216E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1393066 magnetization 

  free energy =  -0.180077712661E+04  energy without entropy=  -0.180075413780E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5838: real time      0.5874
    FORCOR:  cpu time      0.1003: 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  =     -1800.77712661 eV

  energy  without entropy=    -1800.75413780  energy(sigma->0) =    -1800.76563221
 
 d Force = 0.2486937E-01[-0.324E-01, 0.821E-01]  d Energy = 0.2505662E-01-0.187E-03
 d Force =-0.7263373E+00[-0.994E+00,-0.458E+00]  d Ewald  =-0.7263484E+00 0.110E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.852444    0.989174
  FORCE total and by dimension   17.132993    2.568784
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.777127  see above
  kinetic energy EKIN   =        12.549983
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.227143 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1909: real time      0.1980
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135950.01 KBytes
  max/ min on nodes  :       7016.49       4338.27

    ORTHCH:  cpu time      0.2246: real time      0.2261
     LOOP+:  cpu time      9.7124: real time      9.8475


--------------------------------------- Iteration    495(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8844: real time      2.9059
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0107: real time      3.0332

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.1023795E-01  (-0.3546680E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1390004 magnetization 

  free energy =  -0.180078737344E+04  energy without entropy=  -0.180076375296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2335: real time      0.2351
  RMM-DIIS:  cpu time      1.0207: real time      1.0280
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4381: real time      1.4479

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1952418E-02  (-0.2179727E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1345480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5755
  0.5755

  free energy =  -0.180078932586E+04  energy without entropy=  -0.180076706151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2558: real time      0.2574
  RMM-DIIS:  cpu time      1.2201: real time      1.2287
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6566: real time      1.6680

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.5094418E-03  (-0.4697939E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1482139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3632
  0.5689  0.1575

  free energy =  -0.180078983530E+04  energy without entropy=  -0.180076375965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.8587: real time      0.8648
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2687: real time      1.2773

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.1192823E-03  (-0.5472347E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1382522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5312
  0.7186  0.7186  0.1566

  free energy =  -0.180078971602E+04  energy without entropy=  -0.180076644689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0798
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.6867: real time      0.6918
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0436: real time      1.0714

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.5046846E-04  (-0.2272975E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1382522 magnetization 

  free energy =  -0.180078966555E+04  energy without entropy=  -0.180076624551E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6200: real time      0.6235
    FORCOR:  cpu time      0.1161: real time      0.1166
    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  =     -1800.78966555 eV

  energy  without entropy=    -1800.76624551  energy(sigma->0) =    -1800.77795553
 
 d Force = 0.1242482E-01[-0.450E-01, 0.698E-01]  d Energy = 0.1253894E-01-0.114E-03
 d Force =-0.8500646E+00[-0.112E+01,-0.580E+00]  d Ewald  =-0.8500895E+00 0.249E-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     2.820492    0.989239
  FORCE total and by dimension   17.134122    2.551661
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.789666  see above
  kinetic energy EKIN   =        12.562414
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.227252 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2044: real time      0.2114
    FEWALD:  cpu time      0.0135: real time      0.0136

 real space projection operators:
  total allocation   :     135946.73 KBytes
  max/ min on nodes  :       7018.15       4336.70

    ORTHCH:  cpu time      0.2425: real time      0.2440
     LOOP+:  cpu time      9.8503: real time      9.9490


--------------------------------------- Iteration    496(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0614
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.9195: real time      2.9400
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0438: real time      3.0654

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2019836E-02  (-0.3161075E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1370341 magnetization 

  free energy =  -0.180078769618E+04  energy without entropy=  -0.180076436914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0813: real time      0.0818
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2328: real time      0.2345
  RMM-DIIS:  cpu time      1.0227: real time      1.0297
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4598: real time      1.4695

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1909830E-02  (-0.2222172E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1421285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6000
  0.6000

  free energy =  -0.180078960601E+04  energy without entropy=  -0.180076512138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.2169: real time      1.2269
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6280: real time      1.6406

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5583563E-03  (-0.5146009E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1301882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3654
  0.5697  0.1612

  free energy =  -0.180079016437E+04  energy without entropy=  -0.180076913116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2319: real time      0.2334
  RMM-DIIS:  cpu time      0.8314: real time      0.8373
    ORTHCH:  cpu time      0.0565: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2446: real time      1.2534

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) : 0.1116250E-03  (-0.5381559E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1392047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5532
  0.7472  0.7472  0.1651

  free energy =  -0.180079005274E+04  energy without entropy=  -0.180076644100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      0.9211: real time      0.9267
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2794: real time      1.2872

 eigenvalue-minimisations  :  1005
 total energy-change (2. order) : 0.6289429E-04  (-0.2855284E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1392047 magnetization 

  free energy =  -0.180078998985E+04  energy without entropy=  -0.180076637374E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0496
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5830: real time      0.5862
    FORCOR:  cpu time      0.1007: real time      0.1013
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.78998985 eV

  energy  without entropy=    -1800.76637374  energy(sigma->0) =    -1800.77818180
 
 d Force = 0.2009992E-03[-0.569E-01, 0.573E-01]  d Energy = 0.3242994E-03-0.123E-03
 d Force =-0.9859787E+00[-0.126E+01,-0.713E+00]  d Ewald  =-0.9860134E+00 0.347E-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     2.901621    0.990470
  FORCE total and by dimension   17.155449    2.637282
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.789990  see above
  kinetic energy EKIN   =        12.562659
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.227331 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1927: real time      0.1998
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135943.20 KBytes
  max/ min on nodes  :       7019.08       4335.09

    ORTHCH:  cpu time      0.2563: real time      0.2582
     LOOP+:  cpu time     10.0317: real time     10.1110


--------------------------------------- Iteration    497(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      3.3914: real time      3.4130
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.5170: real time      3.5394

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1358730E-01  (-0.3698157E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1394457 magnetization 

  free energy =  -0.180077646544E+04  energy without entropy=  -0.180075262393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2323: real time      0.2337
  RMM-DIIS:  cpu time      1.0212: real time      1.0282
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4341: real time      1.4437

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2091772E-02  (-0.2259306E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1329737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5189
  0.5189

  free energy =  -0.180077855722E+04  energy without entropy=  -0.180075660879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0623
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      1.2154: real time      1.2240
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6277: real time      1.6404

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.5917518E-03  (-0.5104064E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1499296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3636
  0.5772  0.1500

  free energy =  -0.180077914897E+04  energy without entropy=  -0.180075271388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.8412: real time      0.8470
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2535: real time      1.2618

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.1553069E-03  (-0.5951465E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1381958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4119
  0.5446  0.5446  0.1465

  free energy =  -0.180077899366E+04  energy without entropy=  -0.180075565840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.6787: real time      0.6836
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0366: real time      1.0437

 eigenvalue-minimisations  :   943
 total energy-change (2. order) : 0.1304461E-04  (-0.1772550E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1381958 magnetization 

  free energy =  -0.180077898062E+04  energy without entropy=  -0.180075564119E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5873: real time      0.5904
    FORCOR:  cpu time      0.1018: 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  =     -1800.77898062 eV

  energy  without entropy=    -1800.75564119  energy(sigma->0) =    -1800.76731090
 
 d Force =-0.1117557E-01[-0.681E-01, 0.457E-01]  d Energy =-0.1100923E-01-0.166E-03
 d Force =-0.1130374E+01[-0.140E+01,-0.856E+00]  d Ewald  =-0.1130407E+01 0.331E-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     2.934166    0.993201
  FORCE total and by dimension   17.202748    2.684130
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.778981  see above
  kinetic energy EKIN   =        12.551563
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.227418 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1932: real time      0.2002
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135948.00 KBytes
  max/ min on nodes  :       7021.32       4331.61

    ORTHCH:  cpu time      0.2246: real time      0.2258
     LOOP+:  cpu time     10.2200: real time     10.2971


--------------------------------------- Iteration    498(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.9090: real time      2.9291
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0331: real time      3.0541

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) : 0.2322926E-01  (-0.2598206E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1367046 magnetization 

  free energy =  -0.180075576440E+04  energy without entropy=  -0.180073280176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2296: real time      0.2313
  RMM-DIIS:  cpu time      1.0210: real time      1.0286
    ORTHCH:  cpu time      0.0822: real time      0.0826
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0666: real time      0.0669
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4736: real time      1.4840

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1865551E-02  (-0.2042992E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1490410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3962
  0.3962

  free energy =  -0.180075762995E+04  energy without entropy=  -0.180073169084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2475: real time      0.2489
  RMM-DIIS:  cpu time      1.2195: real time      1.2284
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6484: real time      1.6601

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5839856E-03  (-0.5411897E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1272919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3739
  0.5990  0.1488

  free energy =  -0.180075821394E+04  energy without entropy=  -0.180073806075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      0.8372: real time      0.8433
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2475: real time      1.2564

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) : 0.2567682E-03  (-0.5726796E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1390486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5144
  0.6951  0.6951  0.1531

  free energy =  -0.180075795717E+04  energy without entropy=  -0.180073456455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2318: real time      0.2335
  RMM-DIIS:  cpu time      0.7040: real time      0.7089
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0642: real time      1.0724

 eigenvalue-minimisations  :   970
 total energy-change (2. order) : 0.1833669E-04  (-0.2675033E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1390486 magnetization 

  free energy =  -0.180075793883E+04  energy without entropy=  -0.180073449051E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0513
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6115: real time      0.6148
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.75793883 eV

  energy  without entropy=    -1800.73449051  energy(sigma->0) =    -1800.74621467
 
 d Force =-0.2114291E-01[-0.775E-01, 0.352E-01]  d Energy =-0.2104179E-01-0.101E-03
 d Force =-0.1281267E+01[-0.156E+01,-0.101E+01]  d Ewald  =-0.1281307E+01 0.399E-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     2.914399    0.996656
  FORCE total and by dimension   17.262590    2.677281
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.757939  see above
  kinetic energy EKIN   =        12.530515
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.227424 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1909: real time      0.2020
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135943.22 KBytes
  max/ min on nodes  :       7023.05       4329.02

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      9.8382: real time      9.9193


--------------------------------------- Iteration    499(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      3.5553: real time      3.5782
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0496: real time      0.0501
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.6802: real time      3.7042

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3180951E-01  (-0.3550390E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1415458 magnetization 

  free energy =  -0.180072614766E+04  energy without entropy=  -0.180070230629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.0561: real time      1.0633
    ORTHCH:  cpu time      0.0545: real time      0.0548
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4643: real time      1.4740

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2242604E-02  (-0.2230760E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1253423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3166
  0.3166

  free energy =  -0.180072839026E+04  energy without entropy=  -0.180070886687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2290: real time      0.2308
  RMM-DIIS:  cpu time      1.2143: real time      1.2227
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6238: real time      1.6353

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3216720E-03  (-0.5265268E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1503205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3686
  0.5876  0.1496

  free energy =  -0.180072871194E+04  energy without entropy=  -0.180070280793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      0.9145: real time      0.9209
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3260: real time      1.3349

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) : 0.1773922E-03  (-0.5954175E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1385381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4661
  0.6254  0.6254  0.1476

  free energy =  -0.180072853454E+04  energy without entropy=  -0.180070559245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.6865: real time      0.6912
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0444: real time      1.0513

 eigenvalue-minimisations  :   948
 total energy-change (2. order) : 0.1505986E-04  (-0.2197534E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1385381 magnetization 

  free energy =  -0.180072851948E+04  energy without entropy=  -0.180070539935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6124: real time      0.6164
    FORCOR:  cpu time      0.1280: real time      0.1284
    FORHAR:  cpu time      0.0587: real time      0.0589
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.72851948 eV

  energy  without entropy=    -1800.70539935  energy(sigma->0) =    -1800.71695941
 
 d Force =-0.2954962E-01[-0.857E-01, 0.266E-01]  d Energy =-0.2941935E-01-0.130E-03
 d Force =-0.1435615E+01[-0.171E+01,-0.116E+01]  d Ewald  =-0.1435654E+01 0.394E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1032: real time      0.1042


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.865483    1.000821
  FORCE total and by dimension   17.334730    2.616127
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.728519  see above
  kinetic energy EKIN   =        12.501067
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.227453 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1833: real time      0.2441
    FEWALD:  cpu time      0.0095: real time      0.0098

 real space projection operators:
  total allocation   :     135957.11 KBytes
  max/ min on nodes  :       7024.85       4327.38

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time     10.5674: real time     10.7130


--------------------------------------- Iteration    500(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.8488: real time      2.8698
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9725: real time      2.9944

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.3846796E-01  (-0.3407559E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1369279 magnetization 

  free energy =  -0.180069006658E+04  energy without entropy=  -0.180066764985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0845: real time      0.0851
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2270: real time      0.2288
  RMM-DIIS:  cpu time      1.0221: real time      1.0292
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4560: real time      1.4660

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2140155E-02  (-0.2055058E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1542871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2583
  0.2583

  free energy =  -0.180069220674E+04  energy without entropy=  -0.180066584910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.2140: real time      1.2241
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6258: real time      1.6385

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.2993157E-03  (-0.5067005E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1327858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3258
  0.5140  0.1376

  free energy =  -0.180069250605E+04  energy without entropy=  -0.180067142413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0705: real time      0.0747
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2304: real time      0.2323
  RMM-DIIS:  cpu time      0.8527: real time      0.8594
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2741: real time      1.2877

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) : 0.1058984E-03  (-0.5231633E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1401248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5008
  0.6809  0.6809  0.1406

  free energy =  -0.180069240015E+04  energy without entropy=  -0.180066943080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2286: real time      0.2303
  RMM-DIIS:  cpu time      0.6899: real time      0.6955
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.0484: real time      1.0566

 eigenvalue-minimisations  :   956
 total energy-change (2. order) : 0.2074687E-04  (-0.2210188E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1401248 magnetization 

  free energy =  -0.180069237941E+04  energy without entropy=  -0.180066936255E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5818: real time      0.5855
    FORCOR:  cpu time      0.0999: real time      0.1004
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.69237941 eV

  energy  without entropy=    -1800.66936255  energy(sigma->0) =    -1800.68087098
 
 d Force =-0.3633195E-01[-0.918E-01, 0.192E-01]  d Energy =-0.3614008E-01-0.192E-03
 d Force =-0.1593470E+01[-0.187E+01,-0.132E+01]  d Ewald  =-0.1593498E+01 0.279E-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     2.889374    1.004642
  FORCE total and by dimension   17.400912    2.614487
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.692379  see above
  kinetic energy EKIN   =        12.464818
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.227562 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   323.885
 mean temperature <T/S>/<1/S>  :   323.885

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1938: real time      0.2076
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135958.84 KBytes
  max/ min on nodes  :       7024.16       4326.08

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      9.7191: real time      9.8086


--------------------------------------- Iteration    501(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8638: real time      2.8851
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9882: real time      3.0104

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.4393820E-01  (-0.3561799E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1421881 magnetization 

  free energy =  -0.180064846195E+04  energy without entropy=  -0.180062527636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      1.0576: real time      1.0649
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4708: real time      1.4807

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2053347E-02  (-0.2144084E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1313282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3640
  0.3640

  free energy =  -0.180065051530E+04  energy without entropy=  -0.180063001673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2266: real time      0.2281
  RMM-DIIS:  cpu time      1.2111: real time      1.2198
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6197: real time      1.6310

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4722424E-03  (-0.4790579E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1514944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3449
  0.5496  0.1402

  free energy =  -0.180065098754E+04  energy without entropy=  -0.180062568813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.8515: real time      0.8578
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.2600: real time      1.2690

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) : 0.1670403E-03  (-0.5419444E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1400495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5113
  0.6977  0.6977  0.1386

  free energy =  -0.180065082050E+04  energy without entropy=  -0.180062821425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0784
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      0.6852: real time      0.6908
    ORTHCH:  cpu time      0.0958: real time      0.0962
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0825: real time      1.1092

 eigenvalue-minimisations  :   954
 total energy-change (2. order) : 0.2735841E-04  (-0.2334824E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1400495 magnetization 

  free energy =  -0.180065079314E+04  energy without entropy=  -0.180062808458E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6396: real time      0.6467
    FORCOR:  cpu time      0.1000: real time      0.1004
    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  =     -1800.65079314 eV

  energy  without entropy=    -1800.62808458  energy(sigma->0) =    -1800.63943886
 
 d Force =-0.4178495E-01[-0.972E-01, 0.137E-01]  d Energy =-0.4158627E-01-0.199E-03
 d Force =-0.1753976E+01[-0.203E+01,-0.148E+01]  d Ewald  =-0.1753995E+01 0.195E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: 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     2.893831    1.008430
  FORCE total and by dimension   17.466520    2.703356
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.650793  see above
  kinetic energy EKIN   =        12.423097
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.227696 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.994
    WAVPRE:  cpu time      0.1912: real time      0.1982
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135956.26 KBytes
  max/ min on nodes  :       7026.70       4324.16

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      9.8185: real time      9.9237


--------------------------------------- Iteration    502(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.9315: real time      2.9521
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      3.0552: real time      3.0767

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.4811795E-01  (-0.2023803E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1388996 magnetization 

  free energy =  -0.180060270254E+04  energy without entropy=  -0.180058056138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0831: real time      0.0837
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.0202: real time      1.0273
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4535: real time      1.4633

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1752922E-02  (-0.1773363E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1539664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2755
  0.2755

  free energy =  -0.180060445547E+04  energy without entropy=  -0.180057906740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.2263: real time      1.2351
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6357: real time      1.6470

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.3373971E-03  (-0.4637876E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1331304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3342
  0.5336  0.1349

  free energy =  -0.180060479286E+04  energy without entropy=  -0.180058425928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      0.8111: real time      0.8168
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2238: real time      1.2321

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.1290966E-03  (-0.4579947E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1415608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5041
  0.6875  0.6875  0.1374

  free energy =  -0.180060466377E+04  energy without entropy=  -0.180058205479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.6788: real time      0.6834
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0377: real time      1.0446

 eigenvalue-minimisations  :   938
 total energy-change (2. order) : 0.1621099E-04  (-0.1863778E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1415608 magnetization 

  free energy =  -0.180060464756E+04  energy without entropy=  -0.180058202150E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5854: real time      0.5888
    FORCOR:  cpu time      0.1010: 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  =     -1800.60464756 eV

  energy  without entropy=    -1800.58202150  energy(sigma->0) =    -1800.59333453
 
 d Force =-0.4638047E-01[-0.102E+00, 0.878E-02]  d Energy =-0.4614559E-01-0.235E-03
 d Force =-0.1918411E+01[-0.220E+01,-0.164E+01]  d Ewald  =-0.1918408E+01-0.251E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1343: real time      0.1432


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.037903    1.011590
  FORCE total and by dimension   17.521254    2.828134
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.604648  see above
  kinetic energy EKIN   =        12.376746
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.227901 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.1973: real time      0.2410
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135964.84 KBytes
  max/ min on nodes  :       7029.84       4321.98

    ORTHCH:  cpu time      0.2212: real time      0.2225
     LOOP+:  cpu time      9.8115: real time      9.9500


--------------------------------------- Iteration    503(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7931: real time      2.8134
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9167: real time      2.9379

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.5246963E-01  (-0.2661254E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1439262 magnetization 

  free energy =  -0.180055219414E+04  energy without entropy=  -0.180052923979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.0215: real time      1.0287
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4324: real time      1.4423

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1958183E-02  (-0.1900346E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1296471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2824
  0.2824

  free energy =  -0.180055415232E+04  energy without entropy=  -0.180053450306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0612
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.2096: real time      1.2186
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6191: real time      1.6317

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2637701E-03  (-0.4496419E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1508422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3406
  0.5414  0.1397

  free energy =  -0.180055441609E+04  energy without entropy=  -0.180052990024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2290: real time      0.2307
  RMM-DIIS:  cpu time      0.8315: real time      0.8373
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2417: real time      1.2502

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) : 0.1124135E-03  (-0.4971429E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1414016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3784
  0.4987  0.4987  0.1379

  free energy =  -0.180055430368E+04  energy without entropy=  -0.180053198797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.6670: real time      0.6715
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0249: real time      1.0317

 eigenvalue-minimisations  :   929
 total energy-change (2. order) : 0.6936272E-05  (-0.1421447E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.1414016 magnetization 

  free energy =  -0.180055429674E+04  energy without entropy=  -0.180053184917E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0513
    FORLOC:  cpu time      0.0397: real time      0.0398
    FORNL :  cpu time      0.5843: real time      0.5876
    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  =     -1800.55429674 eV

  energy  without entropy=    -1800.53184917  energy(sigma->0) =    -1800.54307296
 
 d Force =-0.5063055E-01[-0.106E+00, 0.473E-02]  d Energy =-0.5035082E-01-0.280E-03
 d Force =-0.2087073E+01[-0.237E+01,-0.180E+01]  d Ewald  =-0.2087061E+01-0.116E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.124031    1.014412
  FORCE total and by dimension   17.570137    3.012081
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.554297  see above
  kinetic energy EKIN   =        12.326120
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.228177 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.990
    WAVPRE:  cpu time      0.1896: real time      0.1977
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135974.64 KBytes
  max/ min on nodes  :       7031.29       4321.63

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      9.5794: real time      9.6555


--------------------------------------- Iteration    504(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8687: real time      2.8901
       DOS:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9939: real time      3.0160

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.5706394E-01  (-0.2114065E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1398874 magnetization 

  free energy =  -0.180049723973E+04  energy without entropy=  -0.180047512783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.0185: real time      1.0255
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0676: real time      0.0679
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4489: real time      1.4585

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1843728E-02  (-0.1783665E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1557276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2587
  0.2587

  free energy =  -0.180049908346E+04  energy without entropy=  -0.180047383519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0697: real time      0.0702
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2424: real time      0.2441
  RMM-DIIS:  cpu time      1.2284: real time      1.2371
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6624: real time      1.6740

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.3004832E-03  (-0.4662708E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1346438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3302
  0.5306  0.1299

  free energy =  -0.180049938394E+04  energy without entropy=  -0.180047886060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      0.8079: real time      0.8138
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2181: real time      1.2266

 eigenvalue-minimisations  :  1122
 total energy-change (2. order) : 0.1309229E-03  (-0.4527775E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1430124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3570
  0.4691  0.4691  0.1327

  free energy =  -0.180049925302E+04  energy without entropy=  -0.180047672402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      0.6639: real time      0.6750
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0210: real time      1.0346

 eigenvalue-minimisations  :   927
 total energy-change (2. order) : 0.4883666E-05  (-0.1317187E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1430124 magnetization 

  free energy =  -0.180049924814E+04  energy without entropy=  -0.180047677947E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0491
    FORLOC:  cpu time      0.0407: real time      0.0408
    FORNL :  cpu time      0.6240: real time      0.6274
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.49924814 eV

  energy  without entropy=    -1800.47677947  energy(sigma->0) =    -1800.48801380
 
 d Force =-0.5529214E-01[-0.111E+00, 0.310E-03]  d Energy =-0.5504860E-01-0.244E-03
 d Force =-0.2261765E+01[-0.255E+01,-0.198E+01]  d Ewald  =-0.2261747E+01-0.179E-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     3.193398    1.016515
  FORCE total and by dimension   17.606564    3.166645
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.499248  see above
  kinetic energy EKIN   =        12.270803
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.228445 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1928: real time      0.1995
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135976.88 KBytes
  max/ min on nodes  :       7033.04       4320.95

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      9.7424: real time      9.8510


--------------------------------------- Iteration    505(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9638: real time      2.9878
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0886: real time      3.1133

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.6278211E-01  (-0.2869990E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1439559 magnetization 

  free energy =  -0.180043647091E+04  energy without entropy=  -0.180041372336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.0237: real time      1.0304
    ORTHCH:  cpu time      0.0761: real time      0.0765
       DOS:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0712: real time      0.0714
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.4743: real time      1.4840

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1785134E-02  (-0.2084183E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1401862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6026
  0.6026

  free energy =  -0.180043825604E+04  energy without entropy=  -0.180041621038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.2119: real time      1.2201
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6217: real time      1.6324

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5843865E-03  (-0.4520770E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1556188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3789
  0.6237  0.1341

  free energy =  -0.180043884043E+04  energy without entropy=  -0.180041363458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      0.8217: real time      0.8274
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2305: real time      1.2387

 eigenvalue-minimisations  :  1167
 total energy-change (2. order) : 0.1907594E-03  (-0.5302366E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1427867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4127
  0.5556  0.5556  0.1268

  free energy =  -0.180043864967E+04  energy without entropy=  -0.180041621982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.7169: real time      0.7216
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0733: real time      1.0802

 eigenvalue-minimisations  :   933
 total energy-change (2. order) : 0.1946397E-04  (-0.1572884E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1427867 magnetization 

  free energy =  -0.180043863021E+04  energy without entropy=  -0.180041597335E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5840: real time      0.5870
    FORCOR:  cpu time      0.1013: 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  =     -1800.43863021 eV

  energy  without entropy=    -1800.41597335  energy(sigma->0) =    -1800.42730178
 
 d Force =-0.6086481E-01[-0.117E+00,-0.480E-02]  d Energy =-0.6061793E-01-0.247E-03
 d Force =-0.2442194E+01[-0.273E+01,-0.216E+01]  d Ewald  =-0.2442171E+01-0.227E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.338727    1.018684
  FORCE total and by dimension   17.644126    3.298572
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.438630  see above
  kinetic energy EKIN   =        12.209906
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.228724 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1843: real time      0.2415
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135974.20 KBytes
  max/ min on nodes  :       7033.98       4319.47

    ORTHCH:  cpu time      0.2596: real time      0.2642
     LOOP+:  cpu time      9.8613: real time      9.9921


--------------------------------------- Iteration    506(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8280: real time      2.8484
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9529: real time      2.9741

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.6941764E-01  (-0.2542142E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1427451 magnetization 

  free energy =  -0.180036923203E+04  energy without entropy=  -0.180034654646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0130: real time      0.0131
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.0194: real time      1.0265
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4333: real time      1.4431

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1606339E-02  (-0.1949180E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1485839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5673
  0.5673

  free energy =  -0.180037083837E+04  energy without entropy=  -0.180034717686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0881: real time      0.0886
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      1.2114: real time      1.2202
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6487: real time      1.6600

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.6562632E-03  (-0.4484307E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1306037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3818
  0.6268  0.1368

  free energy =  -0.180037149463E+04  energy without entropy=  -0.180035182273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.8023: real time      0.8081
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2120: real time      1.2204

 eigenvalue-minimisations  :  1127
 total energy-change (2. order) : 0.3094383E-03  (-0.5168690E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1447171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4153
  0.5540  0.5540  0.1380

  free energy =  -0.180037118519E+04  energy without entropy=  -0.180034823412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0811
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      0.6798: real time      0.6849
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0556: real time      1.0654

 eigenvalue-minimisations  :   942
 total energy-change (2. order) : 0.1281886E-04  (-0.1730911E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.1447171 magnetization 

  free energy =  -0.180037117237E+04  energy without entropy=  -0.180034840789E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5827: real time      0.5863
    FORCOR:  cpu time      0.1019: real time      0.1022
    FORHAR:  cpu time      0.0500: 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  =     -1800.37117237 eV

  energy  without entropy=    -1800.34840789  energy(sigma->0) =    -1800.35979013
 
 d Force =-0.6767841E-01[-0.124E+00,-0.111E-01]  d Energy =-0.6745783E-01-0.221E-03
 d Force =-0.2628074E+01[-0.292E+01,-0.234E+01]  d Ewald  =-0.2628045E+01-0.288E-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     3.453241    1.021206
  FORCE total and by dimension   17.687813    3.396501
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.371172  see above
  kinetic energy EKIN   =        12.142204
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.228969 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.1913: real time      0.1988
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135967.41 KBytes
  max/ min on nodes  :       7034.82       4319.24

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      9.6457: real time      9.7236


--------------------------------------- Iteration    507(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8919: real time      2.9126
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0160: real time      3.0377

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.7769225E-01  (-0.2356605E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1448621 magnetization 

  free energy =  -0.180029349294E+04  energy without entropy=  -0.180027042118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0238: real time      1.0311
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4362: real time      1.4461

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1832956E-02  (-0.2200167E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1427133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6351
  0.6351

  free energy =  -0.180029532589E+04  energy without entropy=  -0.180027244591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.2683: real time      1.2772
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6784: real time      1.6899

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4848525E-03  (-0.4626130E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1525550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3793
  0.6044  0.1542

  free energy =  -0.180029581075E+04  energy without entropy=  -0.180027102833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.8211: real time      0.8273
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1790: real time      1.1874

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) : 0.8096939E-04  (-0.5267163E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1525550 magnetization 

  free energy =  -0.180029572978E+04  energy without entropy=  -0.180027306685E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5842: real time      0.5876
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0493: 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  =     -1800.29572978 eV

  energy  without entropy=    -1800.27306685  energy(sigma->0) =    -1800.28439831
 
 d Force =-0.7569605E-01[-0.133E+00,-0.186E-01]  d Energy =-0.7544260E-01-0.253E-03
 d Force =-0.2816860E+01[-0.311E+01,-0.253E+01]  d Ewald  =-0.2816850E+01-0.945E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.540848    1.025237
  FORCE total and by dimension   17.757622    3.465023
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.295730  see above
  kinetic energy EKIN   =        12.066531
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.229199 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.1837: real time      0.2208
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135962.34 KBytes
  max/ min on nodes  :       7034.14       4319.98

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.6472: real time      8.7594


--------------------------------------- Iteration    508(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.9780: real time      2.9997
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.1009: real time      3.1235

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.8554925E-01  (-0.2873095E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1422912 magnetization 

  free energy =  -0.180021026149E+04  energy without entropy=  -0.180018699440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2312
  RMM-DIIS:  cpu time      1.0196: real time      1.0266
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4323: real time      1.4422

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1381135E-02  (-0.2457512E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1529103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5586
  0.5586

  free energy =  -0.180021164263E+04  energy without entropy=  -0.180018664851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      1.1621: real time      1.1700
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5725: real time      1.5829

 eigenvalue-minimisations  :  1727
 total energy-change (2. order) :-0.1357314E-02  (-0.5901332E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1197243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4371
  0.7359  0.1383

  free energy =  -0.180021299994E+04  energy without entropy=  -0.180019553763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0804: real time      0.0809
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2268: real time      0.2284
  RMM-DIIS:  cpu time      0.9478: real time      0.9545
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3769: real time      1.3863

 eigenvalue-minimisations  :  1375
 total energy-change (2. order) : 0.1080890E-02  (-0.9593366E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1449412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4361
  0.5839  0.5839  0.1405

  free energy =  -0.180021191905E+04  energy without entropy=  -0.180018836138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.7047: real time      0.7097
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0633: real time      1.0706

 eigenvalue-minimisations  :   977
 total energy-change (2. order) :-0.3187837E-05  (-0.3365200E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.1449412 magnetization 

  free energy =  -0.180021192224E+04  energy without entropy=  -0.180018868866E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0520
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5856: real time      0.5889
    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  =     -1800.21192224 eV

  energy  without entropy=    -1800.18868866  energy(sigma->0) =    -1800.20030545
 
 d Force =-0.8399147E-01[-0.141E+00,-0.269E-01]  d Energy =-0.8380754E-01-0.184E-03
 d Force =-0.3005720E+01[-0.330E+01,-0.272E+01]  d Ewald  =-0.3005724E+01 0.485E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0798


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.590279    1.030366
  FORCE total and by dimension   17.846460    3.493929
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.211922  see above
  kinetic energy EKIN   =        11.982603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.229319 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.985
    WAVPRE:  cpu time      0.1906: real time      0.2000
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135948.96 KBytes
  max/ min on nodes  :       7034.08       4319.21

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      9.8962: real time      9.9752


--------------------------------------- Iteration    509(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.8188: real time      2.8499
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9435: real time      2.9754

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.9376530E-01  (-0.3199562E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1454710 magnetization 

  free energy =  -0.180011815375E+04  energy without entropy=  -0.180009445729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.5642: real time      1.5745
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.9747: real time      1.9877

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1985889E-02  (-0.2710487E-02)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1364133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5678
  0.5678

  free energy =  -0.180012013964E+04  energy without entropy=  -0.180009803015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2249: real time      0.2264
  RMM-DIIS:  cpu time      1.1724: real time      1.1823
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5787: real time      1.5911

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1260774E-02  (-0.5794322E-03)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1715383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4139
  0.7090  0.1189

  free energy =  -0.180012140041E+04  energy without entropy=  -0.180009226321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0717: real time      0.0733
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.9477: real time      0.9545
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3699: real time      1.3803

 eigenvalue-minimisations  :  1351
 total energy-change (2. order) : 0.1006385E-02  (-0.9021007E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1428666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3719
  0.5000  0.5000  0.1158

  free energy =  -0.180012039403E+04  energy without entropy=  -0.180009716764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      0.6951: real time      0.7000
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.0527: real time      1.0600

 eigenvalue-minimisations  :   965
 total energy-change (2. order) :-0.1190552E-04  (-0.2763312E-04)
 number of electron    1200.0000030 magnetization 
 augmentation part      -32.1428666 magnetization 

  free energy =  -0.180012040593E+04  energy without entropy=  -0.180009691532E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5842: real time      0.5874
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.12040593 eV

  energy  without entropy=    -1800.09691532  energy(sigma->0) =    -1800.10866063
 
 d Force =-0.9166794E-01[-0.149E+00,-0.347E-01]  d Energy =-0.9151631E-01-0.152E-03
 d Force =-0.3187684E+01[-0.348E+01,-0.290E+01]  d Ewald  =-0.3187713E+01 0.290E-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     3.608681    1.037903
  FORCE total and by dimension   17.977002    3.488242
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.120406  see above
  kinetic energy EKIN   =        11.891081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.229325 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1937: real time      0.2004
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135947.82 KBytes
  max/ min on nodes  :       7034.43       4318.65

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time     10.2678: real time     10.3601


--------------------------------------- Iteration    510(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8043: real time      2.8255
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9281: real time      2.9503

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1000240E+00  (-0.3240970E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.1420498 magnetization 

  free energy =  -0.180002037003E+04  energy without entropy=  -0.179999678565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2977: real time      0.2994
  RMM-DIIS:  cpu time      1.0328: real time      1.0399
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5113: real time      1.5210

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2208063E-02  (-0.2309512E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.1532795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3685
  0.3685

  free energy =  -0.180002257809E+04  energy without entropy=  -0.179999676815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2290: real time      0.2329
  RMM-DIIS:  cpu time      1.2425: real time      1.2508
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0649: real time      0.0652
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6670: real time      1.6805

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.5835498E-03  (-0.5042774E-03)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.1303229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3422
  0.5569  0.1275

  free energy =  -0.180002316164E+04  energy without entropy=  -0.180000251386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2300
  RMM-DIIS:  cpu time      0.8837: real time      0.8900
    ORTHCH:  cpu time      0.0577: real time      0.0579
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.2937: real time      1.3026

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) : 0.3317091E-03  (-0.6068228E-04)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.1437704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4138
  0.5567  0.5567  0.1281

  free energy =  -0.180002282994E+04  energy without entropy=  -0.179999896510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2269: real time      0.2286
  RMM-DIIS:  cpu time      0.6801: real time      0.6848
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0355: real time      1.0426

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.1716093E-04  (-0.1989374E-04)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.1437704 magnetization 

  free energy =  -0.180002281277E+04  energy without entropy=  -0.179999896980E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5854: real time      0.5887
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.02281277 eV

  energy  without entropy=    -1799.99896980  energy(sigma->0) =    -1800.01089129
 
 d Force =-0.9769987E-01[-0.154E+00,-0.411E-01]  d Energy =-0.9759316E-01-0.107E-03
 d Force =-0.3358527E+01[-0.365E+01,-0.307E+01]  d Ewald  =-0.3358579E+01 0.522E-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     3.590554    1.047081
  FORCE total and by dimension   18.135979    3.441667
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.022813  see above
  kinetic energy EKIN   =        11.793593
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.229220 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   314.323
 mean temperature <T/S>/<1/S>  :   314.323

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1973: real time      0.2109
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135945.52 KBytes
  max/ min on nodes  :       7032.49       4319.47

    ORTHCH:  cpu time      0.2272: real time      0.2285
     LOOP+:  cpu time      9.7930: real time      9.8781


--------------------------------------- Iteration    511(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      3.0772: real time      3.1010
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.2014: real time      3.2261

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.1028207E+00  (-0.2897175E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.1434553 magnetization 

  free energy =  -0.179992000922E+04  energy without entropy=  -0.179989593322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0207: real time      1.0277
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4334: real time      1.4430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1997122E-02  (-0.2397060E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.1392607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6122
  0.6122

  free energy =  -0.179992200635E+04  energy without entropy=  -0.179989865104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      1.2397: real time      1.2480
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6495: real time      1.6604

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.5597094E-03  (-0.4684498E-03)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.1538533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3630
  0.5971  0.1288

  free energy =  -0.179992256606E+04  energy without entropy=  -0.179989604540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      0.8397: real time      0.8456
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2493: real time      1.2577

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) : 0.1863095E-03  (-0.5653814E-04)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.1414756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5441
  0.7562  0.7562  0.1200

  free energy =  -0.179992237975E+04  energy without entropy=  -0.179989856925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      0.7521: real time      0.7576
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.1078: real time      1.1155

 eigenvalue-minimisations  :  1045
 total energy-change (2. order) : 0.8249644E-04  (-0.3055669E-04)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.1414756 magnetization 

  free energy =  -0.179992229725E+04  energy without entropy=  -0.179989838485E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6225: real time      0.6260
    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      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.92229725 eV

  energy  without entropy=    -1799.89838485  energy(sigma->0) =    -1799.91034105
 
 d Force =-0.1006862E+00[-0.156E+00,-0.451E-01]  d Energy =-0.1005155E+00-0.171E-03
 d Force =-0.3510481E+01[-0.379E+01,-0.323E+01]  d Ewald  =-0.3510546E+01 0.645E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.566420    1.057923
  FORCE total and by dimension   18.323772    3.357775
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.922297  see above
  kinetic energy EKIN   =        11.693186
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.229111 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1829: real time      0.2231
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135941.42 KBytes
  max/ min on nodes  :       7032.49       4320.23

    ORTHCH:  cpu time      0.2246: real time      0.2260
     LOOP+:  cpu time     10.0176: real time     10.1304


--------------------------------------- Iteration    512(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7936: real time      2.8143
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9178: real time      2.9395

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1011210E+00  (-0.2172610E-02)
 number of electron    1200.0000045 magnetization 
 augmentation part      -32.1379351 magnetization 

  free energy =  -0.179982125874E+04  energy without entropy=  -0.179979782198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      1.0211: real time      1.0286
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4307: real time      1.4412

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1820715E-02  (-0.1892126E-02)
 number of electron    1200.0000045 magnetization 
 augmentation part      -32.1538018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2890
  0.2890

  free energy =  -0.179982307946E+04  energy without entropy=  -0.179979626213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.2119: real time      1.2205
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6236: real time      1.6351

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3619326E-03  (-0.4431576E-03)
 number of electron    1200.0000045 magnetization 
 augmentation part      -32.1286163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3456
  0.5665  0.1247

  free energy =  -0.179982344139E+04  energy without entropy=  -0.179980243869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0824
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      0.8067: real time      0.8126
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2371: real time      1.2458

 eigenvalue-minimisations  :  1138
 total energy-change (2. order) : 0.2838372E-03  (-0.4853347E-04)
 number of electron    1200.0000045 magnetization 
 augmentation part      -32.1402733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5667
  0.7868  0.7868  0.1265

  free energy =  -0.179982315755E+04  energy without entropy=  -0.179979931537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      0.7611: real time      0.7670
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1168: real time      1.1249

 eigenvalue-minimisations  :  1061
 total energy-change (2. order) : 0.3661546E-04  (-0.3264454E-04)
 number of electron    1200.0000045 magnetization 
 augmentation part      -32.1402733 magnetization 

  free energy =  -0.179982312094E+04  energy without entropy=  -0.179979915663E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5879: real time      0.5913
    FORCOR:  cpu time      0.1014: real time      0.1019
    FORHAR:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.82312094 eV

  energy  without entropy=    -1799.79915663  energy(sigma->0) =    -1799.81113878
 
 d Force =-0.9936083E-01[-0.154E+00,-0.449E-01]  d Energy =-0.9917631E-01-0.185E-03
 d Force =-0.3638869E+01[-0.392E+01,-0.336E+01]  d Ewald  =-0.3638942E+01 0.734E-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     3.789090    1.069364
  FORCE total and by dimension   18.521929    3.471957
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.823121  see above
  kinetic energy EKIN   =        11.594131
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.228990 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1843: real time      0.2657
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135943.60 KBytes
  max/ min on nodes  :       7033.08       4320.20

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      9.6699: real time      9.8231


--------------------------------------- Iteration    513(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7901: real time      2.8110
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9144: real time      2.9362

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.9477744E-01  (-0.1923131E-02)
 number of electron    1200.0000055 magnetization 
 augmentation part      -32.1411878 magnetization 

  free energy =  -0.179972838012E+04  energy without entropy=  -0.179970429843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0791: real time      0.0797
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.0636: real time      1.0711
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4948: real time      1.5051

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1829582E-02  (-0.1734288E-02)
 number of electron    1200.0000055 magnetization 
 augmentation part      -32.1245183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2622
  0.2622

  free energy =  -0.179973020970E+04  energy without entropy=  -0.179970976797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.2124: real time      1.2216
    ORTHCH:  cpu time      0.0860: real time      0.0864
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6516: real time      1.6639

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.1531328E-03  (-0.4011365E-03)
 number of electron    1200.0000055 magnetization 
 augmentation part      -32.1466364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3259
  0.5205  0.1314

  free energy =  -0.179973036283E+04  energy without entropy=  -0.179970456704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2437: real time      0.2452
  RMM-DIIS:  cpu time      0.7805: real time      0.7865
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2052: real time      1.2139

 eigenvalue-minimisations  :  1098
 total energy-change (2. order) : 0.1688442E-03  (-0.4223354E-04)
 number of electron    1200.0000055 magnetization 
 augmentation part      -32.1369663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4059
  0.5440  0.5440  0.1296

  free energy =  -0.179973019399E+04  energy without entropy=  -0.179970671181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2278: real time      0.2295
  RMM-DIIS:  cpu time      0.6699: real time      0.6747
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0270: real time      1.0342

 eigenvalue-minimisations  :   924
 total energy-change (2. order) : 0.2474756E-04  (-0.1422221E-04)
 number of electron    1200.0000055 magnetization 
 augmentation part      -32.1369663 magnetization 

  free energy =  -0.179973016924E+04  energy without entropy=  -0.179970658328E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5835: real time      0.5869
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.73016924 eV

  energy  without entropy=    -1799.70658328  energy(sigma->0) =    -1799.71837626
 
 d Force =-0.9318322E-01[-0.146E+00,-0.400E-01]  d Energy =-0.9295170E-01-0.232E-03
 d Force =-0.3738815E+01[-0.401E+01,-0.346E+01]  d Ewald  =-0.3738892E+01 0.761E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.932439    1.080879
  FORCE total and by dimension   18.721369    3.611004
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.730169  see above
  kinetic energy EKIN   =        11.501270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.228899 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1914: real time      0.1980
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135945.37 KBytes
  max/ min on nodes  :       7032.93       4321.88

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      9.6360: real time      9.7156


--------------------------------------- Iteration    514(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      3.0175: real time      3.0415
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1420: real time      3.1668

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.8348459E-01  (-0.2248946E-02)
 number of electron    1200.0000058 magnetization 
 augmentation part      -32.1324371 magnetization 

  free energy =  -0.179964670940E+04  energy without entropy=  -0.179962405027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1035: real time      0.1041
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2394: real time      0.2411
  RMM-DIIS:  cpu time      1.0228: real time      1.0298
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4858: real time      1.4957

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1851872E-02  (-0.1623263E-02)
 number of electron    1200.0000058 magnetization 
 augmentation part      -32.1509359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2094
  0.2094

  free energy =  -0.179964856127E+04  energy without entropy=  -0.179962179476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.2090: real time      1.2193
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6198: real time      1.6328

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.1751829E-04  (-0.3713825E-03)
 number of electron    1200.0000058 magnetization 
 augmentation part      -32.1284682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3218
  0.5174  0.1263

  free energy =  -0.179964857879E+04  energy without entropy=  -0.179962700594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0929: real time      0.0935
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2316: real time      0.2350
  RMM-DIIS:  cpu time      0.7901: real time      0.7955
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1835: real time      1.1932

 eigenvalue-minimisations  :  1105
 total energy-change (2. order) : 0.8942196E-04  (-0.4095838E-04)
 number of electron    1200.0000058 magnetization 
 augmentation part      -32.1284682 magnetization 

  free energy =  -0.179964848937E+04  energy without entropy=  -0.179962533931E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5848: real time      0.5881
    FORCOR:  cpu time      0.1016: 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  =     -1799.64848937 eV

  energy  without entropy=    -1799.62533931  energy(sigma->0) =    -1799.63691434
 
 d Force =-0.8198849E-01[-0.134E+00,-0.299E-01]  d Energy =-0.8167987E-01-0.309E-03
 d Force =-0.3808911E+01[-0.408E+01,-0.354E+01]  d Ewald  =-0.3808972E+01 0.609E-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     3.983878    1.090992
  FORCE total and by dimension   18.896537    3.659332
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.648489  see above
  kinetic energy EKIN   =        11.419563
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.228927 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1930: real time      0.2006
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135952.13 KBytes
  max/ min on nodes  :       7031.95       4321.20

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.7795: real time      8.8557


--------------------------------------- Iteration    515(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8049: real time      2.8259
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0654: real time      0.0657
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9441: real time      2.9661

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.6759231E-01  (-0.1719010E-02)
 number of electron    1200.0000054 magnetization 
 augmentation part      -32.1327467 magnetization 

  free energy =  -0.179958098648E+04  energy without entropy=  -0.179955843816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.0228: real time      1.0303
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4336: real time      1.4439

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1529055E-02  (-0.1972821E-02)
 number of electron    1200.0000054 magnetization 
 augmentation part      -32.1239641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5006
  0.5006

  free energy =  -0.179958251553E+04  energy without entropy=  -0.179956151116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.1598: real time      1.1679
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5721: real time      1.5828

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6618991E-03  (-0.4247604E-03)
 number of electron    1200.0000054 magnetization 
 augmentation part      -32.1476422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3680
  0.6059  0.1301

  free energy =  -0.179958317743E+04  energy without entropy=  -0.179955672726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.8707: real time      0.8767
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.2799: real time      1.2885

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.4551340E-03  (-0.6420450E-04)
 number of electron    1200.0000054 magnetization 
 augmentation part      -32.1296639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4558
  0.6196  0.6196  0.1280

  free energy =  -0.179958272230E+04  energy without entropy=  -0.179956047934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.6793: real time      0.6841
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0366: real time      1.0439

 eigenvalue-minimisations  :   947
 total energy-change (2. order) : 0.2592139E-04  (-0.2017397E-04)
 number of electron    1200.0000054 magnetization 
 augmentation part      -32.1296639 magnetization 

  free energy =  -0.179958269638E+04  energy without entropy=  -0.179956028019E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0492
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5848: real time      0.5880
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.58269638 eV

  energy  without entropy=    -1799.56028019  energy(sigma->0) =    -1799.57148828
 
 d Force =-0.6603964E-01[-0.117E+00,-0.153E-01]  d Energy =-0.6579299E-01-0.247E-03
 d Force =-0.3848542E+01[-0.412E+01,-0.358E+01]  d Ewald  =-0.3848589E+01 0.469E-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     3.943963    1.099178
  FORCE total and by dimension   19.038328    3.619746
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.582696  see above
  kinetic energy EKIN   =        11.353743
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.228954 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1924: real time      0.2005
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135955.28 KBytes
  max/ min on nodes  :       7031.45       4322.84

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      9.6134: real time      9.7057


--------------------------------------- Iteration    516(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7599: real time      2.7795
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8834: real time      2.9040

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.4794495E-01  (-0.2287126E-02)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.1251224 magnetization 

  free energy =  -0.179953477735E+04  energy without entropy=  -0.179951327261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.0216: real time      1.0288
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4349: real time      1.4446

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1470019E-02  (-0.1762361E-02)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.1235480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6628
  0.6628

  free energy =  -0.179953624737E+04  energy without entropy=  -0.179951549627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2299: real time      0.2313
  RMM-DIIS:  cpu time      1.2408: real time      1.2492
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6493: real time      1.6601

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.2874320E-03  (-0.3173026E-03)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.1308632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3911
  0.6074  0.1749

  free energy =  -0.179953653480E+04  energy without entropy=  -0.179951386826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      0.8000: real time      0.8057
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1597: real time      1.1676

 eigenvalue-minimisations  :  1126
 total energy-change (2. order) : 0.2220590E-04  (-0.4374282E-04)
 number of electron    1200.0000048 magnetization 
 augmentation part      -32.1308632 magnetization 

  free energy =  -0.179953651259E+04  energy without entropy=  -0.179951539168E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6255: real time      0.6289
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0632: real time      0.0634
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.53651259 eV

  energy  without entropy=    -1799.51539168  energy(sigma->0) =    -1799.52595214
 
 d Force =-0.4630161E-01[-0.963E-01, 0.372E-02]  d Energy =-0.4618378E-01-0.118E-03
 d Force =-0.3860641E+01[-0.413E+01,-0.360E+01]  d Ewald  =-0.3860668E+01 0.262E-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     3.895537    1.104501
  FORCE total and by dimension   19.130522    3.493013
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.536513  see above
  kinetic energy EKIN   =        11.307566
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.228947 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1912: real time      0.1982
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135947.52 KBytes
  max/ min on nodes  :       7029.64       4323.88

    ORTHCH:  cpu time      0.2247: real time      0.2259
     LOOP+:  cpu time      8.5279: real time      8.5959


--------------------------------------- Iteration    517(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7354: real time      2.7559
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8585: real time      2.8799

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2619447E-01  (-0.1782424E-02)
 number of electron    1200.0000045 magnetization 
 augmentation part      -32.1193272 magnetization 

  free energy =  -0.179951034033E+04  energy without entropy=  -0.179949061002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0509: real time      1.0580
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4632: real time      1.4731

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1318822E-02  (-0.2135818E-02)
 number of electron    1200.0000045 magnetization 
 augmentation part      -32.1239174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6579
  0.6579

  free energy =  -0.179951165915E+04  energy without entropy=  -0.179949020403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0620
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.2191: real time      1.2292
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6298: real time      1.6434

 eigenvalue-minimisations  :  1702
 total energy-change (2. order) :-0.6016799E-03  (-0.4021656E-03)
 number of electron    1200.0000045 magnetization 
 augmentation part      -32.1050004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4231
  0.6784  0.1678

  free energy =  -0.179951226083E+04  energy without entropy=  -0.179949584201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      0.8865: real time      0.8932
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.2964: real time      1.3057

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) : 0.3533146E-03  (-0.7109536E-04)
 number of electron    1200.0000045 magnetization 
 augmentation part      -32.1193314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5466
  0.7402  0.7402  0.1596

  free energy =  -0.179951190751E+04  energy without entropy=  -0.179949168650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2318: real time      0.2335
  RMM-DIIS:  cpu time      0.6974: real time      0.7024
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0571: real time      1.0646

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.5501694E-04  (-0.2546556E-04)
 number of electron    1200.0000045 magnetization 
 augmentation part      -32.1193314 magnetization 

  free energy =  -0.179951185250E+04  energy without entropy=  -0.179949165690E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6137: real time      0.6170
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.51185250 eV

  energy  without entropy=    -1799.49165690  energy(sigma->0) =    -1799.50175470
 
 d Force =-0.2468276E-01[-0.745E-01, 0.252E-01]  d Energy =-0.2466010E-01-0.227E-04
 d Force =-0.3849531E+01[-0.411E+01,-0.359E+01]  d Ewald  =-0.3849538E+01 0.695E-05


--------------------------------------------------------------------------------------------------------


    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     3.812753    1.106252
  FORCE total and by dimension   19.160844    3.280708
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.511852  see above
  kinetic energy EKIN   =        11.282894
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.228958 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1887: real time      0.1985
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135930.12 KBytes
  max/ min on nodes  :       7028.38       4323.69

    ORTHCH:  cpu time      0.2261: real time      0.2274
     LOOP+:  cpu time      9.6819: real time      9.7888


--------------------------------------- Iteration    518(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8000: real time      2.8195
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9253: real time      2.9456

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4219222E-02  (-0.1918623E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.1121307 magnetization 

  free energy =  -0.179950768829E+04  energy without entropy=  -0.179948890150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0229: real time      1.0302
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4357: real time      1.4456

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1448015E-02  (-0.1901620E-02)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.1037271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5398
  0.5398

  free energy =  -0.179950913631E+04  energy without entropy=  -0.179949309445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      1.2905: real time      1.2998
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7027: real time      1.7150

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.5986328E-03  (-0.4057533E-03)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.1280419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4200
  0.6824  0.1576

  free energy =  -0.179950973494E+04  energy without entropy=  -0.179948754880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      0.8535: real time      0.8595
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2663: real time      1.2748

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) : 0.4415720E-03  (-0.5873695E-04)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.1113309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4864
  0.6536  0.6536  0.1520

  free energy =  -0.179950929337E+04  energy without entropy=  -0.179949127562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2355: real time      0.2370
  RMM-DIIS:  cpu time      0.6848: real time      0.6898
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0488: real time      1.0562

 eigenvalue-minimisations  :   950
 total energy-change (2. order) : 0.2843124E-04  (-0.2242028E-04)
 number of electron    1200.0000039 magnetization 
 augmentation part      -32.1113309 magnetization 

  free energy =  -0.179950926494E+04  energy without entropy=  -0.179949116771E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5842: real time      0.5884
    FORCOR:  cpu time      0.1001: real time      0.1005
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.50926494 eV

  energy  without entropy=    -1799.49116771  energy(sigma->0) =    -1799.50021633
 
 d Force =-0.2629182E-02[-0.523E-01, 0.470E-01]  d Energy =-0.2587560E-02-0.416E-04
 d Force =-0.3818783E+01[-0.408E+01,-0.355E+01]  d Ewald  =-0.3818773E+01-0.101E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.683081    1.105075
  FORCE total and by dimension   19.140463    3.005909
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.509265  see above
  kinetic energy EKIN   =        11.280176
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.229089 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1836: real time      0.2331
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135925.39 KBytes
  max/ min on nodes  :       7025.89       4325.36

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      9.7142: real time      9.8337


--------------------------------------- Iteration    519(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8289: real time      2.8503
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9522: real time      2.9744

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.1615884E-01  (-0.2164926E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1040427 magnetization 

  free energy =  -0.179952545221E+04  energy without entropy=  -0.179950912092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1161: real time      0.1167
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2258: real time      0.2273
  RMM-DIIS:  cpu time      1.0218: real time      1.0292
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4845: real time      1.4946

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1714370E-02  (-0.1830442E-02)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1050548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5827
  0.5827

  free energy =  -0.179952716658E+04  energy without entropy=  -0.179951025744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0633
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.2091: real time      1.2184
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6197: real time      1.6349

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3326297E-03  (-0.3903010E-03)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1003793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3482
  0.4752  0.2212

  free energy =  -0.179952749921E+04  energy without entropy=  -0.179951184318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2305
  RMM-DIIS:  cpu time      0.8393: real time      0.8451
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1966: real time      1.2051

 eigenvalue-minimisations  :  1108
 total energy-change (2. order) : 0.1653447E-05  (-0.4028617E-04)
 number of electron    1200.0000031 magnetization 
 augmentation part      -32.1003793 magnetization 

  free energy =  -0.179952749756E+04  energy without entropy=  -0.179951093131E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0493
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5873: real time      0.5907
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.52749756 eV

  energy  without entropy=    -1799.51093131  energy(sigma->0) =    -1799.51921443
 
 d Force = 0.1806087E-01[-0.324E-01, 0.685E-01]  d Energy = 0.1823262E-01-0.172E-03
 d Force =-0.3776458E+01[-0.404E+01,-0.351E+01]  d Ewald  =-0.3776436E+01-0.211E-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     3.514692    1.100611
  FORCE total and by dimension   19.063141    2.902640
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.527498  see above
  kinetic energy EKIN   =        11.298039
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.229459 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1934: real time      0.2002
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135912.97 KBytes
  max/ min on nodes  :       7025.00       4325.63

    ORTHCH:  cpu time      0.2253: real time      0.2267
     LOOP+:  cpu time      8.6193: real time      8.7159


--------------------------------------- Iteration    520(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8723: real time      2.8940
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9977: real time      3.0203

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.3423566E-01  (-0.2836567E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0938168 magnetization 

  free energy =  -0.179956173487E+04  energy without entropy=  -0.179954710091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2348: real time      0.2363
  RMM-DIIS:  cpu time      1.1614: real time      1.1690
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5789: real time      1.5892

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1440994E-02  (-0.2103712E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0899009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6801
  0.6801

  free energy =  -0.179956317587E+04  energy without entropy=  -0.179955021633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0610
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.3929: real time      1.4032
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0490: real time      0.0493
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8031: real time      1.8169

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.5073553E-03  (-0.4349953E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.1044882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4412
  0.6843  0.1981

  free energy =  -0.179956368322E+04  energy without entropy=  -0.179954693624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      0.9107: real time      0.9177
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3201: real time      1.3297

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) : 0.1822332E-03  (-0.6320480E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0942245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7243
  0.9922  0.9922  0.1886

  free energy =  -0.179956350099E+04  energy without entropy=  -0.179954950159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2334: real time      0.2354
  RMM-DIIS:  cpu time      0.8228: real time      0.8289
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1849: real time      1.1938

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.5918070E-04  (-0.5031233E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0942245 magnetization 

  free energy =  -0.179956344181E+04  energy without entropy=  -0.179954929607E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5869: real time      0.5901
    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      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.56344181 eV

  energy  without entropy=    -1799.54929607  energy(sigma->0) =    -1799.55636894
 
 d Force = 0.3583126E-01[-0.152E-01, 0.868E-01]  d Energy = 0.3594425E-01-0.113E-03
 d Force =-0.3725675E+01[-0.400E+01,-0.345E+01]  d Ewald  =-0.3725661E+01-0.139E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.335535    1.093471
  FORCE total and by dimension   18.939481    2.791495
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.563442  see above
  kinetic energy EKIN   =        11.333588
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.229854 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   295.129
 mean temperature <T/S>/<1/S>  :   295.129

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1945: real time      0.2222
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135919.08 KBytes
  max/ min on nodes  :       7022.43       4327.67

    ORTHCH:  cpu time      0.2215: real time      0.2227
     LOOP+:  cpu time     10.2337: real time     10.3360


--------------------------------------- Iteration    521(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7508: real time      2.7699
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8740: real time      2.8939

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4792591E-01  (-0.2403020E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0848451 magnetization 

  free energy =  -0.179961142690E+04  energy without entropy=  -0.179959947544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0953: real time      0.0959
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2329: real time      0.2343
  RMM-DIIS:  cpu time      1.0268: real time      1.0338
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4771: real time      1.4867

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1311264E-02  (-0.1715307E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0822059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8178
  0.8178

  free energy =  -0.179961273816E+04  energy without entropy=  -0.179960134981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2347: real time      0.2364
  RMM-DIIS:  cpu time      1.2391: real time      1.2486
    ORTHCH:  cpu time      0.0783: real time      0.0786
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6758: real time      1.6881

 eigenvalue-minimisations  :  1770
 total energy-change (2. order) :-0.3437702E-03  (-0.3464840E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0887506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5181
  0.7642  0.2719

  free energy =  -0.179961308193E+04  energy without entropy=  -0.179959993107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2331: real time      0.2345
  RMM-DIIS:  cpu time      0.8045: real time      0.8100
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1644: real time      1.1722

 eigenvalue-minimisations  :  1118
 total energy-change (2. order) : 0.4070521E-04  (-0.4346318E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -32.0887506 magnetization 

  free energy =  -0.179961304123E+04  energy without entropy=  -0.179960143082E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5836: real time      0.5870
    FORCOR:  cpu time      0.1020: real time      0.1024
    FORHAR:  cpu time      0.0503: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.61304123 eV

  energy  without entropy=    -1799.60143082  energy(sigma->0) =    -1799.60723602
 
 d Force = 0.4960018E-01[-0.262E-02, 0.102E+00]  d Energy = 0.4959942E-01 0.761E-06
 d Force =-0.3672925E+01[-0.395E+01,-0.340E+01]  d Ewald  =-0.3672915E+01-0.106E-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     3.428492    1.083890
  FORCE total and by dimension   18.773527    2.732586
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.613041  see above
  kinetic energy EKIN   =        11.382832
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.230209 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.986
    WAVPRE:  cpu time      0.1848: real time      0.2348
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135927.68 KBytes
  max/ min on nodes  :       7022.17       4329.60

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.5320: real time      8.6422


--------------------------------------- Iteration    522(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      3.1147: real time      3.1360
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.2400: real time      3.2622

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.5582571E-01  (-0.1836511E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0725179 magnetization 

  free energy =  -0.179966890764E+04  energy without entropy=  -0.179965946936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0617
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0198: real time      1.0271
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4292: real time      1.4408

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1446964E-02  (-0.1488614E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0709803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4844
  0.4844

  free energy =  -0.179967035461E+04  energy without entropy=  -0.179966168578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0585
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.2171: real time      1.2260
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6248: real time      1.6364

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.2962798E-03  (-0.3491588E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0742994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3519
  0.3519  0.3519

  free energy =  -0.179967065089E+04  energy without entropy=  -0.179966114872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2261: real time      0.2275
  RMM-DIIS:  cpu time      0.7831: real time      0.7888
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1369: real time      1.1448

 eigenvalue-minimisations  :  1065
 total energy-change (2. order) :-0.1112349E-04  (-0.3340832E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0742994 magnetization 

  free energy =  -0.179967066201E+04  energy without entropy=  -0.179966151137E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5845: real time      0.5881
    FORCOR:  cpu time      0.1008: 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  =     -1799.67066201 eV

  energy  without entropy=    -1799.66151137  energy(sigma->0) =    -1799.66608669
 
 d Force = 0.5761254E-01[ 0.369E-02, 0.112E+00]  d Energy = 0.5762078E-01-0.824E-05
 d Force =-0.3621247E+01[-0.390E+01,-0.334E+01]  d Ewald  =-0.3621248E+01 0.800E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: 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     3.585438    1.072730
  FORCE total and by dimension   18.580237    2.736281
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.670662  see above
  kinetic energy EKIN   =        11.440050
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.230612 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1830: real time      0.2412
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135931.51 KBytes
  max/ min on nodes  :       7020.82       4330.59

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.7673: real time      8.9140


--------------------------------------- Iteration    523(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8948: real time      2.9155
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.0170: real time      3.0384

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5783006E-01  (-0.2131829E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0638251 magnetization 

  free energy =  -0.179972848095E+04  energy without entropy=  -0.179972123393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2471: real time      0.2487
  RMM-DIIS:  cpu time      1.0218: real time      1.0292
    ORTHCH:  cpu time      0.0584: real time      0.0588
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4519: real time      1.4623

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1666442E-02  (-0.1906065E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0575605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5220
  0.5220

  free energy =  -0.179973014739E+04  energy without entropy=  -0.179972443562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0115
    EDDIAG:  cpu time      0.2300: real time      0.2319
  RMM-DIIS:  cpu time      1.1979: real time      1.2082
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0010: real time      0.0050
    --------------------------------------------
      LOOP:  cpu time      1.6094: real time      1.6271

 eigenvalue-minimisations  :  1781
 total energy-change (2. order) :-0.3003799E-03  (-0.4068622E-03)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0628229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3849
  0.3849  0.3849

  free energy =  -0.179973044777E+04  energy without entropy=  -0.179972322785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2335: real time      0.2350
  RMM-DIIS:  cpu time      0.8447: real time      0.8508
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2066: real time      1.2150

 eigenvalue-minimisations  :  1185
 total energy-change (2. order) : 0.1815044E-04  (-0.4824885E-04)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0628229 magnetization 

  free energy =  -0.179973042962E+04  energy without entropy=  -0.179972384334E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6154: real time      0.6188
    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  =     -1799.73042962 eV

  energy  without entropy=    -1799.72384334  energy(sigma->0) =    -1799.72713648
 
 d Force = 0.5957803E-01[ 0.446E-02, 0.115E+00]  d Energy = 0.5976761E-01-0.190E-03
 d Force =-0.3571732E+01[-0.386E+01,-0.328E+01]  d Ewald  =-0.3571753E+01 0.208E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.672170    1.060435
  FORCE total and by dimension   18.367280    2.720122
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.730430  see above
  kinetic energy EKIN   =        11.499209
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.231221 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.985
    WAVPRE:  cpu time      0.1868: real time      0.2357
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135934.50 KBytes
  max/ min on nodes  :       7019.82       4332.61

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.6574: real time      8.7950


--------------------------------------- Iteration    524(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.9618: real time      2.9827
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0874: real time      3.1092

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5354307E-01  (-0.2291712E-02)
 number of electron    1200.0000038 magnetization 
 augmentation part      -32.0475752 magnetization 

  free energy =  -0.179978399084E+04  energy without entropy=  -0.179977972188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0534: real time      1.0604
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4637: real time      1.4733

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1630909E-02  (-0.2067898E-02)
 number of electron    1200.0000038 magnetization 
 augmentation part      -32.0491056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6881
  0.6881

  free energy =  -0.179978562175E+04  energy without entropy=  -0.179978152659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2339: real time      0.2355
  RMM-DIIS:  cpu time      1.1554: real time      1.1640
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5703: real time      1.5818

 eigenvalue-minimisations  :  1718
 total energy-change (2. order) :-0.3199092E-03  (-0.3803205E-03)
 number of electron    1200.0000038 magnetization 
 augmentation part      -32.0501194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7532
  0.7532  0.7532

  free energy =  -0.179978594166E+04  energy without entropy=  -0.179978169905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2343: real time      0.2357
  RMM-DIIS:  cpu time      0.8895: real time      0.8960
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2520: real time      1.2609

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) : 0.2243086E-04  (-0.5467511E-04)
 number of electron    1200.0000038 magnetization 
 augmentation part      -32.0501194 magnetization 

  free energy =  -0.179978591923E+04  energy without entropy=  -0.179978175207E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0682: real time      0.0685
    FORLOC:  cpu time      0.0574: real time      0.0575
    FORNL :  cpu time      0.5787: real time      0.5884
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.78591923 eV

  energy  without entropy=    -1799.78175207  energy(sigma->0) =    -1799.78383565
 
 d Force = 0.5548302E-01[-0.114E-02, 0.112E+00]  d Energy = 0.5548961E-01-0.659E-05
 d Force =-0.3525039E+01[-0.382E+01,-0.323E+01]  d Ewald  =-0.3525067E+01 0.279E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0899


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.683457    1.047802
  FORCE total and by dimension   18.148465    2.676081
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.785919  see above
  kinetic energy EKIN   =        11.554273
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.231646 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.1897: real time      0.2061
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135949.28 KBytes
  max/ min on nodes  :       7016.85       4332.85

    ORTHCH:  cpu time      0.2231: real time      0.2245
     LOOP+:  cpu time      8.7469: real time      8.8443


--------------------------------------- Iteration    525(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8706: real time      2.8923
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9940: real time      3.0166

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.4286445E-01  (-0.2265832E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0400515 magnetization 

  free energy =  -0.179982880611E+04  energy without entropy=  -0.179982642619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.0246: real time      1.0320
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4361: real time      1.4462

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1813240E-02  (-0.2305416E-02)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0377332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6946
  0.6946

  free energy =  -0.179983061935E+04  energy without entropy=  -0.179982855612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      1.1559: real time      1.1662
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5631: real time      1.5760

 eigenvalue-minimisations  :  1719
 total energy-change (2. order) :-0.3488387E-03  (-0.4303250E-03)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0380767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5985
  0.5985  0.5985

  free energy =  -0.179983096818E+04  energy without entropy=  -0.179982877928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      0.9053: real time      0.9118
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2628: real time      1.2719

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.3121619E-05  (-0.6067414E-04)
 number of electron    1200.0000035 magnetization 
 augmentation part      -32.0380767 magnetization 

  free energy =  -0.179983097131E+04  energy without entropy=  -0.179982884822E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5849: real time      0.5882
    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  =     -1799.83097131 eV

  energy  without entropy=    -1799.82884822  energy(sigma->0) =    -1799.82990977
 
 d Force = 0.4497212E-01[-0.132E-01, 0.103E+00]  d Energy = 0.4505208E-01-0.800E-04
 d Force =-0.3479941E+01[-0.378E+01,-0.318E+01]  d Ewald  =-0.3479981E+01 0.399E-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     3.623868    1.035521
  FORCE total and by dimension   17.935744    2.614350
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.830971  see above
  kinetic energy EKIN   =        11.598854
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.232117 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.1843: real time      0.2314
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135950.60 KBytes
  max/ min on nodes  :       7016.27       4334.42

    ORTHCH:  cpu time      0.2250: real time      0.2262
     LOOP+:  cpu time      8.5954: real time      8.7082


--------------------------------------- Iteration    526(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7361: real time      2.7562
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8609: real time      2.8818

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2681209E-01  (-0.2115670E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0261134 magnetization 

  free energy =  -0.179985778027E+04  energy without entropy=  -0.179985694299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0800: real time      0.0834
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.0662: real time      1.0735
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4989: real time      1.5118

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1390288E-02  (-0.2009696E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0272836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7741
  0.7741

  free energy =  -0.179985917056E+04  energy without entropy=  -0.179985847981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0620
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2335: real time      0.2351
  RMM-DIIS:  cpu time      1.1970: real time      1.2059
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6138: real time      1.6254

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.3614939E-03  (-0.4009654E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0280957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  0.7718  0.7718

  free energy =  -0.179985953205E+04  energy without entropy=  -0.179985880648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.8870: real time      0.8933
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2469: real time      1.2556

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) : 0.2614799E-04  (-0.4964120E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0280957 magnetization 

  free energy =  -0.179985950591E+04  energy without entropy=  -0.179985876857E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5852: real time      0.5889
    FORCOR:  cpu time      0.1004: real time      0.1007
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.85950591 eV

  energy  without entropy=    -1799.85876857  energy(sigma->0) =    -1799.85913724
 
 d Force = 0.2843466E-01[-0.311E-01, 0.880E-01]  d Energy = 0.2853460E-01-0.999E-04
 d Force =-0.3432597E+01[-0.373E+01,-0.313E+01]  d Ewald  =-0.3432637E+01 0.405E-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     3.489159    1.024469
  FORCE total and by dimension   17.744316    2.540136
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.859506  see above
  kinetic energy EKIN   =        11.626950
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.232556 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.985
    WAVPRE:  cpu time      0.1839: real time      0.2231
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135958.93 KBytes
  max/ min on nodes  :       7014.78       4337.72

    ORTHCH:  cpu time      0.2239: real time      0.2254
     LOOP+:  cpu time      8.5590: real time      8.6958


--------------------------------------- Iteration    527(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8363: real time      2.8574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9599: real time      2.9819

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4781284E-02  (-0.1796198E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0198559 magnetization 

  free energy =  -0.179986431334E+04  energy without entropy=  -0.179986415348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0618
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.0605: real time      1.0706
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4713: real time      1.4851

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1535601E-02  (-0.2093268E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0189284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7299
  0.7299

  free energy =  -0.179986584894E+04  energy without entropy=  -0.179986569211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0996: real time      0.1002
    SETDIJ:  cpu time      0.0215: real time      0.0216
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.1714: real time      1.1803
    ORTHCH:  cpu time      0.0574: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6310: real time      1.6428

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3633957E-03  (-0.4158687E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0186502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7134
  0.7134  0.7134

  free energy =  -0.179986621233E+04  energy without entropy=  -0.179986605446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2321: real time      0.2338
  RMM-DIIS:  cpu time      0.8984: real time      0.9052
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2594: real time      1.2689

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.1825619E-04  (-0.5627206E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0186502 magnetization 

  free energy =  -0.179986619408E+04  energy without entropy=  -0.179986603776E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5839: real time      0.5872
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.86619408 eV

  energy  without entropy=    -1799.86603776  energy(sigma->0) =    -1799.86611592
 
 d Force = 0.6589297E-02[-0.542E-01, 0.674E-01]  d Energy = 0.6688172E-02-0.989E-04
 d Force =-0.3378861E+01[-0.368E+01,-0.308E+01]  d Ewald  =-0.3378892E+01 0.305E-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     3.281422    1.015278
  FORCE total and by dimension   17.585129    2.445528
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.866194  see above
  kinetic energy EKIN   =        11.633271
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.232923 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1835: real time      0.2053
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135952.18 KBytes
  max/ min on nodes  :       7013.64       4339.60

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.6592: real time      8.7747


--------------------------------------- Iteration    528(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7590: real time      2.7785
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8832: real time      2.9036

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2125643E-01  (-0.2604825E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0092353 magnetization 

  free energy =  -0.179984495590E+04  energy without entropy=  -0.179984493803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0876
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.0230: real time      1.0303
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4639: real time      1.4738

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1593875E-02  (-0.1971053E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0108651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7269
  0.7269

  free energy =  -0.179984654978E+04  energy without entropy=  -0.179984653141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2755: real time      0.2957
  RMM-DIIS:  cpu time      1.2619: real time      1.2708
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7176: real time      1.7479

 eigenvalue-minimisations  :  1775
 total energy-change (2. order) :-0.3765312E-03  (-0.4029573E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0115593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  0.8008  0.8008

  free energy =  -0.179984692631E+04  energy without entropy=  -0.179984690702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2434: real time      0.2449
  RMM-DIIS:  cpu time      0.8873: real time      0.8935
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2596: real time      1.2681

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) : 0.1253519E-04  (-0.5373105E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0115593 magnetization 

  free energy =  -0.179984691377E+04  energy without entropy=  -0.179984689396E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5845: real time      0.5878
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.84691377 eV

  energy  without entropy=    -1799.84689396  energy(sigma->0) =    -1799.84690387
 
 d Force =-0.1944978E-01[-0.810E-01, 0.421E-01]  d Energy =-0.1928030E-01-0.169E-03
 d Force =-0.3312446E+01[-0.362E+01,-0.301E+01]  d Ewald  =-0.3312473E+01 0.263E-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     3.051641    1.009116
  FORCE total and by dimension   17.478400    2.289065
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.846914  see above
  kinetic energy EKIN   =        11.613648
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.233266 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1830: real time      0.2302
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135954.43 KBytes
  max/ min on nodes  :       7013.81       4343.62

    ORTHCH:  cpu time      0.2255: real time      0.2267
     LOOP+:  cpu time      8.6619: real time      8.8087


--------------------------------------- Iteration    529(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7509: real time      2.7710
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8748: real time      2.8959

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4990009E-01  (-0.2099588E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0058490 magnetization 

  free energy =  -0.179979702622E+04  energy without entropy=  -0.179979702466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0632
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2323: real time      0.2341
  RMM-DIIS:  cpu time      1.0237: real time      1.0310
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4397: real time      1.4511

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1742576E-02  (-0.2073065E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0050228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6916
  0.6916

  free energy =  -0.179979876879E+04  energy without entropy=  -0.179979876698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.2152: real time      1.2245
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6259: real time      1.6378

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4499186E-03  (-0.4837733E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0045399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7043
  0.7043  0.7043

  free energy =  -0.179979921871E+04  energy without entropy=  -0.179979921684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      0.9116: real time      0.9182
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2683: real time      1.2773

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.1818138E-05  (-0.5851762E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0045399 magnetization 

  free energy =  -0.179979921689E+04  energy without entropy=  -0.179979921505E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6308: real time      0.6344
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.79921689 eV

  energy  without entropy=    -1799.79921505  energy(sigma->0) =    -1799.79921597
 
 d Force =-0.4795681E-01[-0.110E+00, 0.139E-01]  d Energy =-0.4769688E-01-0.260E-03
 d Force =-0.3226750E+01[-0.353E+01,-0.293E+01]  d Ewald  =-0.3226768E+01 0.179E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: 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     3.012701    1.006307
  FORCE total and by dimension   17.429746    2.287502
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.799217  see above
  kinetic energy EKIN   =        11.565630
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.233587 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.992
    WAVPRE:  cpu time      0.1909: real time      0.1983
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135959.42 KBytes
  max/ min on nodes  :       7013.80       4346.25

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.5967: real time      8.6689


--------------------------------------- Iteration    530(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8284: real time      2.8489
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9520: real time      2.9733

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.7917595E-01  (-0.3134374E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9986779 magnetization 

  free energy =  -0.179972004276E+04  energy without entropy=  -0.179972004263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.0203: real time      1.0275
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4297: real time      1.4396

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1738157E-02  (-0.1905176E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9994225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6679
  0.6679

  free energy =  -0.179972178092E+04  energy without entropy=  -0.179972178078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2285: real time      0.2303
  RMM-DIIS:  cpu time      1.2147: real time      1.2254
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6257: real time      1.6394

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4036484E-03  (-0.4193500E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9996249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6911
  0.6911  0.6911

  free energy =  -0.179972218456E+04  energy without entropy=  -0.179972218442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2791: real time      0.2807
  RMM-DIIS:  cpu time      0.9051: real time      0.9118
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3125: real time      1.3216

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.1148548E-04  (-0.5178924E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -31.9996249 magnetization 

  free energy =  -0.179972219605E+04  energy without entropy=  -0.179972219590E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0482: real time      0.0485
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.6232: real time      0.6270
    FORCOR:  cpu time      0.1122: real time      0.1126
    FORHAR:  cpu time      0.0616: real time      0.0618
    MIXING:  cpu time      0.0034: real time      0.0034
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.72219605 eV

  energy  without entropy=    -1799.72219590  energy(sigma->0) =    -1799.72219598
 
 d Force =-0.7728504E-01[-0.139E+00,-0.154E-01]  d Energy =-0.7702084E-01-0.264E-03
 d Force =-0.3115275E+01[-0.341E+01,-0.282E+01]  d Ewald  =-0.3115282E+01 0.649E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0822: real time      0.0825


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.001781    1.007632
  FORCE total and by dimension   17.452705    2.383498
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.722196  see above
  kinetic energy EKIN   =        11.488410
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.233786 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   298.593
 mean temperature <T/S>/<1/S>  :   298.593

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1959: real time      0.2091
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135959.61 KBytes
  max/ min on nodes  :       7011.53       4349.20

    ORTHCH:  cpu time      0.2258: real time      0.2272
     LOOP+:  cpu time      8.7383: real time      8.8707


--------------------------------------- Iteration    531(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8625: real time      2.8851
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9870: real time      3.0104

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1072007E+00  (-0.2217754E-02)
 number of electron    1200.0000037 magnetization 
 augmentation part      -31.9966847 magnetization 

  free energy =  -0.179961498386E+04  energy without entropy=  -0.179961498385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0614
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.0224: real time      1.0295
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4367: real time      1.4465

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1565266E-02  (-0.1770160E-02)
 number of electron    1200.0000037 magnetization 
 augmentation part      -31.9954451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6536
  0.6536

  free energy =  -0.179961654913E+04  energy without entropy=  -0.179961654911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.2147: real time      1.2234
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0644: real time      0.0646
    MIXING:  cpu time      0.0046: real time      0.0047
    --------------------------------------------
      LOOP:  cpu time      1.6420: real time      1.6533

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3545407E-03  (-0.3807613E-03)
 number of electron    1200.0000037 magnetization 
 augmentation part      -31.9948588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6634
  0.6634  0.6634

  free energy =  -0.179961690367E+04  energy without entropy=  -0.179961690365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0794: real time      0.0800
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      0.8529: real time      0.8590
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2311: real time      1.2395

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.5377806E-06  (-0.4730628E-04)
 number of electron    1200.0000037 magnetization 
 augmentation part      -31.9948588 magnetization 

  free energy =  -0.179961690420E+04  energy without entropy=  -0.179961690419E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5824: real time      0.5913
    FORCOR:  cpu time      0.1007: 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  =     -1799.61690420 eV

  energy  without entropy=    -1799.61690419  energy(sigma->0) =    -1799.61690420
 
 d Force =-0.1055823E+00[-0.167E+00,-0.442E-01]  d Energy =-0.1052918E+00-0.291E-03
 d Force =-0.2971606E+01[-0.326E+01,-0.268E+01]  d Ewald  =-0.2971607E+01 0.247E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1146: real time      0.1151


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.026684    1.013281
  FORCE total and by dimension   17.550546    2.528433
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.616904  see above
  kinetic energy EKIN   =        11.383024
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.233880 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1923: real time      0.1987
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135957.23 KBytes
  max/ min on nodes  :       7007.72       4351.56

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.6775: real time      8.7530


--------------------------------------- Iteration    532(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7224: real time      2.7419
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8473: real time      2.8677

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1326491E+00  (-0.2079037E-02)
 number of electron    1200.0000045 magnetization 
 augmentation part      -31.9909099 magnetization 

  free energy =  -0.179948425461E+04  energy without entropy=  -0.179948425461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      1.0213: real time      1.0295
    ORTHCH:  cpu time      0.0552: real time      0.0556
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4343: real time      1.4452

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1636586E-02  (-0.1933927E-02)
 number of electron    1200.0000045 magnetization 
 augmentation part      -31.9916259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7030
  0.7030

  free energy =  -0.179948589120E+04  energy without entropy=  -0.179948589119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2354: real time      0.2370
  RMM-DIIS:  cpu time      1.2146: real time      1.2251
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6311: real time      1.6443

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4621592E-03  (-0.4816239E-03)
 number of electron    1200.0000045 magnetization 
 augmentation part      -31.9919068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  0.7704  0.7704

  free energy =  -0.179948635335E+04  energy without entropy=  -0.179948635335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2350: real time      0.2365
  RMM-DIIS:  cpu time      0.8949: real time      0.9015
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2583: real time      1.2672

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.6061891E-06  (-0.5867038E-04)
 number of electron    1200.0000045 magnetization 
 augmentation part      -31.9919068 magnetization 

  free energy =  -0.179948635396E+04  energy without entropy=  -0.179948635396E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5836: real time      0.5870
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.48635396 eV

  energy  without entropy=    -1799.48635396  energy(sigma->0) =    -1799.48635396
 
 d Force =-0.1307399E+00[-0.191E+00,-0.704E-01]  d Energy =-0.1305502E+00-0.190E-03
 d Force =-0.2789467E+01[-0.308E+01,-0.250E+01]  d Ewald  =-0.2789471E+01 0.388E-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     3.079138    1.022846
  FORCE total and by dimension   17.716219    2.660804
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.486354  see above
  kinetic energy EKIN   =        11.252608
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.233746 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.004
    WAVPRE:  cpu time      0.1839: real time      0.2397
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135955.94 KBytes
  max/ min on nodes  :       7005.59       4353.62

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.5082: real time      8.6281


--------------------------------------- Iteration    533(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.8063: real time      2.8270
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0651: real time      0.0654
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9464: real time      2.9680

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1525110E+00  (-0.3302832E-02)
 number of electron    1200.0000046 magnetization 
 augmentation part      -31.9911947 magnetization 

  free energy =  -0.179933384239E+04  energy without entropy=  -0.179933384239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0912
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0275: real time      1.0350
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4660: real time      1.4795

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1624478E-02  (-0.1907619E-02)
 number of electron    1200.0000046 magnetization 
 augmentation part      -31.9898392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7232
  0.7232

  free energy =  -0.179933546687E+04  energy without entropy=  -0.179933546687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0623
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.2505: real time      1.2610
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6613: real time      1.6744

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4028068E-03  (-0.4156587E-03)
 number of electron    1200.0000046 magnetization 
 augmentation part      -31.9891211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7566
  0.7566  0.7566

  free energy =  -0.179933586968E+04  energy without entropy=  -0.179933586968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8743: real time      0.8810
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2319: real time      1.2409

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.3654292E-05  (-0.5556076E-04)
 number of electron    1200.0000046 magnetization 
 augmentation part      -31.9891211 magnetization 

  free energy =  -0.179933587333E+04  energy without entropy=  -0.179933587333E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0385: real time      0.0387
    FORNL :  cpu time      0.5840: real time      0.5874
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.33587333 eV

  energy  without entropy=    -1799.33587333  energy(sigma->0) =    -1799.33587333
 
 d Force =-0.1507110E+00[-0.209E+00,-0.920E-01]  d Energy =-0.1504806E+00-0.230E-03
 d Force =-0.2563820E+01[-0.284E+01,-0.229E+01]  d Ewald  =-0.2563829E+01 0.830E-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     3.201066    1.035975
  FORCE total and by dimension   17.943616    2.778792
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.335873  see above
  kinetic energy EKIN   =        11.102337
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.233536 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.1835: real time      0.2176
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135940.77 KBytes
  max/ min on nodes  :       7003.55       4354.60

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.6473: real time      8.7753


--------------------------------------- Iteration    534(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0129: real time      0.0129
     EDDAV:  cpu time      2.9039: real time      2.9351
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0629: real time      0.0633
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0410: real time      3.0732

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1653231E+00  (-0.2350277E-02)
 number of electron    1200.0000038 magnetization 
 augmentation part      -31.9876870 magnetization 

  free energy =  -0.179917054658E+04  energy without entropy=  -0.179917054658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2642: real time      0.2659
  RMM-DIIS:  cpu time      1.0706: real time      1.0777
    ORTHCH:  cpu time      0.0567: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5146: real time      1.5258

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1524020E-02  (-0.1703862E-02)
 number of electron    1200.0000038 magnetization 
 augmentation part      -31.9878670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6828
  0.6828

  free energy =  -0.179917207060E+04  energy without entropy=  -0.179917207060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2329: real time      0.2345
  RMM-DIIS:  cpu time      1.2254: real time      1.2340
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6405: real time      1.6517

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3960574E-03  (-0.4079440E-03)
 number of electron    1200.0000038 magnetization 
 augmentation part      -31.9878985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6835
  0.6835  0.6835

  free energy =  -0.179917246666E+04  energy without entropy=  -0.179917246666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      0.8309: real time      0.8410
    ORTHCH:  cpu time      0.0579: real time      0.0583
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1898: real time      1.2024

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.9741270E-05  (-0.4555610E-04)
 number of electron    1200.0000038 magnetization 
 augmentation part      -31.9878985 magnetization 

  free energy =  -0.179917247640E+04  energy without entropy=  -0.179917247640E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0405: real time      0.0406
    FORNL :  cpu time      0.5831: real time      0.5863
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.17247640 eV

  energy  without entropy=    -1799.17247640  energy(sigma->0) =    -1799.17247640
 
 d Force =-0.1635948E+00[-0.220E+00,-0.107E+00]  d Energy =-0.1633969E+00-0.198E-03
 d Force =-0.2290735E+01[-0.256E+01,-0.202E+01]  d Ewald  =-0.2290753E+01 0.180E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.477324    1.051674
  FORCE total and by dimension   18.215520    2.875346
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.172476  see above
  kinetic energy EKIN   =        10.939272
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.233204 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.010
    WAVPRE:  cpu time      0.1892: real time      0.1995
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135920.58 KBytes
  max/ min on nodes  :       7000.70       4355.29

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.7253: real time      8.8126


--------------------------------------- Iteration    535(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7270: real time      2.7470
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0504: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8520: real time      2.8733

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1699394E+00  (-0.2392712E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9885909 magnetization 

  free energy =  -0.179900252724E+04  energy without entropy=  -0.179900252724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0848: real time      0.0853
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      1.0399: real time      1.0554
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4767: real time      1.4949

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1707356E-02  (-0.1916699E-02)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9874177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6797
  0.6797

  free energy =  -0.179900423460E+04  energy without entropy=  -0.179900423460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2339: real time      0.2354
  RMM-DIIS:  cpu time      1.2262: real time      1.2355
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6416: real time      1.6536

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4725551E-03  (-0.4841804E-03)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9868390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7398
  0.7398  0.7398

  free energy =  -0.179900470715E+04  energy without entropy=  -0.179900470715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2343: real time      0.2358
  RMM-DIIS:  cpu time      0.8864: real time      0.8929
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2480: real time      1.2569

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.9721625E-05  (-0.5683825E-04)
 number of electron    1200.0000024 magnetization 
 augmentation part      -31.9868390 magnetization 

  free energy =  -0.179900471687E+04  energy without entropy=  -0.179900471687E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5838: real time      0.5871
    FORCOR:  cpu time      0.1031: real time      0.1037
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.00471687 eV

  energy  without entropy=    -1799.00471687  energy(sigma->0) =    -1799.00471687
 
 d Force =-0.1679794E+00[-0.222E+00,-0.113E+00]  d Energy =-0.1677595E+00-0.220E-03
 d Force =-0.1968733E+01[-0.223E+01,-0.171E+01]  d Ewald  =-0.1968757E+01 0.244E-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     3.707909    1.068645
  FORCE total and by dimension   18.509473    2.955199
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.004717  see above
  kinetic energy EKIN   =        10.771877
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.232840 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.012
    WAVPRE:  cpu time      0.1834: real time      0.2183
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135928.34 KBytes
  max/ min on nodes  :       6998.84       4357.80

    ORTHCH:  cpu time      0.2225: real time      0.2244
     LOOP+:  cpu time      8.5579: real time      8.6645


--------------------------------------- Iteration    536(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.7095: real time      2.7296
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8353: real time      2.8564

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1646039E+00  (-0.2340692E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9872713 magnetization 

  free energy =  -0.179884010325E+04  energy without entropy=  -0.179884010325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      1.0217: real time      1.0288
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4347: real time      1.4459

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1492540E-02  (-0.1670125E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9871884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6839
  0.6839

  free energy =  -0.179884159579E+04  energy without entropy=  -0.179884159579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2334: real time      0.2352
  RMM-DIIS:  cpu time      1.2207: real time      1.2295
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6357: real time      1.6475

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3927593E-03  (-0.4010168E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9870304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  0.7573  0.7573

  free energy =  -0.179884198855E+04  energy without entropy=  -0.179884198855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2345: real time      0.2361
  RMM-DIIS:  cpu time      0.9082: real time      0.9145
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2712: real time      1.2799

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.1141754E-04  (-0.5149209E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -31.9870304 magnetization 

  free energy =  -0.179884199997E+04  energy without entropy=  -0.179884199997E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0502
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5834: real time      0.5869
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1798.84199997 eV

  energy  without entropy=    -1798.84199997  energy(sigma->0) =    -1798.84199997
 
 d Force =-0.1629450E+00[-0.215E+00,-0.111E+00]  d Energy =-0.1627169E+00-0.228E-03
 d Force =-0.1598997E+01[-0.185E+01,-0.135E+01]  d Ewald  =-0.1599031E+01 0.341E-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     3.879031    1.085542
  FORCE total and by dimension   18.802135    3.011981
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.842000  see above
  kinetic energy EKIN   =        10.609527
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.232473 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.013
    WAVPRE:  cpu time      0.1919: real time      0.1994
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135924.44 KBytes
  max/ min on nodes  :       6996.34       4359.72

    ORTHCH:  cpu time      0.2259: real time      0.2273
     LOOP+:  cpu time      8.5225: real time      8.5947


--------------------------------------- Iteration    537(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8235: real time      2.8447
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9466: real time      2.9688

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1498442E+00  (-0.2310839E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9892198 magnetization 

  free energy =  -0.179869214430E+04  energy without entropy=  -0.179869214430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.0233: real time      1.0307
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4350: real time      1.4450

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1420675E-02  (-0.1555224E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9879983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6517
  0.6517

  free energy =  -0.179869356498E+04  energy without entropy=  -0.179869356498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.2415: real time      1.2505
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6511: real time      1.6628

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3527024E-03  (-0.3624447E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9873413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7123
  0.7123  0.7123

  free energy =  -0.179869391768E+04  energy without entropy=  -0.179869391768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.9022: real time      0.9118
    ORTHCH:  cpu time      0.0670: real time      0.0674
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2702: real time      1.2823

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.1097252E-04  (-0.4542278E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -31.9873413 magnetization 

  free energy =  -0.179869392865E+04  energy without entropy=  -0.179869392865E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0484: real time      0.0488
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5850: real time      0.5882
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.69392865 eV

  energy  without entropy=    -1798.69392865  energy(sigma->0) =    -1798.69392865
 
 d Force =-0.1482956E+00[-0.198E+00,-0.987E-01]  d Energy =-0.1480713E+00-0.224E-03
 d Force =-0.1186036E+01[-0.143E+01,-0.947E+00]  d Ewald  =-0.1186070E+01 0.341E-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     3.994181    1.100767
  FORCE total and by dimension   19.065844    3.042231
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.693929  see above
  kinetic energy EKIN   =        10.461781
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.232147 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.012
    WAVPRE:  cpu time      0.1920: real time      0.1991
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135925.07 KBytes
  max/ min on nodes  :       6995.41       4361.84

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.6555: real time      8.7414


--------------------------------------- Iteration    538(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7365: real time      2.7555
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8615: real time      2.8815

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1263878E+00  (-0.2468706E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9885741 magnetization 

  free energy =  -0.179856752987E+04  energy without entropy=  -0.179856752987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2331: real time      0.2347
  RMM-DIIS:  cpu time      1.0195: real time      1.0264
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4423

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1494327E-02  (-0.1620443E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9885533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6567
  0.6567

  free energy =  -0.179856902420E+04  energy without entropy=  -0.179856902420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2317: real time      0.2336
  RMM-DIIS:  cpu time      1.2592: real time      1.2678
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6718: real time      1.6833

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3948676E-03  (-0.4011825E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9884668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7101
  0.7101  0.7101

  free energy =  -0.179856941906E+04  energy without entropy=  -0.179856941906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.8484: real time      0.8551
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2088: real time      1.2178

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.1551710E-04  (-0.4678427E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -31.9884668 magnetization 

  free energy =  -0.179856943458E+04  energy without entropy=  -0.179856943458E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0679: real time      0.0683
    FORLOC:  cpu time      0.0436: real time      0.0537
    FORNL :  cpu time      0.6109: real time      0.6446
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.56943458 eV

  energy  without entropy=    -1798.56943458  energy(sigma->0) =    -1798.56943458
 
 d Force =-0.1246897E+00[-0.172E+00,-0.772E-01]  d Energy =-0.1244941E+00-0.196E-03
 d Force =-0.7378467E+00[-0.970E+00,-0.506E+00]  d Ewald  =-0.7378812E+00 0.345E-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     4.054818    1.113018
  FORCE total and by dimension   19.278034    3.041969
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.569435  see above
  kinetic energy EKIN   =        10.337548
  kin. lattice  EKIN_LAT=         0.000000  (temperature  267.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.231886 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.1922: real time      0.1997
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135934.12 KBytes
  max/ min on nodes  :       6994.59       4360.90

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.5693: real time      8.6769


--------------------------------------- Iteration    539(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7198: real time      2.7405
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8431: real time      2.8647

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.9539005E-01  (-0.2634827E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9906837 magnetization 

  free energy =  -0.179847402901E+04  energy without entropy=  -0.179847402901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2316: real time      0.2330
  RMM-DIIS:  cpu time      1.0216: real time      1.0291
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4334: real time      1.4436

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1578687E-02  (-0.1711575E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9898520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6673
  0.6673

  free energy =  -0.179847560770E+04  energy without entropy=  -0.179847560770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2297: real time      0.2314
  RMM-DIIS:  cpu time      1.2204: real time      1.2293
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6300: real time      1.6416

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4241496E-03  (-0.4258338E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9893086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7332
  0.7332  0.7332

  free energy =  -0.179847603185E+04  energy without entropy=  -0.179847603185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2324: real time      0.2340
  RMM-DIIS:  cpu time      0.8597: real time      0.8658
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2185: real time      1.2271

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.1567719E-04  (-0.4779076E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9893086 magnetization 

  free energy =  -0.179847604753E+04  energy without entropy=  -0.179847604753E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0519
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5834: real time      0.5867
    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  =     -1798.47604753 eV

  energy  without entropy=    -1798.47604753  energy(sigma->0) =    -1798.47604753
 
 d Force =-0.9355405E-01[-0.139E+00,-0.478E-01]  d Energy =-0.9338705E-01-0.167E-03
 d Force =-0.2655525E+00[-0.494E+00,-0.376E-01]  d Ewald  =-0.2655737E+00 0.213E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.053156    1.121115
  FORCE total and by dimension   19.418282    3.012380
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.476048  see above
  kinetic energy EKIN   =        10.244310
  kin. lattice  EKIN_LAT=         0.000000  (temperature  265.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.231738 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1854: real time      0.2346
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135932.58 KBytes
  max/ min on nodes  :       6994.38       4361.85

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.4624: real time      8.5741


--------------------------------------- Iteration    540(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.8331: real time      2.8534
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9577: real time      2.9790

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5900403E-01  (-0.2382648E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9906887 magnetization 

  free energy =  -0.179841702782E+04  energy without entropy=  -0.179841702782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0868
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      1.0232: real time      1.0304
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0617: real time      0.0620
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.4695: real time      1.4827

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1459075E-02  (-0.1573135E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9908935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6594
  0.6594

  free energy =  -0.179841848689E+04  energy without entropy=  -0.179841848689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0885: real time      0.0891
    SETDIJ:  cpu time      0.0116: real time      0.0118
    EDDIAG:  cpu time      0.2502: real time      0.2519
  RMM-DIIS:  cpu time      1.2203: real time      1.2294
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6799: real time      1.6920

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3820384E-03  (-0.3848281E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9908966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6935
  0.6935  0.6935

  free energy =  -0.179841886893E+04  energy without entropy=  -0.179841886893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0141
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.8416: real time      0.8477
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1988: real time      1.2103

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.1736827E-04  (-0.4405123E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -31.9908966 magnetization 

  free energy =  -0.179841888630E+04  energy without entropy=  -0.179841888630E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5863: real time      0.5898
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.41888630 eV

  energy  without entropy=    -1798.41888630  energy(sigma->0) =    -1798.41888630
 
 d Force =-0.5737675E-01[-0.102E+00,-0.124E-01]  d Energy =-0.5716122E-01-0.216E-03
 d Force = 0.2169977E+00[-0.991E-02, 0.444E+00]  d Ewald  = 0.2170054E+00-0.769E-05


--------------------------------------------------------------------------------------------------------


    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     4.003666    1.124450
  FORCE total and by dimension   19.476043    2.953387
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.418886  see above
  kinetic energy EKIN   =        10.187073
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.231813 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   277.599
 mean temperature <T/S>/<1/S>  :   277.599

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1916: real time      0.2417
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135928.78 KBytes
  max/ min on nodes  :       6994.94       4359.93

    ORTHCH:  cpu time      0.2217: real time      0.2234
     LOOP+:  cpu time      8.6513: real time      8.7689


--------------------------------------- Iteration    541(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      3.0142: real time      3.0398
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.1376: real time      3.1641

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2054150E-01  (-0.2142908E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9928448 magnetization 

  free energy =  -0.179839832743E+04  energy without entropy=  -0.179839832743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0627
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0232: real time      1.0305
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4372: real time      1.4481

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1269646E-02  (-0.1381242E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9925676 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6607
  0.6607

  free energy =  -0.179839959708E+04  energy without entropy=  -0.179839959708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.2219: real time      1.2305
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6322: real time      1.6433

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.3470333E-03  (-0.3520046E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9923775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7280
  0.7280  0.7280

  free energy =  -0.179839994411E+04  energy without entropy=  -0.179839994411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.8217: real time      0.8274
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1799: real time      1.1878

 eigenvalue-minimisations  :  1140
 total energy-change (2. order) :-0.1143401E-04  (-0.3891781E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -31.9923775 magnetization 

  free energy =  -0.179839995555E+04  energy without entropy=  -0.179839995555E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5820: real time      0.5854
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.39995555 eV

  energy  without entropy=    -1798.39995555  energy(sigma->0) =    -1798.39995555
 
 d Force =-0.1917021E-01[-0.640E-01, 0.257E-01]  d Energy =-0.1893075E-01-0.239E-03
 d Force = 0.6937788E+00[ 0.464E+00, 0.923E+00]  d Ewald  = 0.6938094E+00-0.307E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.1043


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.905819    1.122285
  FORCE total and by dimension   19.438545    2.884488
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.399956  see above
  kinetic energy EKIN   =        10.167845
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.232111 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1852: real time      0.2282
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135944.52 KBytes
  max/ min on nodes  :       6994.73       4359.59

    ORTHCH:  cpu time      0.3021: real time      0.3037
     LOOP+:  cpu time      8.8009: real time      8.9376


--------------------------------------- Iteration    542(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0617
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.9382: real time      2.9602
       DOS:  cpu time      0.0013: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0614: real time      3.0858

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1629620E-01  (-0.2606612E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9932909 magnetization 

  free energy =  -0.179841624031E+04  energy without entropy=  -0.179841624031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0906: real time      0.0912
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      1.5570: real time      1.5653
    ORTHCH:  cpu time      0.0659: real time      0.0663
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.0083: real time      2.0193

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1391253E-02  (-0.1511918E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9939036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6873
  0.6873

  free energy =  -0.179841763156E+04  energy without entropy=  -0.179841763156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0616
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2259: real time      0.2274
  RMM-DIIS:  cpu time      1.2178: real time      1.2259
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0518: real time      0.0522
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6270: real time      1.6379

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3517312E-03  (-0.3549135E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9941551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7423
  0.7423  0.7423

  free energy =  -0.179841798329E+04  energy without entropy=  -0.179841798329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      0.8293: real time      0.8355
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1873: real time      1.1959

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.1600902E-04  (-0.4387739E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -31.9941551 magnetization 

  free energy =  -0.179841799930E+04  energy without entropy=  -0.179841799930E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5853: real time      0.5885
    FORCOR:  cpu time      0.1012: real time      0.1015
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.41799930 eV

  energy  without entropy=    -1798.41799930  energy(sigma->0) =    -1798.41799930
 
 d Force = 0.1778946E-01[-0.280E-01, 0.635E-01]  d Energy = 0.1804376E-01-0.254E-03
 d Force = 0.1148215E+01[ 0.913E+00, 0.138E+01]  d Ewald  = 0.1148285E+01-0.698E-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     3.768217    1.114703
  FORCE total and by dimension   19.307219    2.970955
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0003

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.417999  see above
  kinetic energy EKIN   =        10.185381
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.232618 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1915: real time      0.2009
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135945.21 KBytes
  max/ min on nodes  :       6994.31       4359.84

    ORTHCH:  cpu time      0.2218: real time      0.2229
     LOOP+:  cpu time      9.2275: real time      9.3250


--------------------------------------- Iteration    543(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0588
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8171: real time      2.8370
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9381: real time      2.9589

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.4874637E-01  (-0.1764996E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9954619 magnetization 

  free energy =  -0.179846672966E+04  energy without entropy=  -0.179846672966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0619
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.0225: real time      1.0295
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4339: real time      1.4451

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1302784E-02  (-0.1382897E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9958014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6459
  0.6459

  free energy =  -0.179846803245E+04  energy without entropy=  -0.179846803245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.2763: real time      1.2851
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6883: real time      1.6996

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.3740323E-03  (-0.3780155E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9959300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6603
  0.6603  0.6603

  free energy =  -0.179846840648E+04  energy without entropy=  -0.179846840648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      0.8074: real time      0.8129
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1672: real time      1.1750

 eigenvalue-minimisations  :  1132
 total energy-change (2. order) :-0.1683738E-04  (-0.3684371E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -31.9959300 magnetization 

  free energy =  -0.179846842332E+04  energy without entropy=  -0.179846842332E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.6308: real time      0.6342
    FORCOR:  cpu time      0.1002: real time      0.1005
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.46842332 eV

  energy  without entropy=    -1798.46842332  energy(sigma->0) =    -1798.46842332
 
 d Force = 0.5013698E-01[ 0.271E-02, 0.976E-01]  d Energy = 0.5042402E-01-0.287E-03
 d Force = 0.1564575E+01[ 0.132E+01, 0.181E+01]  d Ewald  = 0.1564667E+01-0.921E-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     3.761982    1.102527
  FORCE total and by dimension   19.096329    3.010554
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.468423  see above
  kinetic energy EKIN   =        10.235100
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.233323 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1919: real time      0.1999
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135939.43 KBytes
  max/ min on nodes  :       6995.08       4359.89

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.6191: real time      8.6879


--------------------------------------- Iteration    544(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7045: real time      2.7248
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8293: real time      2.8505

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.7380576E-01  (-0.2181712E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9966517 magnetization 

  free energy =  -0.179854221224E+04  energy without entropy=  -0.179854221223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      1.0700: real time      1.0768
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4817: real time      1.4911

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1338213E-02  (-0.1433784E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9975632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6464
  0.6464

  free energy =  -0.179854355046E+04  energy without entropy=  -0.179854355045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.2856: real time      1.2968
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0693: real time      0.0697
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7144: real time      1.7282

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.3330791E-03  (-0.3373662E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9979756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6722
  0.6722  0.6722

  free energy =  -0.179854388354E+04  energy without entropy=  -0.179854388353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0820: real time      0.0831
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.8326: real time      0.8389
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2129: real time      1.2221

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.1554978E-04  (-0.4021043E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -31.9979756 magnetization 

  free energy =  -0.179854389909E+04  energy without entropy=  -0.179854389908E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5843: real time      0.5879
    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  =     -1798.54389909 eV

  energy  without entropy=    -1798.54389908  energy(sigma->0) =    -1798.54389908
 
 d Force = 0.7513307E-01[ 0.254E-01, 0.125E+00]  d Energy = 0.7547577E-01-0.343E-03
 d Force = 0.1930087E+01[ 0.167E+01, 0.219E+01]  d Ewald  = 0.1930203E+01-0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.696470    1.087094
  FORCE total and by dimension   18.829019    3.013561
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.543899  see above
  kinetic energy EKIN   =        10.309703
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.234196 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1915: real time      0.1980
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135937.84 KBytes
  max/ min on nodes  :       6994.17       4358.02

    ORTHCH:  cpu time      0.2442: real time      0.2456
     LOOP+:  cpu time      8.6047: real time      8.6744


--------------------------------------- Iteration    545(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0720: real time      0.0725
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7322: real time      2.7521
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8677: real time      2.8885

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8966804E-01  (-0.1855538E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9989424 magnetization 

  free energy =  -0.179863355158E+04  energy without entropy=  -0.179863355152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2353: real time      0.2370
  RMM-DIIS:  cpu time      1.0723: real time      1.0796
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4900: real time      1.5001

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1201126E-02  (-0.1313154E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -31.9998033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6502
  0.6502

  free energy =  -0.179863475271E+04  energy without entropy=  -0.179863475265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2317: real time      0.2331
  RMM-DIIS:  cpu time      1.2562: real time      1.2653
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6667: real time      1.6784

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3009786E-03  (-0.3054053E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0001344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7321
  0.7321  0.7321

  free energy =  -0.179863505368E+04  energy without entropy=  -0.179863505363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2336: real time      0.2352
  RMM-DIIS:  cpu time      0.8039: real time      0.8093
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1647: real time      1.1725

 eigenvalue-minimisations  :  1126
 total energy-change (2. order) :-0.1101320E-04  (-0.3640329E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0001344 magnetization 

  free energy =  -0.179863506470E+04  energy without entropy=  -0.179863506464E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5827: real time      0.5893
    FORCOR:  cpu time      0.1002: real time      0.1092
    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  =     -1798.63506470 eV

  energy  without entropy=    -1798.63506464  energy(sigma->0) =    -1798.63506467
 
 d Force = 0.9087579E-01[ 0.384E-01, 0.143E+00]  d Energy = 0.9116561E-01-0.290E-03
 d Force = 0.2236136E+01[ 0.197E+01, 0.250E+01]  d Ewald  = 0.2236245E+01-0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.528610    1.070054
  FORCE total and by dimension   18.533887    2.979703
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.635065  see above
  kinetic energy EKIN   =        10.400005
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.235060 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1832: real time      0.2212
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135933.96 KBytes
  max/ min on nodes  :       6992.12       4357.03

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.5230: real time      8.6335


--------------------------------------- Iteration    546(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7371: real time      2.7564
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8605: real time      2.8806

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.9531404E-01  (-0.1816315E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0008283 magnetization 

  free energy =  -0.179873036773E+04  energy without entropy=  -0.179873036736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0189: real time      1.0259
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4311: real time      1.4407

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1272623E-02  (-0.1426503E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0022254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6576
  0.6576

  free energy =  -0.179873164035E+04  energy without entropy=  -0.179873163995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0112
    EDDIAG:  cpu time      0.2292: real time      0.2310
  RMM-DIIS:  cpu time      1.2135: real time      1.2220
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6250: real time      1.6366

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3268438E-03  (-0.3348684E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0027842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7619
  0.7619  0.7619

  free energy =  -0.179873196719E+04  energy without entropy=  -0.179873196681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.8321: real time      0.8377
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1895: real time      1.1973

 eigenvalue-minimisations  :  1146
 total energy-change (2. order) :-0.5383306E-05  (-0.4069923E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0027842 magnetization 

  free energy =  -0.179873197258E+04  energy without entropy=  -0.179873197221E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5826: real time      0.5858
    FORCOR:  cpu time      0.1013: 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  =     -1798.73197258 eV

  energy  without entropy=    -1798.73197221  energy(sigma->0) =    -1798.73197239
 
 d Force = 0.9661425E-01[ 0.415E-01, 0.152E+00]  d Energy = 0.9690788E-01-0.294E-03
 d Force = 0.2479400E+01[ 0.220E+01, 0.276E+01]  d Ewald  = 0.2479491E+01-0.910E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.272473    1.053444
  FORCE total and by dimension   18.246193    2.915424
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.731973  see above
  kinetic energy EKIN   =        10.496075
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.235898 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1917: real time      0.1988
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135934.95 KBytes
  max/ min on nodes  :       6991.80       4356.23

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.4494: real time      8.5157


--------------------------------------- Iteration    547(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.9389: real time      2.9592
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0673: real time      0.0676
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0798: real time      3.1010

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.9102986E-01  (-0.1689966E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0039471 magnetization 

  free energy =  -0.179882299705E+04  energy without entropy=  -0.179882299459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0804: real time      0.0841
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2448: real time      0.2463
  RMM-DIIS:  cpu time      1.0995: real time      1.1101
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5466: real time      1.5630

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1620459E-02  (-0.1737312E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0051820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6357
  0.6357

  free energy =  -0.179882461751E+04  energy without entropy=  -0.179882461494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.2434: real time      1.2521
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6544: real time      1.6656

 eigenvalue-minimisations  :  1831
 total energy-change (2. order) :-0.4717678E-03  (-0.4768693E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0057151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7386
  0.7386  0.7386

  free energy =  -0.179882508927E+04  energy without entropy=  -0.179882508678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.8320: real time      0.8377
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1902: real time      1.1983

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.1943451E-04  (-0.4563961E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0057151 magnetization 

  free energy =  -0.179882510871E+04  energy without entropy=  -0.179882510630E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0522
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6347: real time      0.6385
    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  =     -1798.82510871 eV

  energy  without entropy=    -1798.82510630  energy(sigma->0) =    -1798.82510751
 
 d Force = 0.9290905E-01[ 0.354E-01, 0.150E+00]  d Energy = 0.9313613E-01-0.227E-03
 d Force = 0.2661802E+01[ 0.237E+01, 0.295E+01]  d Ewald  = 0.2661856E+01-0.539E-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     2.945853    1.039210
  FORCE total and by dimension   17.999651    2.827103
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.825109  see above
  kinetic energy EKIN   =        10.588540
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.236569 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1862: real time      0.2441
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135936.46 KBytes
  max/ min on nodes  :       6992.77       4355.08

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.8616: real time      8.9870


--------------------------------------- Iteration    548(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0207: real time      0.0208
     EDDAV:  cpu time      2.8305: real time      2.8516
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9636: real time      2.9857

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7984569E-01  (-0.2901046E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0071039 magnetization 

  free energy =  -0.179890493496E+04  energy without entropy=  -0.179890491973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0620
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.0213: real time      1.0289
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4318: real time      1.4432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1691479E-02  (-0.1797411E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0083874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6646
  0.6646

  free energy =  -0.179890662644E+04  energy without entropy=  -0.179890661011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.2181: real time      1.2265
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6293: real time      1.6402

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4069088E-03  (-0.4074048E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0090620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7115
  0.7115  0.7115

  free energy =  -0.179890703335E+04  energy without entropy=  -0.179890701756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      0.8550: real time      0.8612
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2116: real time      1.2202

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.2537821E-04  (-0.5204419E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0090620 magnetization 

  free energy =  -0.179890705873E+04  energy without entropy=  -0.179890704352E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.5846: real time      0.5880
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.90705873 eV

  energy  without entropy=    -1798.90704352  energy(sigma->0) =    -1798.90705113
 
 d Force = 0.8162379E-01[ 0.224E-01, 0.141E+00]  d Energy = 0.8195002E-01-0.326E-03
 d Force = 0.2790670E+01[ 0.249E+01, 0.309E+01]  d Ewald  = 0.2790669E+01 0.686E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.023396    1.028714
  FORCE total and by dimension   17.817842    2.942808
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.907059  see above
  kinetic energy EKIN   =        10.669863
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.237196 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1918: real time      0.1990
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135935.26 KBytes
  max/ min on nodes  :       6992.93       4351.98

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.5845: real time      8.6546


--------------------------------------- Iteration    549(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8424: real time      2.8632
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9673: real time      2.9889

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6369371E-01  (-0.2160847E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0113855 magnetization 

  free energy =  -0.179897072706E+04  energy without entropy=  -0.179897063990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0834
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2353: real time      0.2367
  RMM-DIIS:  cpu time      1.0228: real time      1.0299
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4641: real time      1.4740

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1529234E-02  (-0.1590304E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0124853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6143
  0.6143

  free energy =  -0.179897225629E+04  energy without entropy=  -0.179897216777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2336: real time      0.2350
  RMM-DIIS:  cpu time      1.2250: real time      1.2336
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6388: real time      1.6499

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3797935E-03  (-0.3822154E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0130324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6355
  0.6355  0.6355

  free energy =  -0.179897263609E+04  energy without entropy=  -0.179897255007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2336: real time      0.2353
  RMM-DIIS:  cpu time      0.8269: real time      0.8329
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.1893: real time      1.1980

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.2821430E-04  (-0.4447640E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0130324 magnetization 

  free energy =  -0.179897266430E+04  energy without entropy=  -0.179897258024E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5823: real time      0.5856
    FORCOR:  cpu time      0.1002: real time      0.1007
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.97266430 eV

  energy  without entropy=    -1798.97258024  energy(sigma->0) =    -1798.97262227
 
 d Force = 0.6538426E-01[ 0.530E-02, 0.125E+00]  d Energy = 0.6560558E-01-0.221E-03
 d Force = 0.2876413E+01[ 0.257E+01, 0.318E+01]  d Ewald  = 0.2876353E+01 0.602E-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     3.446100    1.022841
  FORCE total and by dimension   17.716120    3.372871
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.972664  see above
  kinetic energy EKIN   =        10.735112
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.237552 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-1.000
    WAVPRE:  cpu time      0.1845: real time      0.2403
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135945.51 KBytes
  max/ min on nodes  :       6994.46       4351.80

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.5953: real time      8.7119


--------------------------------------- Iteration    550(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6982: real time      2.7182
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8231: real time      2.8440

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4557179E-01  (-0.2079025E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0167279 magnetization 

  free energy =  -0.179901820788E+04  energy without entropy=  -0.179901781474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0620
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2364: real time      0.2379
  RMM-DIIS:  cpu time      1.0600: real time      1.0672
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0714: real time      0.0718
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4986: real time      1.5098

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1564051E-02  (-0.1666850E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0172475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6074
  0.6074

  free energy =  -0.179901977193E+04  energy without entropy=  -0.179901939066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2369: real time      0.2385
  RMM-DIIS:  cpu time      1.2275: real time      1.2367
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6463: real time      1.6582

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.3885212E-03  (-0.3960039E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0174793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6804
  0.6804  0.6804

  free energy =  -0.179902016045E+04  energy without entropy=  -0.179901979077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2347: real time      0.2362
  RMM-DIIS:  cpu time      0.9025: real time      0.9087
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2649: real time      1.2735

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.1520038E-04  (-0.4730221E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0174793 magnetization 

  free energy =  -0.179902017565E+04  energy without entropy=  -0.179901981129E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.5816: real time      0.5857
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.02017565 eV

  energy  without entropy=    -1799.01981129  energy(sigma->0) =    -1799.01999347
 
 d Force = 0.4729584E-01[-0.127E-01, 0.107E+00]  d Energy = 0.4751135E-01-0.216E-03
 d Force = 0.2931473E+01[ 0.262E+01, 0.324E+01]  d Ewald  = 0.2931362E+01 0.112E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.1065


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.872118    1.020988
  FORCE total and by dimension   17.684029    3.812747
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.020176  see above
  kinetic energy EKIN   =        10.782419
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.237756 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   270.564
 mean temperature <T/S>/<1/S>  :   270.564

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.004
    WAVPRE:  cpu time      0.1949: real time      0.2294
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135940.85 KBytes
  max/ min on nodes  :       6995.69       4347.51

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.5778: real time      8.7039


--------------------------------------- Iteration    551(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7330: real time      2.7530
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0547: real time      0.0549
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8601: real time      2.8810

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2825729E-01  (-0.2263325E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0222090 magnetization 

  free energy =  -0.179904841774E+04  energy without entropy=  -0.179904717662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2882: real time      0.2900
  RMM-DIIS:  cpu time      1.0686: real time      1.0764
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5389: real time      1.5496

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1697959E-02  (-0.1806141E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0225695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6291
  0.6291

  free energy =  -0.179905011570E+04  energy without entropy=  -0.179904896086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.2499: real time      1.2589
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6601: real time      1.6718

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.4504928E-03  (-0.4531925E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0228914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7474
  0.7474  0.7474

  free energy =  -0.179905056619E+04  energy without entropy=  -0.179904943266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0620
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      0.8561: real time      0.8623
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2151: real time      1.2248

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.2216474E-04  (-0.5169270E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0228914 magnetization 

  free energy =  -0.179905058836E+04  energy without entropy=  -0.179904946698E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.6184: real time      0.6218
    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  =     -1799.05058836 eV

  energy  without entropy=    -1799.04946698  energy(sigma->0) =    -1799.05002767
 
 d Force = 0.3016923E-01[-0.290E-01, 0.894E-01]  d Energy = 0.3041270E-01-0.243E-03
 d Force = 0.2967503E+01[ 0.266E+01, 0.327E+01]  d Ewald  = 0.2967358E+01 0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0762


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.305974    1.021876
  FORCE total and by dimension   17.699416    4.254862
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.050588  see above
  kinetic energy EKIN   =        10.812698
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.237890 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.007
    WAVPRE:  cpu time      0.1897: real time      0.1996
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135945.80 KBytes
  max/ min on nodes  :       6996.25       4345.47

    ORTHCH:  cpu time      0.2234: real time      0.2248
     LOOP+:  cpu time      8.6504: real time      8.7232


--------------------------------------- Iteration    552(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.7959: real time      2.8159
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9215: real time      2.9424

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1374115E-01  (-0.2693350E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0278733 magnetization 

  free energy =  -0.179906430734E+04  energy without entropy=  -0.179906174230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0613
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.0224: real time      1.0296
    ORTHCH:  cpu time      0.0561: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4351: real time      1.4454

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1839376E-02  (-0.1959916E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0284732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6568
  0.6568

  free energy =  -0.179906614672E+04  energy without entropy=  -0.179906364033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.2592: real time      1.2685
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6699: real time      1.6818

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4812731E-03  (-0.4855079E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0288546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6733
  0.6733  0.6733

  free energy =  -0.179906662799E+04  energy without entropy=  -0.179906415824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.8689: real time      0.8750
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2245: real time      1.2329

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.2652701E-04  (-0.5736087E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0288546 magnetization 

  free energy =  -0.179906665452E+04  energy without entropy=  -0.179906419574E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5860: real time      0.5894
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.06665452 eV

  energy  without entropy=    -1799.06419574  energy(sigma->0) =    -1799.06542513
 
 d Force = 0.1589141E-01[-0.421E-01, 0.739E-01]  d Energy = 0.1606616E-01-0.175E-03
 d Force = 0.2994091E+01[ 0.269E+01, 0.330E+01]  d Ewald  = 0.2993922E+01 0.170E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.605931    1.023959
  FORCE total and by dimension   17.735491    4.557734
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.066655  see above
  kinetic energy EKIN   =        10.828737
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.237918 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.1889: real time      0.1974
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135943.89 KBytes
  max/ min on nodes  :       6998.02       4342.83

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.5940: real time      8.6636


--------------------------------------- Iteration    553(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.6875: real time      2.7069
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8121: real time      2.8323

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2875334E-02  (-0.3585434E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0342969 magnetization 

  free energy =  -0.179906950332E+04  energy without entropy=  -0.179906541953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0586
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2356: real time      0.2371
  RMM-DIIS:  cpu time      1.0207: real time      1.0279
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0520: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4372: real time      1.4471

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1864879E-02  (-0.1945087E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0355260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6453
  0.6453

  free energy =  -0.179907136820E+04  energy without entropy=  -0.179906701755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2351: real time      0.2365
  RMM-DIIS:  cpu time      1.2184: real time      1.2270
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6362: real time      1.6473

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4473915E-03  (-0.4449087E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0353484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5891
  0.5891  0.5891

  free energy =  -0.179907181559E+04  energy without entropy=  -0.179906764838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2339: real time      0.2354
  RMM-DIIS:  cpu time      0.8649: real time      0.8710
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2273: real time      1.2358

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.4364597E-04  (-0.5807054E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0353484 magnetization 

  free energy =  -0.179907185924E+04  energy without entropy=  -0.179906760933E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5948: real time      0.5982
    FORCOR:  cpu time      0.1302: real time      0.1339
    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  =     -1799.07185924 eV

  energy  without entropy=    -1799.06760933  energy(sigma->0) =    -1799.06973428
 
 d Force = 0.5053393E-02[-0.519E-01, 0.620E-01]  d Energy = 0.5204723E-02-0.151E-03
 d Force = 0.3017067E+01[ 0.272E+01, 0.331E+01]  d Ewald  = 0.3016904E+01 0.163E-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     4.748908    1.025641
  FORCE total and by dimension   17.764620    4.700180
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.071859  see above
  kinetic energy EKIN   =        10.833915
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.237944 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1840: real time      0.2216
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135943.38 KBytes
  max/ min on nodes  :       6998.59       4342.00

    ORTHCH:  cpu time      0.2251: real time      0.2264
     LOOP+:  cpu time      8.4923: real time      8.5931


--------------------------------------- Iteration    554(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0121
     EDDAV:  cpu time      2.7784: real time      2.7985
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9035: real time      2.9249

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.4616577E-02  (-0.2476452E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0408323 magnetization 

  free energy =  -0.179906719902E+04  energy without entropy=  -0.179906143515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0799: real time      0.0841
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      1.0191: real time      1.0264
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4478: real time      1.4615

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1610635E-02  (-0.1793264E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0435551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6362
  0.6362

  free energy =  -0.179906880965E+04  energy without entropy=  -0.179906218901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2284: real time      0.2301
  RMM-DIIS:  cpu time      1.2242: real time      1.2330
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6342: real time      1.6459

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4430057E-03  (-0.4552983E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0414792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4900
  0.4900  0.4900

  free energy =  -0.179906925266E+04  energy without entropy=  -0.179906341406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2324: real time      0.2338
  RMM-DIIS:  cpu time      0.8728: real time      0.8798
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2335: real time      1.2428

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.2495629E-04  (-0.5061464E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0414792 magnetization 

  free energy =  -0.179906927761E+04  energy without entropy=  -0.179906305780E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5818: real time      0.5853
    FORCOR:  cpu time      0.1146: real time      0.1154
    FORHAR:  cpu time      0.0705: real time      0.0708
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.06927761 eV

  energy  without entropy=    -1799.06305780  energy(sigma->0) =    -1799.06616770
 
 d Force =-0.2747742E-02[-0.587E-01, 0.532E-01]  d Energy =-0.2581626E-02-0.166E-03
 d Force = 0.3038180E+01[ 0.275E+01, 0.333E+01]  d Ewald  = 0.3038046E+01 0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.723308    1.025779
  FORCE total and by dimension   17.767008    4.671852
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.069278  see above
  kinetic energy EKIN   =        10.831223
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.238055 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.2034: real time      0.2138
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135946.54 KBytes
  max/ min on nodes  :       6998.28       4339.04

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.6062: real time      8.6832


--------------------------------------- Iteration    555(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8817: real time      2.9030
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0065: real time      3.0287

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1086172E-01  (-0.3104095E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0477036 magnetization 

  free energy =  -0.179905839094E+04  energy without entropy=  -0.179905041482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0621
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0221: real time      1.0292
    ORTHCH:  cpu time      0.0556: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4329: real time      1.4434

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1881219E-02  (-0.2099215E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0503131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6916
  0.6916

  free energy =  -0.179906027216E+04  energy without entropy=  -0.179905149355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.2257: real time      1.2348
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6352: real time      1.6469

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.5220964E-03  (-0.5234586E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0480314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4900
  0.4900  0.4900

  free energy =  -0.179906079426E+04  energy without entropy=  -0.179905299821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2284: real time      0.2301
  RMM-DIIS:  cpu time      0.8698: real time      0.8760
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2273: real time      1.2361

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.3109966E-04  (-0.5865537E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0480314 magnetization 

  free energy =  -0.179906082536E+04  energy without entropy=  -0.179905246292E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0519
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5835: real time      0.5868
    FORCOR:  cpu time      0.1021: 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  =     -1799.06082536 eV

  energy  without entropy=    -1799.05246292  energy(sigma->0) =    -1799.05664414
 
 d Force =-0.8622646E-02[-0.641E-01, 0.468E-01]  d Energy =-0.8452258E-02-0.170E-03
 d Force = 0.3055504E+01[ 0.277E+01, 0.334E+01]  d Ewald  = 0.3055401E+01 0.102E-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     4.530475    1.023914
  FORCE total and by dimension   17.734718    4.473779
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.060825  see above
  kinetic energy EKIN   =        10.822567
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.238258 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1837: real time      0.2218
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135957.91 KBytes
  max/ min on nodes  :       6998.88       4337.37

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.6404: real time      8.7419


--------------------------------------- Iteration    556(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0769
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8106: real time      2.8312
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9529: real time      2.9746

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1632149E-01  (-0.3286334E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0551961 magnetization 

  free energy =  -0.179904447276E+04  energy without entropy=  -0.179903398404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0858: real time      0.0863
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      1.0215: real time      1.0288
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4555: real time      1.4654

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1895851E-02  (-0.2215470E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0584446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6818
  0.6818

  free energy =  -0.179904636861E+04  energy without entropy=  -0.179903497487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.2056: real time      1.2148
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6164: real time      1.6285

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4916624E-03  (-0.5011883E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0538753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4477
  0.5395  0.3559

  free energy =  -0.179904686028E+04  energy without entropy=  -0.179903699670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2274: real time      0.2290
  RMM-DIIS:  cpu time      0.8829: real time      0.8894
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2387: real time      1.2477

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.1160952E-04  (-0.6624694E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0538753 magnetization 

  free energy =  -0.179904687189E+04  energy without entropy=  -0.179903607968E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5834: real time      0.5870
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.04687189 eV

  energy  without entropy=    -1799.03607968  energy(sigma->0) =    -1799.04147578
 
 d Force =-0.1414447E-01[-0.695E-01, 0.412E-01]  d Energy =-0.1395347E-01-0.191E-03
 d Force = 0.3064575E+01[ 0.278E+01, 0.335E+01]  d Ewald  = 0.3064504E+01 0.709E-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     4.189830    1.020505
  FORCE total and by dimension   17.675658    4.125389
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.046872  see above
  kinetic energy EKIN   =        10.808314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.238558 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1908: real time      0.2024
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135954.38 KBytes
  max/ min on nodes  :       6999.51       4336.56

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.6054: real time      8.6799


--------------------------------------- Iteration    557(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0109
     EDDAV:  cpu time      2.6667: real time      2.6866
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.7896: real time      2.8105

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.2268279E-01  (-0.3235740E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0619269 magnetization 

  free energy =  -0.179902417749E+04  energy without entropy=  -0.179901114929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0624
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.0644: real time      1.0721
    ORTHCH:  cpu time      0.0589: real time      0.0592
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4778: real time      1.4899

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1758522E-02  (-0.2270248E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0658765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7136
  0.7136

  free energy =  -0.179902593601E+04  energy without entropy=  -0.179901159484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.2219: real time      1.2310
    ORTHCH:  cpu time      0.0684: real time      0.0688
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6422: real time      1.6543

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.5076386E-03  (-0.5093801E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0608567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4779
  0.6076  0.3482

  free energy =  -0.179902644365E+04  energy without entropy=  -0.179901415299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2445: real time      0.2461
  RMM-DIIS:  cpu time      0.8901: real time      0.8966
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2625: real time      1.2715

 eigenvalue-minimisations  :  1272
 total energy-change (2. order) : 0.1719299E-04  (-0.6697124E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0608567 magnetization 

  free energy =  -0.179902642646E+04  energy without entropy=  -0.179901289729E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5831: real time      0.5866
    FORCOR:  cpu time      0.1015: 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  =     -1799.02642646 eV

  energy  without entropy=    -1799.01289729  energy(sigma->0) =    -1799.01966187
 
 d Force =-0.2056937E-01[-0.761E-01, 0.349E-01]  d Energy =-0.2044543E-01-0.124E-03
 d Force = 0.3060632E+01[ 0.278E+01, 0.334E+01]  d Ewald  = 0.3060599E+01 0.326E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: 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     3.728788    1.016400
  FORCE total and by dimension   17.604562    3.652702
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.026426  see above
  kinetic energy EKIN   =        10.787591
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.238835 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1832: real time      0.2204
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135959.12 KBytes
  max/ min on nodes  :       7000.47       4334.53

    ORTHCH:  cpu time      0.2221: real time      0.2234
     LOOP+:  cpu time      8.5056: real time      8.6108


--------------------------------------- Iteration    558(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8285: real time      2.8493
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9522: real time      2.9739

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.3080571E-01  (-0.2802958E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0684155 magnetization 

  free energy =  -0.179899563794E+04  energy without entropy=  -0.179898016374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0771: real time      1.0856
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4869: real time      1.4980

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1929543E-02  (-0.2533659E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0788848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4347
  0.4347

  free energy =  -0.179899756748E+04  energy without entropy=  -0.179897922264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2311: real time      0.2329
  RMM-DIIS:  cpu time      1.1909: real time      1.1996
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6044: real time      1.6162

 eigenvalue-minimisations  :  1755
 total energy-change (2. order) :-0.2923725E-03  (-0.6181918E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0645668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4459
  0.6340  0.2578

  free energy =  -0.179899785986E+04  energy without entropy=  -0.179898383597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0619
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.9935: real time      1.0002
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4038: real time      1.4137

 eigenvalue-minimisations  :  1396
 total energy-change (2. order) : 0.1843294E-03  (-0.8085081E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0715308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3939
  0.4555  0.4555  0.2706

  free energy =  -0.179899767553E+04  energy without entropy=  -0.179898134571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.6966: real time      0.7015
    ORTHCH:  cpu time      0.0583: real time      0.0587
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0547: real time      1.0619

 eigenvalue-minimisations  :   966
 total energy-change (2. order) : 0.4960195E-05  (-0.2330442E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0715308 magnetization 

  free energy =  -0.179899767057E+04  energy without entropy=  -0.179898192710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5814: real time      0.5848
    FORCOR:  cpu time      0.1001: real time      0.1004
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.99767057 eV

  energy  without entropy=    -1798.98192710  energy(sigma->0) =    -1798.98979883
 
 d Force =-0.2881745E-01[-0.847E-01, 0.271E-01]  d Energy =-0.2875589E-01-0.616E-04
 d Force = 0.3040366E+01[ 0.276E+01, 0.332E+01]  d Ewald  = 0.3040361E+01 0.493E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: 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     3.185081    1.013165
  FORCE total and by dimension   17.548536    3.091238
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.997671  see above
  kinetic energy EKIN   =        10.758625
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.239045 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1876: real time      0.2004
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135944.69 KBytes
  max/ min on nodes  :       6998.23       4331.88

    ORTHCH:  cpu time      0.2234: real time      0.2246
     LOOP+:  cpu time      9.8395: real time      9.9260


--------------------------------------- Iteration    559(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8261: real time      2.8461
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9505: real time      2.9714

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4165243E-01  (-0.2828558E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0776262 magnetization 

  free energy =  -0.179895602310E+04  energy without entropy=  -0.179893750000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0898: real time      0.0903
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2650: real time      0.2666
  RMM-DIIS:  cpu time      1.0611: real time      1.0680
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5353: real time      1.5449

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2424573E-02  (-0.2672013E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0738674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4336
  0.4336

  free energy =  -0.179895844767E+04  energy without entropy=  -0.179894079170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2356: real time      0.2370
  RMM-DIIS:  cpu time      1.2166: real time      1.2247
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6331: real time      1.6437

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3704363E-03  (-0.7072734E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0813806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4278
  0.6064  0.2491

  free energy =  -0.179895881811E+04  energy without entropy=  -0.179893939337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      0.9547: real time      0.9611
    ORTHCH:  cpu time      0.0558: real time      0.0560
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3664: real time      1.3753

 eigenvalue-minimisations  :  1369
 total energy-change (2. order) : 0.1071700E-03  (-0.8034659E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0757849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3452
  0.4028  0.4028  0.2301

  free energy =  -0.179895871094E+04  energy without entropy=  -0.179894095946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2331: real time      0.2345
  RMM-DIIS:  cpu time      0.6813: real time      0.6914
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.0421: real time      1.0545

 eigenvalue-minimisations  :   950
 total energy-change (2. order) : 0.3017587E-05  (-0.2007900E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0757849 magnetization 

  free energy =  -0.179895870792E+04  energy without entropy=  -0.179894036497E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5843: real time      0.5874
    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  =     -1798.95870792 eV

  energy  without entropy=    -1798.94036497  energy(sigma->0) =    -1798.94953644
 
 d Force =-0.3900287E-01[-0.953E-01, 0.172E-01]  d Energy =-0.3896265E-01-0.402E-04
 d Force = 0.3001589E+01[ 0.272E+01, 0.328E+01]  d Ewald  = 0.3001604E+01-0.158E-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     2.953955    1.011408
  FORCE total and by dimension   17.518100    2.801829
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.958708  see above
  kinetic energy EKIN   =        10.719511
  kin. lattice  EKIN_LAT=         0.000000  (temperature  277.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.239197 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1832: real time      0.2278
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135941.12 KBytes
  max/ min on nodes  :       6996.78       4329.48

    ORTHCH:  cpu time      0.2226: real time      0.2238
     LOOP+:  cpu time      9.8646: real time      9.9814


--------------------------------------- Iteration    560(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7988: real time      2.8185
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9230: real time      2.9436

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.5281130E-01  (-0.3879634E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0818413 magnetization 

  free energy =  -0.179890589963E+04  energy without entropy=  -0.179888591499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.0206: real time      1.0275
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4423

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2247063E-02  (-0.2422834E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0933958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3838
  0.3838

  free energy =  -0.179890814670E+04  energy without entropy=  -0.179888472670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2809: real time      0.2825
  RMM-DIIS:  cpu time      1.2292: real time      1.2374
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6922: real time      1.7031

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3911033E-03  (-0.5841349E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0774883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3944
  0.5817  0.2071

  free energy =  -0.179890853780E+04  energy without entropy=  -0.179888998998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.9620: real time      0.9682
    ORTHCH:  cpu time      0.0592: real time      0.0595
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3719: real time      1.3807

 eigenvalue-minimisations  :  1317
 total energy-change (2. order) : 0.1633037E-03  (-0.6831013E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0840150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4438
  0.5610  0.5610  0.2095

  free energy =  -0.179890837450E+04  energy without entropy=  -0.179888764241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2439: real time      0.2456
  RMM-DIIS:  cpu time      0.6993: real time      0.7042
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.0716: real time      1.0790

 eigenvalue-minimisations  :   962
 total energy-change (2. order) : 0.6222239E-05  (-0.2196557E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0840150 magnetization 

  free energy =  -0.179890836827E+04  energy without entropy=  -0.179888791282E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0487: real time      0.0491
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5833: real time      0.5864
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.90836827 eV

  energy  without entropy=    -1798.88791282  energy(sigma->0) =    -1798.89814055
 
 d Force =-0.5043670E-01[-0.107E+00, 0.584E-02]  d Energy =-0.5033964E-01-0.971E-04
 d Force = 0.2945405E+01[ 0.267E+01, 0.322E+01]  d Ewald  = 0.2945437E+01-0.313E-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     3.013707    1.012102
  FORCE total and by dimension   17.530115    2.761109
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.908368  see above
  kinetic energy EKIN   =        10.669033
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.239335 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   279.108
 mean temperature <T/S>/<1/S>  :   279.108

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1968: real time      0.2148
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135945.73 KBytes
  max/ min on nodes  :       6995.75       4327.64

    ORTHCH:  cpu time      0.2245: real time      0.2261
     LOOP+:  cpu time      9.8599: real time      9.9483


--------------------------------------- Iteration    561(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.9788: real time      2.9990
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      3.1039: real time      3.1249

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.6416864E-01  (-0.3223451E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.0922641 magnetization 

  free energy =  -0.179884420585E+04  energy without entropy=  -0.179882085463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0657: real time      1.0741
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4802: real time      1.4911

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2010658E-02  (-0.2119630E-02)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.0812928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4115
  0.4115

  free energy =  -0.179884621651E+04  energy without entropy=  -0.179882653919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2317: real time      0.2334
  RMM-DIIS:  cpu time      1.2090: real time      1.2207
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6226: real time      1.6370

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3084830E-03  (-0.4935337E-03)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.0967404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3780
  0.5416  0.2143

  free energy =  -0.179884652499E+04  energy without entropy=  -0.179882193737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.8596: real time      0.8654
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2167: real time      1.2247

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.9468358E-04  (-0.5789021E-04)
 number of electron    1199.9999956 magnetization 
 augmentation part      -32.0967404 magnetization 

  free energy =  -0.179884643031E+04  energy without entropy=  -0.179882421200E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0493
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5870: real time      0.5904
    FORCOR:  cpu time      0.1017: 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  =     -1798.84643031 eV

  energy  without entropy=    -1798.82421200  energy(sigma->0) =    -1798.83532116
 
 d Force =-0.6210915E-01[-0.118E+00,-0.595E-02]  d Energy =-0.6193796E-01-0.171E-03
 d Force = 0.2874781E+01[ 0.260E+01, 0.315E+01]  d Ewald  = 0.2874822E+01-0.411E-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     3.163196    1.015879
  FORCE total and by dimension   17.595543    2.840909
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.846430  see above
  kinetic energy EKIN   =        10.606976
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.239454 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1892: real time      0.1995
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135935.93 KBytes
  max/ min on nodes  :       6994.36       4323.45

    ORTHCH:  cpu time      0.2232: real time      0.2246
     LOOP+:  cpu time      8.7811: real time      8.8555


--------------------------------------- Iteration    562(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      4.0631: real time      4.0890
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.1857: real time      4.2125

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.7414326E-01  (-0.2264942E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.0928062 magnetization 

  free energy =  -0.179877238173E+04  energy without entropy=  -0.179874933278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0903: real time      0.0908
    SETDIJ:  cpu time      0.0133: real time      0.0134
    EDDIAG:  cpu time      0.2332: real time      0.2348
  RMM-DIIS:  cpu time      1.0249: real time      1.0330
    ORTHCH:  cpu time      0.0582: real time      0.0587
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4734: real time      1.4845

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1796294E-02  (-0.2371382E-02)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.1094371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4151
  0.4151

  free energy =  -0.179877417803E+04  energy without entropy=  -0.179874582347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.1977: real time      1.2069
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6069: real time      1.6188

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.4710712E-03  (-0.6223798E-03)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.0843663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4229
  0.6485  0.1974

  free energy =  -0.179877464910E+04  energy without entropy=  -0.179875426808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0848: real time      0.0854
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2274: real time      0.2290
  RMM-DIIS:  cpu time      0.9512: real time      0.9597
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0536: real time      0.0538
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3874: real time      1.3986

 eigenvalue-minimisations  :  1355
 total energy-change (2. order) : 0.3147839E-03  (-0.7553733E-04)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.0956090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3505
  0.4486  0.3909  0.2120

  free energy =  -0.179877433431E+04  energy without entropy=  -0.179875016205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.6855: real time      0.6959
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.0419: real time      1.0547

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.1168775E-04  (-0.2345315E-04)
 number of electron    1199.9999955 magnetization 
 augmentation part      -32.0956090 magnetization 

  free energy =  -0.179877432263E+04  energy without entropy=  -0.179875040262E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5848: real time      0.5883
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.77432263 eV

  energy  without entropy=    -1798.75040262  energy(sigma->0) =    -1798.76236263
 
 d Force =-0.7228794E-01[-0.127E+00,-0.171E-01]  d Energy =-0.7210768E-01-0.180E-03
 d Force = 0.2794305E+01[ 0.253E+01, 0.306E+01]  d Ewald  = 0.2794347E+01-0.421E-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     3.293122    1.022071
  FORCE total and by dimension   17.702792    2.974405
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.774323  see above
  kinetic energy EKIN   =        10.534823
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.239500 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1847: real time      0.2271
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135937.27 KBytes
  max/ min on nodes  :       6992.40       4321.18

    ORTHCH:  cpu time      0.2219: real time      0.2232
     LOOP+:  cpu time     11.0309: real time     11.1573


--------------------------------------- Iteration    563(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7119: real time      2.7315
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8360: real time      2.8566

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8143333E-01  (-0.3368747E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1038002 magnetization 

  free energy =  -0.179869290099E+04  energy without entropy=  -0.179866660897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.0215: real time      1.0292
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4342: real time      1.4446

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2767402E-02  (-0.2303619E-02)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.0912787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3239
  0.3239

  free energy =  -0.179869566839E+04  energy without entropy=  -0.179867337164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.2330: real time      1.2418
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6449: real time      1.6564

 eigenvalue-minimisations  :  1732
 total energy-change (2. order) : 0.6270230E-03  (-0.5132756E-03)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1038562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3886
  0.5483  0.2288

  free energy =  -0.179869504137E+04  energy without entropy=  -0.179866891398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.9976: real time      1.0046
    ORTHCH:  cpu time      0.0936: real time      0.0941
       DOS:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.3945: real time      1.4054

 eigenvalue-minimisations  :  1355
 total energy-change (2. order) : 0.1295145E-04  (-0.8173729E-04)
 number of electron    1199.9999961 magnetization 
 augmentation part      -32.1038562 magnetization 

  free energy =  -0.179869502842E+04  energy without entropy=  -0.179867026863E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0657: real time      0.0660
    FORLOC:  cpu time      0.0419: real time      0.0421
    FORNL :  cpu time      0.6566: real time      0.6601
    FORCOR:  cpu time      0.1041: real time      0.1045
    FORHAR:  cpu time      0.0516: real time      0.0517
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.69502842 eV

  energy  without entropy=    -1798.67026863  energy(sigma->0) =    -1798.68264852
 
 d Force =-0.7943267E-01[-0.134E+00,-0.252E-01]  d Energy =-0.7929421E-01-0.138E-03
 d Force = 0.2710514E+01[ 0.245E+01, 0.297E+01]  d Ewald  = 0.2710568E+01-0.535E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0919: real time      0.0923


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.413357    1.030656
  FORCE total and by dimension   17.851480    3.088375
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.695028  see above
  kinetic energy EKIN   =        10.455609
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.239420 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2078: real time      0.2197
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135935.21 KBytes
  max/ min on nodes  :       6993.42       4319.06

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.7816: real time      8.8569


--------------------------------------- Iteration    564(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.6991: real time      2.7193
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8247: real time      2.8458

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.8472867E-01  (-0.2624953E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1049111 magnetization 

  free energy =  -0.179861031270E+04  energy without entropy=  -0.179858430527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2356: real time      0.2371
  RMM-DIIS:  cpu time      1.0555: real time      1.0628
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4721: real time      1.4820

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2782611E-02  (-0.2377801E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1145672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3030
  0.3030

  free energy =  -0.179861309531E+04  energy without entropy=  -0.179858473338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2795: real time      0.2827
  RMM-DIIS:  cpu time      1.2102: real time      1.2233
    ORTHCH:  cpu time      0.0807: real time      0.0811
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6939: real time      1.7114

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.5388472E-03  (-0.5448757E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0961920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3507
  0.4813  0.2200

  free energy =  -0.179861255646E+04  energy without entropy=  -0.179858939217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2382: real time      0.2397
  RMM-DIIS:  cpu time      2.0476: real time      2.0617
    ORTHCH:  cpu time      0.0609: real time      0.0612
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.4202: real time      2.4366

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) : 0.8970041E-04  (-0.9305681E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0961920 magnetization 

  free energy =  -0.179861246676E+04  energy without entropy=  -0.179858450548E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0491
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.5789: real time      0.5825
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.61246676 eV

  energy  without entropy=    -1798.58450548  energy(sigma->0) =    -1798.59848612
 
 d Force =-0.8259564E-01[-0.136E+00,-0.296E-01]  d Energy =-0.8256166E-01-0.340E-04
 d Force = 0.2629696E+01[ 0.237E+01, 0.289E+01]  d Ewald  = 0.2629746E+01-0.500E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.486161    1.039838
  FORCE total and by dimension   18.010520    3.174494
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.612467  see above
  kinetic energy EKIN   =        10.373277
  kin. lattice  EKIN_LAT=         0.000000  (temperature  268.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.239190 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1913: real time      0.2010
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135938.95 KBytes
  max/ min on nodes  :       6992.80       4318.05

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      9.7612: real time      9.8475


--------------------------------------- Iteration    565(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8223: real time      2.8428
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0518
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9462: real time      2.9677

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.8254131E-01  (-0.2831703E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1077082 magnetization 

  free energy =  -0.179853001515E+04  energy without entropy=  -0.179850387755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2323: real time      0.2339
  RMM-DIIS:  cpu time      1.0308: real time      1.0388
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0551
    MIXING:  cpu time      0.0037: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.4473: real time      1.4610

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1936086E-02  (-0.2737243E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1231144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3500
  0.3500

  free energy =  -0.179853195123E+04  energy without entropy=  -0.179850109074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0839: real time      0.0845
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.1812: real time      1.1900
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6196: real time      1.6312

 eigenvalue-minimisations  :  1753
 total energy-change (2. order) :-0.2167981E-03  (-0.7831964E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0962261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4377
  0.6909  0.1845

  free energy =  -0.179853216803E+04  energy without entropy=  -0.179850982985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.0025: real time      1.0098
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4150: real time      1.4249

 eigenvalue-minimisations  :  1462
 total energy-change (2. order) : 0.6148139E-03  (-0.1167417E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1128521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3705
  0.6475  0.2827  0.1814

  free energy =  -0.179853155322E+04  energy without entropy=  -0.179850355706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      0.7046: real time      0.7096
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0628: real time      1.0702

 eigenvalue-minimisations  :   983
 total energy-change (2. order) : 0.7007607E-04  (-0.3223805E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1128521 magnetization 

  free energy =  -0.179853148314E+04  energy without entropy=  -0.179850507479E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5857: real time      0.5891
    FORCOR:  cpu time      0.1007: real time      0.1012
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.53148314 eV

  energy  without entropy=    -1798.50507479  energy(sigma->0) =    -1798.51827897
 
 d Force =-0.8097231E-01[-0.132E+00,-0.295E-01]  d Energy =-0.8098362E-01 0.113E-04
 d Force = 0.2558306E+01[ 0.231E+01, 0.281E+01]  d Ewald  = 0.2558362E+01-0.561E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.568722    1.051118
  FORCE total and by dimension   18.205902    3.243198
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.531483  see above
  kinetic energy EKIN   =        10.292630
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.238853 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1832: real time      0.2280
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135938.17 KBytes
  max/ min on nodes  :       6994.38       4316.17

    ORTHCH:  cpu time      0.2229: real time      0.2280
     LOOP+:  cpu time      9.8277: real time      9.9510


--------------------------------------- Iteration    566(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7877: real time      2.8085
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9112: real time      2.9328

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.7563782E-01  (-0.2872520E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1211178 magnetization 

  free energy =  -0.179845591540E+04  energy without entropy=  -0.179842639983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2379: real time      0.2395
  RMM-DIIS:  cpu time      1.0277: real time      1.0351
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4484: real time      1.4586

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.5117861E-02  (-0.2643648E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0910710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2712
  0.2712

  free energy =  -0.179846103326E+04  energy without entropy=  -0.179844196956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0676
    SETDIJ:  cpu time      0.0138: real time      0.0138
    EDDIAG:  cpu time      0.3522: real time      0.3540
  RMM-DIIS:  cpu time      1.3482: real time      1.3632
    ORTHCH:  cpu time      0.0948: real time      0.0952
       DOS:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0584: real time      0.0587
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.9384: real time      1.9564

 eigenvalue-minimisations  :  1700
 total energy-change (2. order) : 0.3390055E-02  (-0.6241307E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1123239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4227
  0.5917  0.2537

  free energy =  -0.179845764320E+04  energy without entropy=  -0.179843065311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0625: real time      0.0630
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2344: real time      0.2359
  RMM-DIIS:  cpu time      0.9934: real time      1.0008
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4109: real time      1.4209

 eigenvalue-minimisations  :  1421
 total energy-change (2. order) :-0.2024172E-03  (-0.9574496E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1142993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3631
  0.4327  0.4327  0.2240

  free energy =  -0.179845784562E+04  energy without entropy=  -0.179843020440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2353: real time      0.2368
  RMM-DIIS:  cpu time      0.7166: real time      0.7214
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0793: real time      1.0866

 eigenvalue-minimisations  :   939
 total energy-change (2. order) : 0.2396739E-04  (-0.2278080E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1142993 magnetization 

  free energy =  -0.179845782165E+04  energy without entropy=  -0.179843146689E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0789: real time      0.0792
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5840: real time      0.5876
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.45782165 eV

  energy  without entropy=    -1798.43146689  energy(sigma->0) =    -1798.44464427
 
 d Force =-0.7359534E-01[-0.123E+00,-0.238E-01]  d Energy =-0.7366148E-01 0.661E-04
 d Force = 0.2498853E+01[ 0.225E+01, 0.274E+01]  d Ewald  = 0.2498902E+01-0.488E-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     3.612069    1.061483
  FORCE total and by dimension   18.385431    3.281535
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.457822  see above
  kinetic energy EKIN   =        10.219352
  kin. lattice  EKIN_LAT=         0.000000  (temperature  264.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.238469 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1838: real time      0.2232
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135936.76 KBytes
  max/ min on nodes  :       6995.02       4313.63

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time     10.1544: real time     10.2700


--------------------------------------- Iteration    567(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8095: real time      2.8325
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0687: real time      0.0730
    MIXING:  cpu time      0.0033: real time      0.0034
    --------------------------------------------
      LOOP:  cpu time      2.9541: real time      2.9819

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.6270898E-01  (-0.2728737E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1104960 magnetization 

  free energy =  -0.179839513664E+04  energy without entropy=  -0.179837008743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0888
    SETDIJ:  cpu time      0.0119: real time      0.0126
    EDDIAG:  cpu time      0.3924: real time      0.3962
  RMM-DIIS:  cpu time      1.1762: real time      1.2054
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7797: real time      1.8147

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4845414E-02  (-0.2121599E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1540149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1355
  0.1355

  free energy =  -0.179839998206E+04  energy without entropy=  -0.179836269899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0716: real time      0.0721
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.2209: real time      1.2297
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6413: real time      1.6527

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) : 0.3430987E-02  (-0.5152002E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1117878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3140
  0.5040  0.1240

  free energy =  -0.179839655107E+04  energy without entropy=  -0.179837079151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      0.9271: real time      0.9342
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.3396: real time      1.3495

 eigenvalue-minimisations  :  1332
 total energy-change (2. order) :-0.6207960E-03  (-0.8266010E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1138245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5181
  0.7147  0.7147  0.1249

  free energy =  -0.179839717187E+04  energy without entropy=  -0.179837062107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2338: real time      0.2354
  RMM-DIIS:  cpu time      0.7113: real time      0.7167
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.0728: real time      1.0806

 eigenvalue-minimisations  :   995
 total energy-change (2. order) : 0.1072483E-04  (-0.3030118E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1138245 magnetization 

  free energy =  -0.179839716114E+04  energy without entropy=  -0.179837096292E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0490: real time      0.0492
    FORLOC:  cpu time      0.0392: real time      0.0393
    FORNL :  cpu time      0.5848: real time      0.5883
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.39716114 eV

  energy  without entropy=    -1798.37096292  energy(sigma->0) =    -1798.38406203
 
 d Force =-0.6063672E-01[-0.109E+00,-0.122E-01]  d Energy =-0.6066051E-01 0.238E-04
 d Force = 0.2454867E+01[ 0.222E+01, 0.269E+01]  d Ewald  = 0.2454905E+01-0.380E-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     3.630001    1.071303
  FORCE total and by dimension   18.555515    3.295538
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.397161  see above
  kinetic energy EKIN   =        10.159027
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.238134 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1891: real time      0.2012
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135941.33 KBytes
  max/ min on nodes  :       6995.52       4312.29

    ORTHCH:  cpu time      0.2239: real time      0.2251
     LOOP+:  cpu time     10.1433: real time     10.2590


--------------------------------------- Iteration    568(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7907: real time      2.8096
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9141: real time      2.9339

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.4416969E-01  (-0.2730101E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1199275 magnetization 

  free energy =  -0.179835300217E+04  energy without entropy=  -0.179832553137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2388: real time      0.2404
  RMM-DIIS:  cpu time      1.1223: real time      1.1301
    ORTHCH:  cpu time      0.1087: real time      0.1091
       DOS:  cpu time      0.0049: real time      0.0049
    CHARGE:  cpu time      0.0547: real time      0.0549
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6028: real time      1.6135

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2181003E-02  (-0.1760398E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1059509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2519
  0.2519

  free energy =  -0.179835518318E+04  energy without entropy=  -0.179833261576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2350: real time      0.2364
  RMM-DIIS:  cpu time      1.2134: real time      1.2215
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6303: real time      1.6410

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) : 0.3349390E-03  (-0.4360320E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1189016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3404
  0.4876  0.1932

  free energy =  -0.179835484824E+04  energy without entropy=  -0.179832780977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0116
    EDDIAG:  cpu time      0.2370: real time      0.2385
  RMM-DIIS:  cpu time      0.8294: real time      0.8350
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1957: real time      1.2037

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.8064017E-06  (-0.4972191E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1189016 magnetization 

  free energy =  -0.179835484904E+04  energy without entropy=  -0.179832847652E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0493
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5807: real time      0.5837
    FORCOR:  cpu time      0.1011: real time      0.1014
    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  =     -1798.35484904 eV

  energy  without entropy=    -1798.32847652  energy(sigma->0) =    -1798.34166278
 
 d Force =-0.4248186E-01[-0.896E-01, 0.464E-02]  d Energy =-0.4231210E-01-0.170E-03
 d Force = 0.2427563E+01[ 0.220E+01, 0.266E+01]  d Ewald  = 0.2427601E+01-0.384E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.628940    1.079535
  FORCE total and by dimension   18.698087    3.290470
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.354849  see above
  kinetic energy EKIN   =        10.116809
  kin. lattice  EKIN_LAT=         0.000000  (temperature  261.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.238040 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.999
    WAVPRE:  cpu time      0.1911: real time      0.2030
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135941.08 KBytes
  max/ min on nodes  :       6994.80       4310.71

    ORTHCH:  cpu time      0.2261: real time      0.2274
     LOOP+:  cpu time      8.7377: real time      8.8087


--------------------------------------- Iteration    569(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7366: real time      2.7561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8620: real time      2.8823

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2101597E-01  (-0.2409083E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1152678 magnetization 

  free energy =  -0.179833383227E+04  energy without entropy=  -0.179830941644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0194: real time      1.0261
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4312: real time      1.4404

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1509617E-02  (-0.1841537E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1309915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3035
  0.3035

  free energy =  -0.179833534189E+04  energy without entropy=  -0.179830551611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.2064: real time      1.2147
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6177: real time      1.6287

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.2029229E-03  (-0.4869708E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1109227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4023
  0.6361  0.1685

  free energy =  -0.179833554481E+04  energy without entropy=  -0.179831231084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2282: real time      0.2296
  RMM-DIIS:  cpu time      0.9132: real time      0.9193
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.3219: real time      1.3304

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) : 0.2147094E-03  (-0.6323858E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1156873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3492
  0.4400  0.4400  0.1675

  free energy =  -0.179833533010E+04  energy without entropy=  -0.179831044913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.6809: real time      0.6854
    ORTHCH:  cpu time      0.0567: real time      0.0604
       DOS:  cpu time      0.0006: real time      0.0093
    --------------------------------------------
      LOOP:  cpu time      1.0386: real time      1.0574

 eigenvalue-minimisations  :   938
 total energy-change (2. order) : 0.2325960E-04  (-0.1766655E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1156873 magnetization 

  free energy =  -0.179833530684E+04  energy without entropy=  -0.179830973037E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0491
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.6147: real time      0.6179
    FORCOR:  cpu time      0.1045: real time      0.1049
    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  =     -1798.33530684 eV

  energy  without entropy=    -1798.30973037  energy(sigma->0) =    -1798.32251861
 
 d Force =-0.1971306E-01[-0.657E-01, 0.263E-01]  d Energy =-0.1954220E-01-0.171E-03
 d Force = 0.2416407E+01[ 0.219E+01, 0.264E+01]  d Ewald  = 0.2416430E+01-0.235E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0915: real time      0.0922


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.602351    1.085810
  FORCE total and by dimension   18.806774    3.261009
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.335307  see above
  kinetic energy EKIN   =        10.097293
  kin. lattice  EKIN_LAT=         0.000000  (temperature  261.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.238014 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.2071: real time      0.2176
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135930.65 KBytes
  max/ min on nodes  :       6994.52       4308.19

    ORTHCH:  cpu time      0.2404: real time      0.2417
     LOOP+:  cpu time      9.7058: real time      9.8203


--------------------------------------- Iteration    570(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.6816: real time      2.7012
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8059: real time      2.8264

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4920500E-02  (-0.2839116E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1203853 magnetization 

  free energy =  -0.179834025060E+04  energy without entropy=  -0.179831482272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.0171: real time      1.0244
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4286: real time      1.4385

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3082855E-02  (-0.2026513E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1124497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2952
  0.2952

  free energy =  -0.179834333346E+04  energy without entropy=  -0.179832119543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.2781: real time      1.2887
    ORTHCH:  cpu time      0.0629: real time      0.0632
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6939: real time      1.7071

 eigenvalue-minimisations  :  1706
 total energy-change (2. order) : 0.1464665E-02  (-0.4593498E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1150964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4087
  0.5622  0.2552

  free energy =  -0.179834186879E+04  energy without entropy=  -0.179831850792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2285: real time      0.2302
  RMM-DIIS:  cpu time      0.9305: real time      0.9377
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2876: real time      1.2973

 eigenvalue-minimisations  :  1314
 total energy-change (2. order) :-0.5557851E-04  (-0.7884488E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1150964 magnetization 

  free energy =  -0.179834192437E+04  energy without entropy=  -0.179831681315E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5841: real time      0.5875
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.34192437 eV

  energy  without entropy=    -1798.31681315  energy(sigma->0) =    -1798.32936876
 
 d Force = 0.6557921E-02[-0.386E-01, 0.518E-01]  d Energy = 0.6617528E-02-0.596E-04
 d Force = 0.2417625E+01[ 0.219E+01, 0.264E+01]  d Ewald  = 0.2417645E+01-0.203E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: 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     3.554922    1.089566
  FORCE total and by dimension   18.871828    3.211988
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.341924  see above
  kinetic energy EKIN   =        10.103960
  kin. lattice  EKIN_LAT=         0.000000  (temperature  261.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.237964 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   266.397
 mean temperature <T/S>/<1/S>  :   266.397

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.997
    WAVPRE:  cpu time      0.1940: real time      0.2103
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135928.12 KBytes
  max/ min on nodes  :       6993.91       4308.04

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.5657: real time      8.6463


--------------------------------------- Iteration    571(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7918: real time      2.8128
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9158: real time      2.9376

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3282708E-01  (-0.2684219E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1149754 magnetization 

  free energy =  -0.179837469587E+04  energy without entropy=  -0.179835280578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0626
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.0713: real time      1.0783
    ORTHCH:  cpu time      0.0685: real time      0.0688
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4963: real time      1.5068

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3137813E-02  (-0.2100338E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1287582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2249
  0.2249

  free energy =  -0.179837783368E+04  energy without entropy=  -0.179835121640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.1656: real time      1.1737
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5783: real time      1.5894

 eigenvalue-minimisations  :  1731
 total energy-change (2. order) : 0.1134910E-02  (-0.4985395E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1090211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2901
  0.4081  0.1722

  free energy =  -0.179837669877E+04  energy without entropy=  -0.179835660271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.9730: real time      0.9799
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3308: real time      1.3400

 eigenvalue-minimisations  :  1367
 total energy-change (2. order) : 0.6586431E-04  (-0.9310185E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1090211 magnetization 

  free energy =  -0.179837663291E+04  energy without entropy=  -0.179835377367E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0514
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5838: real time      0.5871
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.37663291 eV

  energy  without entropy=    -1798.35377367  energy(sigma->0) =    -1798.36520329
 
 d Force = 0.3469366E-01[-0.103E-01, 0.797E-01]  d Energy = 0.3470854E-01-0.149E-04
 d Force = 0.2426476E+01[ 0.220E+01, 0.265E+01]  d Ewald  = 0.2426491E+01-0.153E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0815


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.485931    1.091175
  FORCE total and by dimension   18.899707    3.146815
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.376633  see above
  kinetic energy EKIN   =        10.138685
  kin. lattice  EKIN_LAT=         0.000000  (temperature  262.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.237948 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.1878: real time      0.1999
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135917.84 KBytes
  max/ min on nodes  :       6992.62       4308.41

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.6625: real time      8.7416


--------------------------------------- Iteration    572(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7373: real time      2.7563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8630: real time      2.8828

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.6187144E-01  (-0.2599027E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1109551 magnetization 

  free energy =  -0.179843857022E+04  energy without entropy=  -0.179841845177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.0247: real time      1.0317
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4357: real time      1.4455

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1293475E-02  (-0.2189424E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1235136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5131
  0.5131

  free energy =  -0.179843986369E+04  energy without entropy=  -0.179841585617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.1982: real time      1.2090
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6095: real time      1.6228

 eigenvalue-minimisations  :  1766
 total energy-change (2. order) :-0.4697557E-03  (-0.5676601E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1042759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4709
  0.6882  0.2536

  free energy =  -0.179844033345E+04  energy without entropy=  -0.179842328119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2293: real time      0.2310
  RMM-DIIS:  cpu time      0.9509: real time      0.9575
    ORTHCH:  cpu time      0.0581: real time      0.0585
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.3632: real time      1.3726

 eigenvalue-minimisations  :  1349
 total energy-change (2. order) : 0.3071135E-03  (-0.7531839E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1151054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3958
  0.4701  0.4701  0.2472

  free energy =  -0.179844002633E+04  energy without entropy=  -0.179841896912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      0.6878: real time      0.6928
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.0458: real time      1.0530

 eigenvalue-minimisations  :   955
 total energy-change (2. order) : 0.1755996E-04  (-0.2288056E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1151054 magnetization 

  free energy =  -0.179844000877E+04  energy without entropy=  -0.179841937797E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5832: real time      0.5865
    FORCOR:  cpu time      0.1012: 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  =     -1798.44000877 eV

  energy  without entropy=    -1798.41937797  energy(sigma->0) =    -1798.42969337
 
 d Force = 0.6324543E-01[ 0.182E-01, 0.108E+00]  d Energy = 0.6337587E-01-0.130E-03
 d Force = 0.2435508E+01[ 0.221E+01, 0.266E+01]  d Ewald  = 0.2435531E+01-0.236E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0934


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.401381    1.089857
  FORCE total and by dimension   18.876881    3.117051
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.440009  see above
  kinetic energy EKIN   =        10.201852
  kin. lattice  EKIN_LAT=         0.000000  (temperature  263.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.238157 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1979: real time      0.2080
    FEWALD:  cpu time      0.0129: real time      0.0130

 real space projection operators:
  total allocation   :     135914.75 KBytes
  max/ min on nodes  :       6989.28       4308.94

    ORTHCH:  cpu time      0.2528: real time      0.2542
     LOOP+:  cpu time      9.7029: real time      9.7979


--------------------------------------- Iteration    573(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8313: real time      2.8521
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9561: real time      2.9778

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.8906764E-01  (-0.2884496E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1133336 magnetization 

  free energy =  -0.179852909397E+04  energy without entropy=  -0.179851019691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.0215: real time      1.0289
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4357: real time      1.4457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1751059E-02  (-0.2171214E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1072001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4141
  0.4141

  free energy =  -0.179853084503E+04  energy without entropy=  -0.179851422368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0632
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2334: real time      0.2349
  RMM-DIIS:  cpu time      1.1928: real time      1.2016
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6077: real time      1.6221

 eigenvalue-minimisations  :  1757
 total energy-change (2. order) : 0.1261929E-03  (-0.5143066E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1145432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4515
  0.6421  0.2609

  free energy =  -0.179853071884E+04  energy without entropy=  -0.179851123112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2321: real time      0.2337
  RMM-DIIS:  cpu time      0.9627: real time      0.9714
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0979: real time      0.0983
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4233: real time      1.4348

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) : 0.1483719E-03  (-0.5919191E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1101343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3666
  0.4366  0.4366  0.2266

  free energy =  -0.179853057047E+04  energy without entropy=  -0.179851268773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0960: real time      0.0967
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      0.6931: real time      0.6982
    ORTHCH:  cpu time      0.0692: real time      0.0697
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1038: real time      1.1118

 eigenvalue-minimisations  :   932
 total energy-change (2. order) : 0.1471677E-04  (-0.1612872E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1101343 magnetization 

  free energy =  -0.179853055575E+04  energy without entropy=  -0.179851243284E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0520
    FORLOC:  cpu time      0.0491: real time      0.0494
    FORNL :  cpu time      0.5842: real time      0.5875
    FORCOR:  cpu time      0.1003: real time      0.1008
    FORHAR:  cpu time      0.0642: real time      0.0644
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.53055575 eV

  energy  without entropy=    -1798.51243284  energy(sigma->0) =    -1798.52149429
 
 d Force = 0.9052984E-01[ 0.449E-01, 0.136E+00]  d Energy = 0.9054698E-01-0.171E-04
 d Force = 0.2436960E+01[ 0.221E+01, 0.266E+01]  d Ewald  = 0.2436990E+01-0.303E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.329806    1.085860
  FORCE total and by dimension   18.807643    3.119139
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.530556  see above
  kinetic energy EKIN   =        10.292202
  kin. lattice  EKIN_LAT=         0.000000  (temperature  266.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.238353 eV

  maximum distance moved by ions :      0.97E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.992
    WAVPRE:  cpu time      0.2204: real time      0.2317
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135911.77 KBytes
  max/ min on nodes  :       6987.70       4308.00

    ORTHCH:  cpu time      0.2549: real time      0.2563
     LOOP+:  cpu time      9.9560: real time     10.0617


--------------------------------------- Iteration    574(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7681: real time      2.7882
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0029: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      2.8932: real time      2.9142

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1131959E+00  (-0.1961022E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1101691 magnetization 

  free energy =  -0.179864376632E+04  energy without entropy=  -0.179862667866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0623
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.0242: real time      1.0314
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4344: real time      1.4451

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1647826E-02  (-0.1826531E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1029607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4940
  0.4940

  free energy =  -0.179864541415E+04  energy without entropy=  -0.179863141979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2277: real time      0.2294
  RMM-DIIS:  cpu time      1.2046: real time      1.2130
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6127: real time      1.6239

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.8609943E-04  (-0.4357521E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1078317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4128
  0.4869  0.3387

  free energy =  -0.179864550025E+04  energy without entropy=  -0.179862980161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      0.8113: real time      0.8171
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1681: real time      1.1761

 eigenvalue-minimisations  :  1124
 total energy-change (2. order) : 0.7965929E-04  (-0.5020514E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1078317 magnetization 

  free energy =  -0.179864542059E+04  energy without entropy=  -0.179862983626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0519
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5942: real time      0.5981
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.64542059 eV

  energy  without entropy=    -1798.62983626  energy(sigma->0) =    -1798.63762842
 
 d Force = 0.1147362E+00[ 0.681E-01, 0.161E+00]  d Energy = 0.1148648E+00-0.129E-03
 d Force = 0.2423740E+01[ 0.219E+01, 0.266E+01]  d Ewald  = 0.2423786E+01-0.458E-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     3.389823    1.079752
  FORCE total and by dimension   18.701859    3.082331
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.645421  see above
  kinetic energy EKIN   =        10.406681
  kin. lattice  EKIN_LAT=         0.000000  (temperature  269.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.238740 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2240: real time      0.2340
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135915.61 KBytes
  max/ min on nodes  :       6983.78       4309.94

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.4979: real time      8.5693


--------------------------------------- Iteration    575(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.3940: real time      3.4195
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.5192: real time      3.5456

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1331119E+00  (-0.2974874E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0996590 magnetization 

  free energy =  -0.179877861211E+04  energy without entropy=  -0.179876692853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0856
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      1.0210: real time      1.0284
    ORTHCH:  cpu time      0.0556: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4570: real time      1.4678

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1263691E-02  (-0.2121953E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1082284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6888
  0.6888

  free energy =  -0.179877987580E+04  energy without entropy=  -0.179876503127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      1.1778: real time      1.1946
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5867: real time      1.6060

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4014957E-03  (-0.4610578E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0989577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5186
  0.6707  0.3664

  free energy =  -0.179878027730E+04  energy without entropy=  -0.179876901945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.8993: real time      0.9070
    ORTHCH:  cpu time      0.0571: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.3098: real time      1.3204

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) : 0.1047069E-03  (-0.6528118E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1029862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6629
  0.8239  0.8239  0.3409

  free energy =  -0.179878017259E+04  energy without entropy=  -0.179876733134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   5)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.7051: real time      0.7100
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.0633: real time      1.0704

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.3174858E-04  (-0.2513652E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1029862 magnetization 

  free energy =  -0.179878014084E+04  energy without entropy=  -0.179876717344E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5834: real time      0.5867
    FORCOR:  cpu time      0.1006: real time      0.1009
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.78014084 eV

  energy  without entropy=    -1798.76717344  energy(sigma->0) =    -1798.77365714
 
 d Force = 0.1345832E+00[ 0.867E-01, 0.183E+00]  d Energy = 0.1347203E+00-0.137E-03
 d Force = 0.2389229E+01[ 0.215E+01, 0.263E+01]  d Ewald  = 0.2389286E+01-0.575E-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     3.451547    1.071913
  FORCE total and by dimension   18.566085    3.008456
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.780141  see above
  kinetic energy EKIN   =        10.540943
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.239198 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1896: real time      0.2002
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135909.62 KBytes
  max/ min on nodes  :       6985.43       4309.47

    ORTHCH:  cpu time      0.2252: real time      0.2264
     LOOP+:  cpu time     10.2811: real time     10.3768


--------------------------------------- Iteration    576(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8109: real time      2.8302
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9339: real time      2.9541

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1475216E+00  (-0.1902408E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0981481 magnetization 

  free energy =  -0.179892769420E+04  energy without entropy=  -0.179891718792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0617
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2360: real time      0.2376
  RMM-DIIS:  cpu time      1.0769: real time      1.0840
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4941: real time      1.5049

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1206318E-02  (-0.1680504E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0951440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7255
  0.7255

  free energy =  -0.179892890052E+04  energy without entropy=  -0.179892017739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2332: real time      0.2346
  RMM-DIIS:  cpu time      1.2079: real time      1.2164
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6218: real time      1.6329

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3186147E-03  (-0.3785521E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1003508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5044
  0.5360  0.4728

  free energy =  -0.179892921913E+04  energy without entropy=  -0.179891873294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2340: real time      0.2355
  RMM-DIIS:  cpu time      0.7941: real time      0.7994
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.1552: real time      1.1628

 eigenvalue-minimisations  :  1095
 total energy-change (2. order) : 0.2740843E-04  (-0.3872626E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1003508 magnetization 

  free energy =  -0.179892919172E+04  energy without entropy=  -0.179891959855E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5854: real time      0.5886
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.92919172 eV

  energy  without entropy=    -1798.91959855  energy(sigma->0) =    -1798.92439514
 
 d Force = 0.1489440E+00[ 0.994E-01, 0.199E+00]  d Energy = 0.1490509E+00-0.107E-03
 d Force = 0.2328544E+01[ 0.208E+01, 0.257E+01]  d Ewald  = 0.2328615E+01-0.705E-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     3.493922    1.063009
  FORCE total and by dimension   18.411854    2.936328
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.929192  see above
  kinetic energy EKIN   =        10.689526
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.239666 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1883: real time      0.1995
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135905.93 KBytes
  max/ min on nodes  :       6983.88       4308.77

    ORTHCH:  cpu time      0.2585: real time      0.2599
     LOOP+:  cpu time      8.5831: real time      8.6551


--------------------------------------- Iteration    577(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8490: real time      2.8731
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9727: real time      2.9976

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1553435E+00  (-0.2086945E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0931637 magnetization 

  free energy =  -0.179908456261E+04  energy without entropy=  -0.179907762379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      1.0220: real time      1.0288
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4344: real time      1.4437

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1431031E-02  (-0.1636069E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0934261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5993
  0.5993

  free energy =  -0.179908599364E+04  energy without entropy=  -0.179907908257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0223: real time      0.0223
    EDDIAG:  cpu time      0.2740: real time      0.2756
  RMM-DIIS:  cpu time      1.1862: real time      1.1967
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6528: real time      1.6660

 eigenvalue-minimisations  :  1740
 total energy-change (2. order) :-0.2619558E-03  (-0.3192539E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0934077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5284
  0.5284  0.5284

  free energy =  -0.179908625560E+04  energy without entropy=  -0.179907943226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      0.8300: real time      0.8360
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1864: real time      1.1946

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) :-0.1216391E-04  (-0.4346165E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0934077 magnetization 

  free energy =  -0.179908626776E+04  energy without entropy=  -0.179907938300E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0493
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5836: real time      0.5870
    FORCOR:  cpu time      0.1296: real time      0.1301
    FORHAR:  cpu time      0.0569: real time      0.0571
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.08626776 eV

  energy  without entropy=    -1799.07938300  energy(sigma->0) =    -1799.08282538
 
 d Force = 0.1568543E+00[ 0.105E+00, 0.208E+00]  d Energy = 0.1570760E+00-0.222E-03
 d Force = 0.2237042E+01[ 0.198E+01, 0.249E+01]  d Ewald  = 0.2237133E+01-0.910E-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     3.514977    1.053520
  FORCE total and by dimension   18.247504    2.959257
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.086268  see above
  kinetic energy EKIN   =        10.846011
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.240256 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1906: real time      0.2008
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135911.12 KBytes
  max/ min on nodes  :       6984.57       4309.46

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.6352: real time      8.7111


--------------------------------------- Iteration    578(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.8248: real time      2.8491
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9491: real time      2.9743

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1566587E+00  (-0.1618216E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0873081 magnetization 

  free energy =  -0.179924291427E+04  energy without entropy=  -0.179923852768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2309: real time      0.2328
  RMM-DIIS:  cpu time      1.0214: real time      1.0288
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4336: real time      1.4440

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1235576E-02  (-0.1804451E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0886742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7263
  0.7263

  free energy =  -0.179924414985E+04  energy without entropy=  -0.179923962150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      1.1874: real time      1.1960
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5959: real time      1.6072

 eigenvalue-minimisations  :  1754
 total energy-change (2. order) :-0.3144488E-03  (-0.3667457E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0890558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8413
  0.8413  0.8413

  free energy =  -0.179924446429E+04  energy without entropy=  -0.179924004920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.8754: real time      0.8820
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2325: real time      1.2415

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) : 0.5185785E-04  (-0.4918411E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0890558 magnetization 

  free energy =  -0.179924441244E+04  energy without entropy=  -0.179923997352E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5829: real time      0.5863
    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  =     -1799.24441244 eV

  energy  without entropy=    -1799.23997352  energy(sigma->0) =    -1799.24219298
 
 d Force = 0.1580062E+00[ 0.105E+00, 0.211E+00]  d Energy = 0.1581447E+00-0.138E-03
 d Force = 0.2115081E+01[ 0.185E+01, 0.238E+01]  d Ewald  = 0.2115185E+01-0.104E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.517187    1.044306
  FORCE total and by dimension   18.087919    2.966682
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.244412  see above
  kinetic energy EKIN   =        11.003669
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.240744 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1833: real time      0.2506
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135918.88 KBytes
  max/ min on nodes  :       6982.35       4310.50

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.5465: real time      8.6804


--------------------------------------- Iteration    579(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7399: real time      2.7607
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8642: real time      2.8857

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1509791E+00  (-0.1855743E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0846467 magnetization 

  free energy =  -0.179939544342E+04  energy without entropy=  -0.179939268959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2346: real time      0.2361
  RMM-DIIS:  cpu time      1.0221: real time      1.0294
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4399: real time      1.4498

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1463385E-02  (-0.1907924E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0842825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7553
  0.7553

  free energy =  -0.179939690681E+04  energy without entropy=  -0.179939464227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2578: real time      0.2594
  RMM-DIIS:  cpu time      1.2172: real time      1.2278
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6550: real time      1.6685

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.3704986E-03  (-0.4070044E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0848218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7243
  0.7243  0.7243

  free energy =  -0.179939727731E+04  energy without entropy=  -0.179939485477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2378: real time      0.2393
  RMM-DIIS:  cpu time      0.8437: real time      0.8500
    ORTHCH:  cpu time      0.0631: real time      0.0634
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2166: real time      1.2252

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) : 0.1081155E-04  (-0.4794839E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0848218 magnetization 

  free energy =  -0.179939726649E+04  energy without entropy=  -0.179939484999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0675: real time      0.0678
    FORLOC:  cpu time      0.0474: real time      0.0475
    FORNL :  cpu time      0.6006: real time      0.6042
    FORCOR:  cpu time      0.1006: real time      0.1009
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.39726649 eV

  energy  without entropy=    -1799.39484999  energy(sigma->0) =    -1799.39605824
 
 d Force = 0.1526501E+00[ 0.974E-01, 0.208E+00]  d Energy = 0.1528541E+00-0.204E-03
 d Force = 0.1963395E+01[ 0.169E+01, 0.223E+01]  d Ewald  = 0.1963511E+01-0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0785


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.498165    1.036210
  FORCE total and by dimension   17.947682    2.956731
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.397266  see above
  kinetic energy EKIN   =        11.156020
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.241246 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1834: real time      0.2271
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135924.01 KBytes
  max/ min on nodes  :       6980.85       4310.24

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.5548: real time      8.6618


--------------------------------------- Iteration    580(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7118: real time      2.7324
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8360: real time      2.8575

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1398360E+00  (-0.2378839E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0796660 magnetization 

  free energy =  -0.179953711332E+04  energy without entropy=  -0.179953601374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0652
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.1223: real time      1.1308
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5349: real time      1.5501

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1583299E-02  (-0.1741740E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0808332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6628
  0.6628

  free energy =  -0.179953869662E+04  energy without entropy=  -0.179953763628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0831: real time      0.0836
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2388: real time      0.2403
  RMM-DIIS:  cpu time      1.2446: real time      1.2540
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6885: real time      1.7005

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3242604E-03  (-0.3600145E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0815066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5979
  0.5979  0.5979

  free energy =  -0.179953902088E+04  energy without entropy=  -0.179953796655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      0.8446: real time      0.8511
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2036: real time      1.2127

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.6188362E-05  (-0.4418041E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0815066 magnetization 

  free energy =  -0.179953902707E+04  energy without entropy=  -0.179953797200E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5836: real time      0.5870
    FORCOR:  cpu time      0.1007: real time      0.1091
    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  =     -1799.53902707 eV

  energy  without entropy=    -1799.53797200  energy(sigma->0) =    -1799.53849953
 
 d Force = 0.1415141E+00[ 0.847E-01, 0.198E+00]  d Energy = 0.1417606E+00-0.246E-03
 d Force = 0.1785846E+01[ 0.151E+01, 0.206E+01]  d Ewald  = 0.1785968E+01-0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.459608    1.029939
  FORCE total and by dimension   17.839073    2.932217
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.539027  see above
  kinetic energy EKIN   =        11.297317
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.241710 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   275.746
 mean temperature <T/S>/<1/S>  :   275.746

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1934: real time      0.2354
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135928.20 KBytes
  max/ min on nodes  :       6978.68       4312.77

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.6070: real time      8.7251


--------------------------------------- Iteration    581(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.7468: real time      2.7670
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8716: real time      2.8926

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1242340E+00  (-0.1898756E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0776316 magnetization 

  free energy =  -0.179966325488E+04  energy without entropy=  -0.179966293046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0621
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2302: real time      0.2320
  RMM-DIIS:  cpu time      1.0193: real time      1.0262
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4308: real time      1.4414

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1525679E-02  (-0.1729881E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0779567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6190
  0.6190

  free energy =  -0.179966478056E+04  energy without entropy=  -0.179966448932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2307: real time      0.2321
  RMM-DIIS:  cpu time      1.2429: real time      1.2522
    ORTHCH:  cpu time      0.0830: real time      0.0894
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0532
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6812: real time      1.7012

 eigenvalue-minimisations  :  1771
 total energy-change (2. order) :-0.3298274E-03  (-0.3788398E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0781230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6008
  0.6008  0.6008

  free energy =  -0.179966511039E+04  energy without entropy=  -0.179966481499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      0.8478: real time      0.8544
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2065: real time      1.2154

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) : 0.8907096E-05  (-0.4413522E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0781230 magnetization 

  free energy =  -0.179966510148E+04  energy without entropy=  -0.179966480000E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5828: real time      0.5863
    FORCOR:  cpu time      0.1011: real time      0.1017
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.66510148 eV

  energy  without entropy=    -1799.66480000  energy(sigma->0) =    -1799.66495074
 
 d Force = 0.1257831E+00[ 0.677E-01, 0.184E+00]  d Energy = 0.1260744E+00-0.291E-03
 d Force = 0.1587956E+01[ 0.131E+01, 0.187E+01]  d Ewald  = 0.1588073E+01-0.117E-03


--------------------------------------------------------------------------------------------------------


    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     3.402577    1.026088
  FORCE total and by dimension   17.772362    2.891938
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.665101  see above
  kinetic energy EKIN   =        11.422978
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.242123 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1905: real time      0.2002
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135936.37 KBytes
  max/ min on nodes  :       6978.59       4314.06

    ORTHCH:  cpu time      0.2240: real time      0.2257
     LOOP+:  cpu time      8.5321: real time      8.6137


--------------------------------------- Iteration    582(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7659: real time      2.7855
       DOS:  cpu time      0.0006: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8897: real time      2.9103

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1053060E+00  (-0.2304124E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0736081 magnetization 

  free energy =  -0.179977041640E+04  energy without entropy=  -0.179977036376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.0930
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2326: real time      0.2341
  RMM-DIIS:  cpu time      1.0247: real time      1.0316
    ORTHCH:  cpu time      0.0566: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4704: real time      1.4801

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1538625E-02  (-0.1983019E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0750543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7174
  0.7174

  free energy =  -0.179977195502E+04  energy without entropy=  -0.179977189731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2366: real time      0.2382
  RMM-DIIS:  cpu time      1.2065: real time      1.2151
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6242: real time      1.6355

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.3811613E-03  (-0.4200642E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0758884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8153
  0.8153  0.8153

  free energy =  -0.179977233618E+04  energy without entropy=  -0.179977227767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2357: real time      0.2372
  RMM-DIIS:  cpu time      0.8981: real time      0.9047
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2621: real time      1.2710

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) : 0.3351449E-04  (-0.5498368E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0758884 magnetization 

  free energy =  -0.179977230267E+04  energy without entropy=  -0.179977224499E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5819: real time      0.5853
    FORCOR:  cpu time      0.0981: real time      0.1026
    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  =     -1799.77230267 eV

  energy  without entropy=    -1799.77224499  energy(sigma->0) =    -1799.77227383
 
 d Force = 0.1069987E+00[ 0.481E-01, 0.166E+00]  d Energy = 0.1072012E+00-0.203E-03
 d Force = 0.1376901E+01[ 0.109E+01, 0.166E+01]  d Ewald  = 0.1377020E+01-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: 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     3.327664    1.025013
  FORCE total and by dimension   17.753740    2.838782
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.772303  see above
  kinetic energy EKIN   =        11.529967
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.242335 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1850: real time      0.2172
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135936.93 KBytes
  max/ min on nodes  :       6976.38       4313.99

    ORTHCH:  cpu time      0.2659: real time      0.2673
     LOOP+:  cpu time      8.6204: real time      8.7256


--------------------------------------- Iteration    583(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0620
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8896: real time      2.9092
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0159: real time      3.0363

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.8541789E-01  (-0.1709627E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0727709 magnetization 

  free energy =  -0.179985775408E+04  energy without entropy=  -0.179985774749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0619
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.0225: real time      1.0297
    ORTHCH:  cpu time      0.0566: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4364: real time      1.4480

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1377158E-02  (-0.1766509E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0729748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7299
  0.7299

  free energy =  -0.179985913123E+04  energy without entropy=  -0.179985912433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2299: real time      0.2315
  RMM-DIIS:  cpu time      1.1996: real time      1.2082
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6107: real time      1.6219

 eigenvalue-minimisations  :  1758
 total energy-change (2. order) :-0.3367195E-03  (-0.3689644E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0730142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7396
  0.7396  0.7396

  free energy =  -0.179985946795E+04  energy without entropy=  -0.179985946058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8534: real time      0.8594
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2090: real time      1.2173

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) : 0.1430156E-04  (-0.4787887E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0730142 magnetization 

  free energy =  -0.179985945365E+04  energy without entropy=  -0.179985944608E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.6299: real time      0.6335
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0505: real time      0.0506
    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  =     -1799.85945365 eV

  energy  without entropy=    -1799.85944608  energy(sigma->0) =    -1799.85944986
 
 d Force = 0.8693044E-01[ 0.277E-01, 0.146E+00]  d Energy = 0.8715098E-01-0.221E-03
 d Force = 0.1160033E+01[ 0.870E+00, 0.145E+01]  d Ewald  = 0.1160144E+01-0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.231731    1.026880
  FORCE total and by dimension   17.786080    2.766705
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.859454  see above
  kinetic energy EKIN   =        11.617003
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.242451 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.1900: real time      0.1993
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135934.00 KBytes
  max/ min on nodes  :       6975.14       4317.80

    ORTHCH:  cpu time      0.2652: real time      0.2668
     LOOP+:  cpu time      8.7029: real time      8.7746


--------------------------------------- Iteration    584(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0640
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8282: real time      2.8518
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9561: real time      2.9805

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6582496E-01  (-0.1873409E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0694125 magnetization 

  free energy =  -0.179992529291E+04  energy without entropy=  -0.179992529219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2377: real time      0.2394
  RMM-DIIS:  cpu time      1.0488: real time      1.0558
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4703: real time      1.4800

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1483649E-02  (-0.1695982E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0704026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6708
  0.6708

  free energy =  -0.179992677656E+04  energy without entropy=  -0.179992677578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2349: real time      0.2364
  RMM-DIIS:  cpu time      1.2112: real time      1.2199
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0518
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6282: real time      1.6399

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3421679E-03  (-0.3752190E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0709813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6095
  0.6095  0.6095

  free energy =  -0.179992711873E+04  energy without entropy=  -0.179992711793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2358: real time      0.2375
  RMM-DIIS:  cpu time      0.8749: real time      0.8811
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2383: real time      1.2469

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) : 0.3544119E-06  (-0.4297056E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0709813 magnetization 

  free energy =  -0.179992711837E+04  energy without entropy=  -0.179992711757E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0484: real time      0.0488
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5817: real time      0.5851
    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  =     -1799.92711837 eV

  energy  without entropy=    -1799.92711757  energy(sigma->0) =    -1799.92711797
 
 d Force = 0.6740709E-01[ 0.825E-02, 0.127E+00]  d Energy = 0.6766472E-01-0.258E-03
 d Force = 0.9453092E+00[ 0.654E+00, 0.124E+01]  d Ewald  = 0.9454017E+00-0.925E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.126283    1.031747
  FORCE total and by dimension   17.870390    2.685760
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.927118  see above
  kinetic energy EKIN   =        11.684631
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.242488 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.012
    WAVPRE:  cpu time      0.1889: real time      0.1990
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135938.39 KBytes
  max/ min on nodes  :       6975.19       4318.61

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6311: real time      8.7261


--------------------------------------- Iteration    585(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7834: real time      2.8118
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9081: real time      2.9373

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4858999E-01  (-0.2060653E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0685339 magnetization 

  free energy =  -0.179997570872E+04  energy without entropy=  -0.179997570865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2363: real time      0.2379
  RMM-DIIS:  cpu time      1.0236: real time      1.0307
    ORTHCH:  cpu time      0.0564: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4406: real time      1.4508

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1695956E-02  (-0.1960381E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0682795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6668
  0.6668

  free energy =  -0.179997740467E+04  energy without entropy=  -0.179997740461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2352: real time      0.2366
  RMM-DIIS:  cpu time      1.2208: real time      1.2293
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6379: real time      1.6490

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4239216E-03  (-0.4582204E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0681101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6782
  0.6782  0.6782

  free energy =  -0.179997782859E+04  energy without entropy=  -0.179997782853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      0.8701: real time      0.8763
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2296: real time      1.2381

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) : 0.6041038E-05  (-0.5204268E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0681101 magnetization 

  free energy =  -0.179997782255E+04  energy without entropy=  -0.179997782249E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5834: real time      0.5868
    FORCOR:  cpu time      0.1012: real time      0.1015
    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  =     -1799.97782255 eV

  energy  without entropy=    -1799.97782249  energy(sigma->0) =    -1799.97782252
 
 d Force = 0.5044049E-01[-0.804E-02, 0.109E+00]  d Energy = 0.5070418E-01-0.264E-03
 d Force = 0.7394924E+00[ 0.449E+00, 0.103E+01]  d Ewald  = 0.7395673E+00-0.749E-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     3.002182    1.039142
  FORCE total and by dimension   17.998472    2.588825
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.977823  see above
  kinetic energy EKIN   =        11.735385
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.242438 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.015
    WAVPRE:  cpu time      0.1907: real time      0.2007
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135938.53 KBytes
  max/ min on nodes  :       6974.85       4319.72

    ORTHCH:  cpu time      0.2228: real time      0.2240
     LOOP+:  cpu time      8.5586: real time      8.6388


--------------------------------------- Iteration    586(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8300: real time      2.8508
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9547: real time      2.9764

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.3606327E-01  (-0.2142184E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0644516 magnetization 

  free energy =  -0.180001389186E+04  energy without entropy=  -0.180001389186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      1.0635: real time      1.0707
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4794: real time      1.4892

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1487041E-02  (-0.1953737E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0653351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7326
  0.7326

  free energy =  -0.180001537890E+04  energy without entropy=  -0.180001537890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2351: real time      0.2365
  RMM-DIIS:  cpu time      1.2168: real time      1.2253
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6333: real time      1.6444

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4100561E-03  (-0.4400397E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0660204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8383
  0.8383  0.8383

  free energy =  -0.180001578896E+04  energy without entropy=  -0.180001578896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2878: real time      0.2896
  RMM-DIIS:  cpu time      0.9026: real time      0.9090
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3190: real time      1.3280

 eigenvalue-minimisations  :  1285
 total energy-change (2. order) : 0.2812846E-04  (-0.5646640E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0660204 magnetization 

  free energy =  -0.180001576083E+04  energy without entropy=  -0.180001576083E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5833: real time      0.5897
    FORCOR:  cpu time      0.1010: real time      0.1014
    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  =     -1800.01576083 eV

  energy  without entropy=    -1800.01576083  energy(sigma->0) =    -1800.01576083
 
 d Force = 0.3775014E-01[-0.196E-01, 0.951E-01]  d Energy = 0.3793828E-01-0.188E-03
 d Force = 0.5487632E+00[ 0.259E+00, 0.838E+00]  d Ewald  = 0.5488139E+00-0.506E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.057795    1.048180
  FORCE total and by dimension   18.155014    2.477641
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.015761  see above
  kinetic energy EKIN   =        11.773510
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.242250 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.016
    WAVPRE:  cpu time      0.1853: real time      0.2293
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135943.15 KBytes
  max/ min on nodes  :       6975.25       4317.45

    ORTHCH:  cpu time      0.2270: real time      0.2283
     LOOP+:  cpu time      8.7284: real time      8.8372


--------------------------------------- Iteration    587(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9517: real time      2.9735
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0746: real time      3.0973

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.2855219E-01  (-0.2368927E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0638072 magnetization 

  free energy =  -0.180004434115E+04  energy without entropy=  -0.180004434115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0636
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2338: real time      0.2353
  RMM-DIIS:  cpu time      1.0735: real time      1.0807
    ORTHCH:  cpu time      0.0554: real time      0.0558
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4855: real time      1.4987

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1556649E-02  (-0.1835164E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0632142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7245
  0.7245

  free energy =  -0.180004589780E+04  energy without entropy=  -0.180004589780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0821: real time      0.0828
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2635: real time      0.2654
  RMM-DIIS:  cpu time      1.2153: real time      1.2239
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6812: real time      1.6930

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.3842634E-03  (-0.4007122E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0629257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7141
  0.7141  0.7141

  free energy =  -0.180004628207E+04  energy without entropy=  -0.180004628206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      0.8522: real time      0.8582
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2094: real time      1.2177

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.8563802E-08  (-0.4780044E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0629257 magnetization 

  free energy =  -0.180004628207E+04  energy without entropy=  -0.180004628207E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5834: real time      0.5867
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1800.04628207 eV

  energy  without entropy=    -1800.04628207  energy(sigma->0) =    -1800.04628207
 
 d Force = 0.3033927E-01[-0.259E-01, 0.865E-01]  d Energy = 0.3052124E-01-0.182E-03
 d Force = 0.3763538E+00[ 0.879E-01, 0.665E+00]  d Ewald  = 0.3763930E+00-0.392E-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     3.505076    1.057628
  FORCE total and by dimension   18.318651    2.359970
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.046282  see above
  kinetic energy EKIN   =        11.804242
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.242040 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.016
    WAVPRE:  cpu time      0.1884: real time      0.1985
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135933.13 KBytes
  max/ min on nodes  :       6978.16       4316.84

    ORTHCH:  cpu time      0.2240: real time      0.2254
     LOOP+:  cpu time      8.7901: real time      8.8661


--------------------------------------- Iteration    588(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7776: real time      2.7984
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9014: real time      2.9231

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2684287E-01  (-0.1750420E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0592510 magnetization 

  free energy =  -0.180007312493E+04  energy without entropy=  -0.180007312493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0614
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2366: real time      0.2381
  RMM-DIIS:  cpu time      1.0370: real time      1.0444
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4561: real time      1.4670

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1500225E-02  (-0.1676880E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0600208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6578
  0.6578

  free energy =  -0.180007462516E+04  energy without entropy=  -0.180007462516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2343: real time      0.2358
  RMM-DIIS:  cpu time      1.3097: real time      1.3254
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7232: real time      1.7415

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3723185E-03  (-0.3948950E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0605834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6237
  0.6237  0.6237

  free energy =  -0.180007499748E+04  energy without entropy=  -0.180007499748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2344: real time      0.2359
  RMM-DIIS:  cpu time      0.8367: real time      0.8429
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1998: real time      1.2082

 eigenvalue-minimisations  :  1158
 total energy-change (2. order) :-0.5230075E-05  (-0.4336514E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0605834 magnetization 

  free energy =  -0.180007500271E+04  energy without entropy=  -0.180007500271E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5842: real time      0.5874
    FORCOR:  cpu time      0.1017: 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  =     -1800.07500271 eV

  energy  without entropy=    -1800.07500271  energy(sigma->0) =    -1800.07500271
 
 d Force = 0.2850801E-01[-0.264E-01, 0.835E-01]  d Energy = 0.2872063E-01-0.213E-03
 d Force = 0.2234651E+00[-0.644E-01, 0.511E+00]  d Ewald  = 0.2235038E+00-0.387E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0798


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.859274    1.066126
  FORCE total and by dimension   18.465842    2.528968
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.075003  see above
  kinetic energy EKIN   =        11.833110
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.241893 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.014
    WAVPRE:  cpu time      0.1844: real time      0.2090
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135937.41 KBytes
  max/ min on nodes  :       6980.85       4317.64

    ORTHCH:  cpu time      0.2251: real time      0.2263
     LOOP+:  cpu time      8.6232: real time      8.7184


--------------------------------------- Iteration    589(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7615: real time      2.7811
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8849: real time      2.9053

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.3014770E-01  (-0.1939540E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0578976 magnetization 

  free energy =  -0.180010514517E+04  energy without entropy=  -0.180010514517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0863: real time      0.0868
    SETDIJ:  cpu time      0.0103: real time      0.0103
    EDDIAG:  cpu time      0.2349: real time      0.2365
  RMM-DIIS:  cpu time      1.0234: real time      1.0302
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4643: real time      1.4738

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1528750E-02  (-0.1806612E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0572531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6996
  0.6996

  free energy =  -0.180010667392E+04  energy without entropy=  -0.180010667392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2382: real time      0.2401
  RMM-DIIS:  cpu time      1.2158: real time      1.2241
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6365: real time      1.6478

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4047272E-03  (-0.4252146E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0569766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7602
  0.7602  0.7602

  free energy =  -0.180010707865E+04  energy without entropy=  -0.180010707865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2341: real time      0.2357
  RMM-DIIS:  cpu time      0.8718: real time      0.8783
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2345: real time      1.2432

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) : 0.8426490E-05  (-0.4932778E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0569766 magnetization 

  free energy =  -0.180010707022E+04  energy without entropy=  -0.180010707022E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0615: real time      0.0619
    FORLOC:  cpu time      0.0495: real time      0.0497
    FORNL :  cpu time      0.6005: real time      0.6040
    FORCOR:  cpu time      0.1017: real time      0.1021
    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  =     -1800.10707022 eV

  energy  without entropy=    -1800.10707022  energy(sigma->0) =    -1800.10707022
 
 d Force = 0.3184320E-01[-0.221E-01, 0.858E-01]  d Energy = 0.3206752E-01-0.224E-03
 d Force = 0.8823941E-01[-0.200E+00, 0.377E+00]  d Ewald  = 0.8828120E-01-0.418E-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     4.092425    1.072479
  FORCE total and by dimension   18.575881    2.711987
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.107070  see above
  kinetic energy EKIN   =        11.865227
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.241843 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.1895: real time      0.2002
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135926.02 KBytes
  max/ min on nodes  :       6979.36       4318.13

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      8.6049: real time      8.6763


--------------------------------------- Iteration    590(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.9021: real time      2.9237
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0268: real time      3.0493

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.3730313E-01  (-0.2081249E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0528527 magnetization 

  free energy =  -0.180014438177E+04  energy without entropy=  -0.180014438177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0622
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      1.0220: real time      1.0295
    ORTHCH:  cpu time      0.0567: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4361: real time      1.4475

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1483786E-02  (-0.1785571E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0536229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7240
  0.7240

  free energy =  -0.180014586556E+04  energy without entropy=  -0.180014586556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.2093: real time      1.2178
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6189: real time      1.6299

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3843104E-03  (-0.3989972E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0542093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  0.7855  0.7855

  free energy =  -0.180014624987E+04  energy without entropy=  -0.180014624987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.9362: real time      0.9424
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.2954: real time      1.3040

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) : 0.5444846E-05  (-0.4900507E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0542093 magnetization 

  free energy =  -0.180014624443E+04  energy without entropy=  -0.180014624443E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0887: real time      0.0891
    FORLOC:  cpu time      0.0422: real time      0.0423
    FORNL :  cpu time      0.5942: real time      0.5976
    FORCOR:  cpu time      0.0984: 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  =     -1800.14624443 eV

  energy  without entropy=    -1800.14624443  energy(sigma->0) =    -1800.14624443
 
 d Force = 0.3896653E-01[-0.144E-01, 0.923E-01]  d Energy = 0.3917420E-01-0.208E-03
 d Force =-0.3306044E-01[-0.324E+00, 0.258E+00]  d Ewald  =-0.3300410E-01-0.563E-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     4.186365    1.075346
  FORCE total and by dimension   18.625532    2.833617
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.146244  see above
  kinetic energy EKIN   =        11.904338
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.241907 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   303.166
 mean temperature <T/S>/<1/S>  :   303.166

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.2174: real time      0.2592
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135924.48 KBytes
  max/ min on nodes  :       6978.64       4318.34

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.7970: real time      8.9056


--------------------------------------- Iteration    591(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.8844: real time      2.9051
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0109: real time      3.0325

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.4635297E-01  (-0.1758509E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0510544 magnetization 

  free energy =  -0.180019260284E+04  energy without entropy=  -0.180019260284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.0206: real time      1.0280
    ORTHCH:  cpu time      0.0569: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0017
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4326: real time      1.4446

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1339704E-02  (-0.1572850E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0505168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7038
  0.7038

  free energy =  -0.180019394254E+04  energy without entropy=  -0.180019394254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.2778: real time      1.2866
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6905: real time      1.7020

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3444729E-03  (-0.3568637E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0502582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7159
  0.7159  0.7159

  free energy =  -0.180019428702E+04  energy without entropy=  -0.180019428702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0616
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      0.8219: real time      0.8274
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.1813: real time      1.1901

 eigenvalue-minimisations  :  1161
 total energy-change (2. order) :-0.3348396E-06  (-0.4234011E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0502582 magnetization 

  free energy =  -0.180019428735E+04  energy without entropy=  -0.180019428735E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0504
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5882: real time      0.5918
    FORCOR:  cpu time      0.1012: 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  =     -1800.19428735 eV

  energy  without entropy=    -1800.19428735  energy(sigma->0) =    -1800.19428735
 
 d Force = 0.4782346E-01[-0.551E-02, 0.101E+00]  d Energy = 0.4804292E-01-0.219E-03
 d Force =-0.1458535E+00[-0.441E+00, 0.149E+00]  d Ewald  =-0.1457740E+00-0.795E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.129526    1.074267
  FORCE total and by dimension   18.606851    2.912762
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.194287  see above
  kinetic energy EKIN   =        11.952159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.242129 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1978: real time      0.2153
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135927.10 KBytes
  max/ min on nodes  :       6977.89       4317.39

    ORTHCH:  cpu time      0.2249: real time      0.2262
     LOOP+:  cpu time      8.6690: real time      8.7506


--------------------------------------- Iteration    592(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      2.6875: real time      2.7064
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8101: real time      2.8299

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5444151E-01  (-0.2100525E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0452085 magnetization 

  free energy =  -0.180024872852E+04  energy without entropy=  -0.180024872852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0228: real time      1.0295
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4343: real time      1.4436

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1368609E-02  (-0.1634378E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0461170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7298
  0.7298

  free energy =  -0.180025009713E+04  energy without entropy=  -0.180025009713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2271: real time      0.2285
  RMM-DIIS:  cpu time      1.2150: real time      1.2252
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0511
    MIXING:  cpu time      0.0010: real time      0.0389
    --------------------------------------------
      LOOP:  cpu time      1.6206: real time      1.6714

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3678349E-03  (-0.3760892E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0468555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  0.7737  0.7737

  free energy =  -0.180025046497E+04  energy without entropy=  -0.180025046497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0584
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2265: real time      0.2281
  RMM-DIIS:  cpu time      0.8466: real time      0.8533
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1992: real time      1.2084

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.1606917E-05  (-0.4707445E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0468555 magnetization 

  free energy =  -0.180025046657E+04  energy without entropy=  -0.180025046657E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5824: real time      0.5860
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1800.25046657 eV

  energy  without entropy=    -1800.25046657  energy(sigma->0) =    -1800.25046657
 
 d Force = 0.5587526E-01[ 0.174E-02, 0.110E+00]  d Energy = 0.5617922E-01-0.304E-03
 d Force =-0.2552780E+00[-0.556E+00, 0.452E-01]  d Ewald  =-0.2551796E+00-0.984E-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     3.922702    1.069309
  FORCE total and by dimension   18.520979    2.907075
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.250467  see above
  kinetic energy EKIN   =        12.007892
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.242575 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1887: real time      0.1989
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135930.37 KBytes
  max/ min on nodes  :       6978.47       4317.38

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.4043: real time      8.5165


--------------------------------------- Iteration    593(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7639: real time      2.7846
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8892: real time      2.9106

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5869725E-01  (-0.2400964E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0423388 magnetization 

  free energy =  -0.180030916221E+04  energy without entropy=  -0.180030916221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2360: real time      0.2376
  RMM-DIIS:  cpu time      1.0247: real time      1.0318
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4416: real time      1.4515

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1665557E-02  (-0.1944796E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0424151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7389
  0.7389

  free energy =  -0.180031082777E+04  energy without entropy=  -0.180031082777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2365: real time      0.2381
  RMM-DIIS:  cpu time      1.2748: real time      1.2840
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6914: real time      1.7034

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5042202E-03  (-0.5092437E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0425028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8030
  0.8030  0.8030

  free energy =  -0.180031133199E+04  energy without entropy=  -0.180031133199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2349: real time      0.2365
  RMM-DIIS:  cpu time      0.8923: real time      0.8986
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2559: real time      1.2646

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.8608287E-05  (-0.5753611E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0425028 magnetization 

  free energy =  -0.180031134060E+04  energy without entropy=  -0.180031134060E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5829: real time      0.5864
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0492: real time      0.0525
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.31134060 eV

  energy  without entropy=    -1800.31134060  energy(sigma->0) =    -1800.31134060
 
 d Force = 0.6055577E-01[ 0.498E-02, 0.116E+00]  d Energy = 0.6087403E-01-0.318E-03
 d Force =-0.3654136E+00[-0.673E+00,-0.580E-01]  d Ewald  =-0.3653054E+00-0.108E-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     3.693114    1.061460
  FORCE total and by dimension   18.385025    2.823584
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.311341  see above
  kinetic energy EKIN   =        12.068199
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.243142 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1845: real time      0.2235
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135932.02 KBytes
  max/ min on nodes  :       6976.16       4316.92

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.6152: real time      8.7390


--------------------------------------- Iteration    594(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.9237: real time      2.9446
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.0493: real time      3.0711

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5814226E-01  (-0.3049122E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0370717 magnetization 

  free energy =  -0.180036947425E+04  energy without entropy=  -0.180036947425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0640
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2343: real time      0.2358
  RMM-DIIS:  cpu time      1.1436: real time      1.1516
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5573: real time      1.5711

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1740399E-02  (-0.1921960E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0380788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7092
  0.7092

  free energy =  -0.180037121465E+04  energy without entropy=  -0.180037121465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0864: real time      0.0870
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2341: real time      0.2356
  RMM-DIIS:  cpu time      1.2330: real time      1.2420
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6754: real time      1.6871

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4681255E-03  (-0.4667832E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0388876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7499
  0.7499  0.7499

  free energy =  -0.180037168277E+04  energy without entropy=  -0.180037168277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2359: real time      0.2374
  RMM-DIIS:  cpu time      0.8729: real time      0.8793
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2379: real time      1.2466

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.1887397E-04  (-0.5372203E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0388876 magnetization 

  free energy =  -0.180037170165E+04  energy without entropy=  -0.180037170165E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5842: real time      0.5877
    FORCOR:  cpu time      0.1019: 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  =     -1800.37170165 eV

  energy  without entropy=    -1800.37170165  energy(sigma->0) =    -1800.37170165
 
 d Force = 0.6013123E-01[ 0.288E-02, 0.117E+00]  d Energy = 0.6036105E-01-0.230E-03
 d Force =-0.4773085E+00[-0.792E+00,-0.163E+00]  d Ewald  =-0.4771988E+00-0.110E-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     3.462272    1.051938
  FORCE total and by dimension   18.220097    2.675128
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.371702  see above
  kinetic energy EKIN   =        12.128028
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.243674 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1913: real time      0.2025
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135945.30 KBytes
  max/ min on nodes  :       6974.93       4317.28

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.8658: real time      8.9435


--------------------------------------- Iteration    595(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      3.4260: real time      3.4517
       DOS:  cpu time      0.0034: real time      0.0050
    CHARGE:  cpu time      0.0987: real time      0.0992
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.6009: real time      3.6292

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.5190662E-01  (-0.2693699E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0343344 magnetization 

  free energy =  -0.180042358939E+04  energy without entropy=  -0.180042358939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0694: real time      0.0714
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0232: real time      1.0300
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4433: real time      1.4542

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1713104E-02  (-0.1833197E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0345113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6383
  0.6383

  free energy =  -0.180042530249E+04  energy without entropy=  -0.180042530249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.2273: real time      1.2357
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6370: real time      1.6481

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4468366E-03  (-0.4477876E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0345995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6902
  0.6902  0.6902

  free energy =  -0.180042574933E+04  energy without entropy=  -0.180042574933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      0.8537: real time      0.8593
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2109: real time      1.2189

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.2120591E-04  (-0.5083739E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0345995 magnetization 

  free energy =  -0.180042577054E+04  energy without entropy=  -0.180042577054E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.5846: real time      0.5880
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.42577054 eV

  energy  without entropy=    -1800.42577054  energy(sigma->0) =    -1800.42577054
 
 d Force = 0.5375122E-01[-0.536E-02, 0.113E+00]  d Energy = 0.5406889E-01-0.318E-03
 d Force =-0.5886735E+00[-0.910E+00,-0.267E+00]  d Ewald  =-0.5885776E+00-0.959E-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     3.162194    1.042509
  FORCE total and by dimension   18.056789    2.472209
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.425771  see above
  kinetic energy EKIN   =        12.181489
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.244281 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1902: real time      0.2009
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135936.92 KBytes
  max/ min on nodes  :       6975.33       4318.20

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      9.2366: real time      9.3157


--------------------------------------- Iteration    596(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.6798: real time      2.6987
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8030: real time      2.8228

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.3975444E-01  (-0.2765738E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0300705 magnetization 

  free energy =  -0.180046550377E+04  energy without entropy=  -0.180046550377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0863: real time      0.0869
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2292: real time      0.2309
  RMM-DIIS:  cpu time      1.0218: real time      1.0286
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4592: real time      1.4690

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1680372E-02  (-0.1806565E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0306244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6420
  0.6420

  free energy =  -0.180046718414E+04  energy without entropy=  -0.180046718414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      1.2504: real time      1.2599
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0648: real time      0.0651
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6754: real time      1.6874

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4106270E-03  (-0.4112138E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0310870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7402
  0.7402  0.7402

  free energy =  -0.180046759477E+04  energy without entropy=  -0.180046759477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2310
  RMM-DIIS:  cpu time      0.8543: real time      0.8605
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2109: real time      1.2198

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.2144622E-04  (-0.5265919E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.0310870 magnetization 

  free energy =  -0.180046761621E+04  energy without entropy=  -0.180046761621E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0381: real time      0.0384
    FORNL :  cpu time      0.5837: real time      0.5868
    FORCOR:  cpu time      0.1004: real time      0.1009
    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  =     -1800.46761621 eV

  energy  without entropy=    -1800.46761621  energy(sigma->0) =    -1800.46761621
 
 d Force = 0.4150928E-01[-0.193E-01, 0.102E+00]  d Energy = 0.4184568E-01-0.336E-03
 d Force =-0.6930954E+00[-0.102E+01,-0.367E+00]  d Ewald  =-0.6930330E+00-0.624E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0867: real time      0.0871


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.821699    1.034969
  FORCE total and by dimension   17.926193    2.237245
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.467616  see above
  kinetic energy EKIN   =        12.222782
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.244834 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.2031: real time      0.2449
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135933.33 KBytes
  max/ min on nodes  :       6973.62       4319.61

    ORTHCH:  cpu time      0.2411: real time      0.2425
     LOOP+:  cpu time      8.5304: real time      8.6317


--------------------------------------- Iteration    597(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7849: real time      2.8061
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9072: real time      2.9292

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.2268209E-01  (-0.2022091E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0268561 magnetization 

  free energy =  -0.180049027686E+04  energy without entropy=  -0.180049027686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0617
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.0254: real time      1.0327
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4351: real time      1.4464

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1797192E-02  (-0.1919993E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0271499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6106
  0.6106

  free energy =  -0.180049207405E+04  energy without entropy=  -0.180049207405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2301
  RMM-DIIS:  cpu time      1.2710: real time      1.2802
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0071: real time      0.0071
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6852: real time      1.6972

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.4938110E-03  (-0.5009890E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0273777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6984
  0.6984  0.6984

  free energy =  -0.180049256786E+04  energy without entropy=  -0.180049256786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.8915: real time      0.9019
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2478: real time      1.2604

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.2045217E-04  (-0.5333222E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0273777 magnetization 

  free energy =  -0.180049258832E+04  energy without entropy=  -0.180049258832E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5854: real time      0.5887
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.49258832 eV

  energy  without entropy=    -1800.49258832  energy(sigma->0) =    -1800.49258832
 
 d Force = 0.2459925E-01[-0.374E-01, 0.866E-01]  d Energy = 0.2497210E-01-0.373E-03
 d Force =-0.7814257E+00[-0.111E+01,-0.453E+00]  d Ewald  =-0.7813895E+00-0.363E-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     2.616682    1.030868
  FORCE total and by dimension   17.855162    2.010116
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.492588  see above
  kinetic energy EKIN   =        12.247285
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.245303 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.993
    WAVPRE:  cpu time      0.1864: real time      0.2011
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135932.54 KBytes
  max/ min on nodes  :       6971.64       4318.32

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.6158: real time      8.6993


--------------------------------------- Iteration    598(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8071: real time      2.8273
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9309: real time      2.9521

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3266768E-02  (-0.2641802E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0230989 magnetization 

  free energy =  -0.180049583463E+04  energy without entropy=  -0.180049583463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2371: real time      0.2389
  RMM-DIIS:  cpu time      1.0716: real time      1.0783
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4888: real time      1.4982

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1753628E-02  (-0.1863849E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0237792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6292
  0.6292

  free energy =  -0.180049758826E+04  energy without entropy=  -0.180049758826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2353: real time      0.2367
  RMM-DIIS:  cpu time      1.2173: real time      1.2262
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6328: real time      1.6441

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4516026E-03  (-0.4539194E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0243523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7028
  0.7028  0.7028

  free energy =  -0.180049803986E+04  energy without entropy=  -0.180049803986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0760
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2513: real time      0.2530
  RMM-DIIS:  cpu time      0.9531: real time      0.9616
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.3472: real time      1.3590

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2503991E-04  (-0.5336447E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0243523 magnetization 

  free energy =  -0.180049806490E+04  energy without entropy=  -0.180049806490E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5853: real time      0.5884
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.49806490 eV

  energy  without entropy=    -1800.49806490  energy(sigma->0) =    -1800.49806490
 
 d Force = 0.5046684E-02[-0.576E-01, 0.677E-01]  d Energy = 0.5476587E-02-0.430E-03
 d Force =-0.8419727E+00[-0.117E+01,-0.514E+00]  d Ewald  =-0.8419736E+00 0.904E-06


--------------------------------------------------------------------------------------------------------


    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     2.764921    1.031260
  FORCE total and by dimension   17.861953    2.178362
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.498065  see above
  kinetic energy EKIN   =        12.252385
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.245680 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.998
    WAVPRE:  cpu time      0.1899: real time      0.2000
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135927.11 KBytes
  max/ min on nodes  :       6970.91       4315.90

    ORTHCH:  cpu time      0.2233: real time      0.2245
     LOOP+:  cpu time      8.7455: real time      8.8177


--------------------------------------- Iteration    599(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7845: real time      2.8044
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9088: real time      2.9295

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1624465E-01  (-0.2500389E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0213057 magnetization 

  free energy =  -0.180048179521E+04  energy without entropy=  -0.180048179521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0204: real time      1.0271
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4289: real time      1.4382

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1659284E-02  (-0.1772686E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0212885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6250
  0.6250

  free energy =  -0.180048345449E+04  energy without entropy=  -0.180048345449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      1.2156: real time      1.2241
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6261: real time      1.6373

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4296150E-03  (-0.4358010E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0213749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6773
  0.6773  0.6773

  free energy =  -0.180048388411E+04  energy without entropy=  -0.180048388411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      0.8526: real time      0.8583
    ORTHCH:  cpu time      0.0574: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2084: real time      1.2165

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.1920042E-04  (-0.4814173E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0213749 magnetization 

  free energy =  -0.180048390331E+04  energy without entropy=  -0.180048390331E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5836: real time      0.5869
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.48390331 eV

  energy  without entropy=    -1800.48390331  energy(sigma->0) =    -1800.48390331
 
 d Force =-0.1450319E-01[-0.770E-01, 0.480E-01]  d Energy =-0.1416159E-01-0.342E-03
 d Force =-0.8628740E+00[-0.119E+01,-0.538E+00]  d Ewald  =-0.8629088E+00 0.348E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.897082    1.036298
  FORCE total and by dimension   17.949205    2.341985
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.483903  see above
  kinetic energy EKIN   =        12.238088
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.245815 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1840: real time      0.2299
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135915.95 KBytes
  max/ min on nodes  :       6968.88       4315.74

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.5087: real time      8.6148


--------------------------------------- Iteration    600(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7952: real time      2.8155
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9181: real time      2.9392

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3319170E-01  (-0.2677605E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0186575 magnetization 

  free energy =  -0.180045069241E+04  energy without entropy=  -0.180045069241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2313: real time      0.2330
  RMM-DIIS:  cpu time      1.0938: real time      1.1012
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5056: real time      1.5156

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1638575E-02  (-0.1749031E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0190417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6275
  0.6275

  free energy =  -0.180045233099E+04  energy without entropy=  -0.180045233099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2265: real time      0.2288
  RMM-DIIS:  cpu time      1.2080: real time      1.2179
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6159: real time      1.6291

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3931223E-03  (-0.3981980E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0193644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6867
  0.6867  0.6867

  free energy =  -0.180045272411E+04  energy without entropy=  -0.180045272411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.8490: real time      0.8553
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2049: real time      1.2135

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2052350E-04  (-0.4831976E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0193644 magnetization 

  free energy =  -0.180045274463E+04  energy without entropy=  -0.180045274463E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5835: real time      0.5868
    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  =     -1800.45274463 eV

  energy  without entropy=    -1800.45274463  energy(sigma->0) =    -1800.45274463
 
 d Force =-0.3144551E-01[-0.932E-01, 0.303E-01]  d Energy =-0.3115868E-01-0.287E-03
 d Force =-0.8333019E+00[-0.115E+01,-0.514E+00]  d Ewald  =-0.8333595E+00 0.576E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0977: real time      0.0983


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.008533    1.045714
  FORCE total and by dimension   18.112294    2.486988
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.452745  see above
  kinetic energy EKIN   =        12.206986
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.245759 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   314.382
 mean temperature <T/S>/<1/S>  :   314.382

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.008
    WAVPRE:  cpu time      0.1913: real time      0.2590
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135932.73 KBytes
  max/ min on nodes  :       6969.88       4317.10

    ORTHCH:  cpu time      0.2533: real time      0.2546
     LOOP+:  cpu time      8.6388: real time      8.7895


--------------------------------------- Iteration    601(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.9308: real time      2.9511
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0541: real time      3.0753

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4541039E-01  (-0.2098134E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0175756 magnetization 

  free energy =  -0.180040731372E+04  energy without entropy=  -0.180040731372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0930: real time      0.0965
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.0180: real time      1.0252
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4605: real time      1.4733

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1663448E-02  (-0.1787727E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0174101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6193
  0.6193

  free energy =  -0.180040897717E+04  energy without entropy=  -0.180040897717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.2238: real time      1.2328
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6352: real time      1.6468

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4483596E-03  (-0.4559623E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0174352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6770
  0.6770  0.6770

  free energy =  -0.180040942553E+04  energy without entropy=  -0.180040942553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.8513: real time      0.8574
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2071: real time      1.2156

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.1655681E-04  (-0.4810119E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0174352 magnetization 

  free energy =  -0.180040944209E+04  energy without entropy=  -0.180040944209E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5833: real time      0.5867
    FORCOR:  cpu time      0.1030: real time      0.1034
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.40944209 eV

  energy  without entropy=    -1800.40944209  energy(sigma->0) =    -1800.40944209
 
 d Force =-0.4353848E-01[-0.104E+00, 0.168E-01]  d Energy =-0.4330254E-01-0.236E-03
 d Force =-0.7452052E+00[-0.106E+01,-0.434E+00]  d Ewald  =-0.7452724E+00 0.672E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     3.096330    1.058577
  FORCE total and by dimension   18.335083    2.614422
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.409442  see above
  kinetic energy EKIN   =        12.163895
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.245547 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.011
    WAVPRE:  cpu time      0.1848: real time      0.2430
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135938.73 KBytes
  max/ min on nodes  :       6970.20       4318.74

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.6936: real time      8.8187


--------------------------------------- Iteration    602(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.7595: real time      2.7804
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8805: real time      2.9024

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5086517E-01  (-0.2942994E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0160033 magnetization 

  free energy =  -0.180035856036E+04  energy without entropy=  -0.180035856036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0618
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0207: real time      1.0282
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4322: real time      1.4424

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1738396E-02  (-0.1873709E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0159926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6366
  0.6366

  free energy =  -0.180036029875E+04  energy without entropy=  -0.180036029875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.2036: real time      1.2122
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6136: real time      1.6249

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4115975E-03  (-0.4144961E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0161205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7328
  0.7328  0.7328

  free energy =  -0.180036071035E+04  energy without entropy=  -0.180036071035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.8666: real time      0.8728
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2241: real time      1.2326

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2156751E-04  (-0.5493384E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0161205 magnetization 

  free energy =  -0.180036073192E+04  energy without entropy=  -0.180036073192E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5846: real time      0.5878
    FORCOR:  cpu time      0.1004: real time      0.1009
    FORHAR:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.36073192 eV

  energy  without entropy=    -1800.36073192  energy(sigma->0) =    -1800.36073192
 
 d Force =-0.4894804E-01[-0.108E+00, 0.966E-02]  d Energy =-0.4871017E-01-0.238E-03
 d Force =-0.5940498E+00[-0.896E+00,-0.292E+00]  d Ewald  =-0.5941084E+00 0.586E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: 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     3.156808    1.073522
  FORCE total and by dimension   18.593939    2.715476
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.360732  see above
  kinetic energy EKIN   =        12.115450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.245282 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.013
    WAVPRE:  cpu time      0.1850: real time      0.2475
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135944.63 KBytes
  max/ min on nodes  :       6969.15       4320.02

    ORTHCH:  cpu time      0.2248: real time      0.2262
     LOOP+:  cpu time      8.4909: real time      8.6407


--------------------------------------- Iteration    603(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6706: real time      2.6902
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.7946: real time      2.8151

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.4838684E-01  (-0.2532015E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0151965 magnetization 

  free energy =  -0.180031232352E+04  energy without entropy=  -0.180031232352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0829: real time      0.0834
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.0229: real time      1.0302
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4533: real time      1.4633

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1629310E-02  (-0.1758516E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0150681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6312
  0.6312

  free energy =  -0.180031395283E+04  energy without entropy=  -0.180031395283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2867: real time      0.2901
  RMM-DIIS:  cpu time      1.2201: real time      1.2289
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6883: real time      1.7017

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3965405E-03  (-0.3993746E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0150668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7320
  0.7320  0.7320

  free energy =  -0.180031434937E+04  energy without entropy=  -0.180031434937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      0.9008: real time      0.9074
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2576: real time      1.2667

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2022875E-04  (-0.5141300E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0150668 magnetization 

  free energy =  -0.180031436959E+04  energy without entropy=  -0.180031436959E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0388: real time      0.0389
    FORNL :  cpu time      0.5979: real time      0.6014
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.31436959 eV

  energy  without entropy=    -1800.31436959  energy(sigma->0) =    -1800.31436959
 
 d Force =-0.4664668E-01[-0.103E+00, 0.100E-01]  d Energy =-0.4636232E-01-0.284E-03
 d Force =-0.3805502E+00[-0.673E+00,-0.883E-01]  d Ewald  =-0.3805910E+00 0.408E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.186973    1.088868
  FORCE total and by dimension   18.859746    2.792947
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.314370  see above
  kinetic energy EKIN   =        12.069305
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.245065 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.013
    WAVPRE:  cpu time      0.1883: real time      0.1991
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135952.39 KBytes
  max/ min on nodes  :       6969.09       4320.44

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.5494: real time      8.6409


--------------------------------------- Iteration    604(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.6927: real time      2.7128
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8159: real time      2.8369

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3905774E-01  (-0.2614387E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0140246 magnetization 

  free energy =  -0.180027529162E+04  energy without entropy=  -0.180027529162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0618
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.0599: real time      1.0671
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4723: real time      1.4832

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2004619E-02  (-0.2123082E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0143063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6319
  0.6319

  free energy =  -0.180027729624E+04  energy without entropy=  -0.180027729624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2441: real time      0.2466
  RMM-DIIS:  cpu time      1.2624: real time      1.2719
    ORTHCH:  cpu time      0.0623: real time      0.0626
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6939: real time      1.7071

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5638984E-03  (-0.5654103E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0146381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6896
  0.6896  0.6896

  free energy =  -0.180027786014E+04  energy without entropy=  -0.180027786014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0868: real time      0.0875
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2610: real time      0.2628
  RMM-DIIS:  cpu time      0.8733: real time      0.8798
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2897: real time      1.2992

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.3003328E-04  (-0.5766442E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0146381 magnetization 

  free energy =  -0.180027789017E+04  energy without entropy=  -0.180027789017E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5830: real time      0.5864
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.27789017 eV

  energy  without entropy=    -1800.27789017  energy(sigma->0) =    -1800.27789017
 
 d Force =-0.3675495E-01[-0.918E-01, 0.183E-01]  d Energy =-0.3647942E-01-0.276E-03
 d Force =-0.1098293E+00[-0.394E+00, 0.174E+00]  d Ewald  =-0.1098349E+00 0.551E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.211800    1.103293
  FORCE total and by dimension   19.109589    2.842923
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.277890  see above
  kinetic energy EKIN   =        12.033001
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.244889 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.011
    WAVPRE:  cpu time      0.2295: real time      0.2402
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135952.72 KBytes
  max/ min on nodes  :       6969.17       4321.95

    ORTHCH:  cpu time      0.2240: real time      0.2254
     LOOP+:  cpu time      8.6545: real time      8.7300


--------------------------------------- Iteration    605(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6717: real time      2.6912
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.7953: real time      2.8158

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.2213288E-01  (-0.3396531E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0140487 magnetization 

  free energy =  -0.180025572726E+04  energy without entropy=  -0.180025572726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2293: real time      0.2310
  RMM-DIIS:  cpu time      1.0691: real time      1.0761
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4787: real time      1.4887

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1932565E-02  (-0.2032307E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0141518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6432
  0.6432

  free energy =  -0.180025765983E+04  energy without entropy=  -0.180025765983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2282: real time      0.2299
  RMM-DIIS:  cpu time      1.2266: real time      1.2352
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0769: real time      0.0773
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6607: real time      1.6723

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5093778E-03  (-0.5045673E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0142866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7062
  0.7062  0.7062

  free energy =  -0.180025816920E+04  energy without entropy=  -0.180025816920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0630
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.8653: real time      0.8721
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      1.2238: real time      1.2339

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.3484326E-04  (-0.5836700E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0142866 magnetization 

  free energy =  -0.180025820405E+04  energy without entropy=  -0.180025820405E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5848: real time      0.5883
    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  =     -1800.25820405 eV

  energy  without entropy=    -1800.25820405  energy(sigma->0) =    -1800.25820405
 
 d Force =-0.1997451E-01[-0.734E-01, 0.334E-01]  d Energy =-0.1968613E-01-0.288E-03
 d Force = 0.2082022E+00[-0.692E-01, 0.486E+00]  d Ewald  = 0.2082357E+00-0.335E-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     3.513729    1.115186
  FORCE total and by dimension   19.315589    2.932811
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.258204  see above
  kinetic energy EKIN   =        12.013376
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.244828 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.1898: real time      0.2036
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135956.48 KBytes
  max/ min on nodes  :       6967.93       4321.41

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.5029: real time      8.5792


--------------------------------------- Iteration    606(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.6824: real time      2.7013
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.8085: real time      2.8284

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2345578E-03  (-0.2874882E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0136988 magnetization 

  free energy =  -0.180025840376E+04  energy without entropy=  -0.180025840376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.0228: real time      1.0301
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4331: real time      1.4431

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1710692E-02  (-0.1807845E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0141227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6556
  0.6556

  free energy =  -0.180026011445E+04  energy without entropy=  -0.180026011445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      1.2113: real time      1.2216
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6197: real time      1.6325

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4509727E-03  (-0.4459736E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0144707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6894
  0.6894  0.6894

  free energy =  -0.180026056543E+04  energy without entropy=  -0.180026056543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      0.8500: real time      0.8561
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2056: real time      1.2141

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3109861E-04  (-0.5155080E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0144707 magnetization 

  free energy =  -0.180026059653E+04  energy without entropy=  -0.180026059653E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0379: real time      0.0381
    FORNL :  cpu time      0.5824: real time      0.5859
    FORCOR:  cpu time      0.1026: real time      0.1029
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.26059653 eV

  energy  without entropy=    -1800.26059653  energy(sigma->0) =    -1800.26059653
 
 d Force = 0.2116309E-02[-0.504E-01, 0.546E-01]  d Energy = 0.2392478E-02-0.276E-03
 d Force = 0.5601979E+00[ 0.287E+00, 0.834E+00]  d Ewald  = 0.5602822E+00-0.843E-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     3.735957    1.123513
  FORCE total and by dimension   19.459810    3.102844
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.260597  see above
  kinetic energy EKIN   =        12.015702
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.244894 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1839: real time      0.2257
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135952.69 KBytes
  max/ min on nodes  :       6967.67       4321.68

    ORTHCH:  cpu time      0.2311: real time      0.2325
     LOOP+:  cpu time      8.4108: real time      8.5126


--------------------------------------- Iteration    607(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0834
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9043: real time      2.9245
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0535: real time      3.0746

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.2527492E-01  (-0.2572534E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0140957 magnetization 

  free energy =  -0.180028584034E+04  energy without entropy=  -0.180028584034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2316: real time      0.2329
  RMM-DIIS:  cpu time      1.0236: real time      1.0304
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4370: real time      1.4462

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1620686E-02  (-0.1702427E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0145233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6244
  0.6244

  free energy =  -0.180028746103E+04  energy without entropy=  -0.180028746103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.2250: real time      1.2340
    ORTHCH:  cpu time      0.0590: real time      0.0593
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6367: real time      1.6483

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4247635E-03  (-0.4239642E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0148031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6594
  0.6594  0.6594

  free energy =  -0.180028788579E+04  energy without entropy=  -0.180028788579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.8317: real time      0.8376
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1886: real time      1.1967

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.2597058E-04  (-0.4557524E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0148031 magnetization 

  free energy =  -0.180028791176E+04  energy without entropy=  -0.180028791176E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6568: real time      0.6666
    FORCOR:  cpu time      0.1021: real time      0.1024
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.28791176 eV

  energy  without entropy=    -1800.28791176  energy(sigma->0) =    -1800.28791176
 
 d Force = 0.2700085E-01[-0.253E-01, 0.793E-01]  d Energy = 0.2731524E-01-0.314E-03
 d Force = 0.9298703E+00[ 0.657E+00, 0.120E+01]  d Ewald  = 0.9300040E+00-0.134E-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     3.869915    1.127827
  FORCE total and by dimension   19.534541    3.197009
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.287912  see above
  kinetic energy EKIN   =        12.042760
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.245152 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1829: real time      0.2241
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135947.43 KBytes
  max/ min on nodes  :       6967.86       4321.11

    ORTHCH:  cpu time      0.2584: real time      0.2599
     LOOP+:  cpu time      8.7619: real time      8.8694


--------------------------------------- Iteration    608(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0655: real time      0.0665
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8129: real time      2.8352
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9427: real time      2.9664

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5059653E-01  (-0.2194934E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0143330 magnetization 

  free energy =  -0.180033848232E+04  energy without entropy=  -0.180033848232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0906: real time      0.0951
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2270: real time      0.2286
  RMM-DIIS:  cpu time      1.0221: real time      1.0299
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4631: real time      1.4776

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1523909E-02  (-0.1618796E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0151860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6391
  0.6391

  free energy =  -0.180034000623E+04  energy without entropy=  -0.180034000623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.2161: real time      1.2248
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6263: real time      1.6376

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3991460E-03  (-0.3978483E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0156521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7040
  0.7040  0.7040

  free energy =  -0.180034040538E+04  energy without entropy=  -0.180034040538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      0.8465: real time      0.8528
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2031: real time      1.2119

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2465259E-04  (-0.4612934E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0156521 magnetization 

  free energy =  -0.180034043003E+04  energy without entropy=  -0.180034043003E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5837: real time      0.5869
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.34043003 eV

  energy  without entropy=    -1800.34043003  energy(sigma->0) =    -1800.34043003
 
 d Force = 0.5219190E-01[-0.469E-03, 0.105E+00]  d Energy = 0.5251826E-01-0.326E-03
 d Force = 0.1300269E+01[ 0.103E+01, 0.158E+01]  d Ewald  = 0.1300457E+01-0.188E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.912127    1.127744
  FORCE total and by dimension   19.533103    3.214075
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.340430  see above
  kinetic energy EKIN   =        12.094851
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.245579 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1902: real time      0.2001
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135947.05 KBytes
  max/ min on nodes  :       6967.47       4323.09

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.5770: real time      8.6562


--------------------------------------- Iteration    609(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.9322: real time      2.9546
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.6519: real time      0.6557
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      3.6593: real time      3.6861

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.7349348E-01  (-0.2193779E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0153598 magnetization 

  free energy =  -0.180041389885E+04  energy without entropy=  -0.180041389885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0622: real time      0.0636
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2497: real time      0.2530
  RMM-DIIS:  cpu time      1.0250: real time      1.0319
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4569: real time      1.4693

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1541156E-02  (-0.1642514E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0162285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6468
  0.6468

  free energy =  -0.180041544001E+04  energy without entropy=  -0.180041544001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.2274: real time      1.2361
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0520: real time      0.0525
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6402: real time      1.6516

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4163334E-03  (-0.4170598E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0166254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7112
  0.7112  0.7112

  free energy =  -0.180041585634E+04  energy without entropy=  -0.180041585634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.8325: real time      0.8382
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1884: real time      1.1964

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.2016836E-04  (-0.4425239E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0166254 magnetization 

  free energy =  -0.180041587651E+04  energy without entropy=  -0.180041587651E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5855: real time      0.5889
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.41587651 eV

  energy  without entropy=    -1800.41587651  energy(sigma->0) =    -1800.41587651
 
 d Force = 0.7509166E-01[ 0.213E-01, 0.129E+00]  d Energy = 0.7544648E-01-0.355E-03
 d Force = 0.1654533E+01[ 0.137E+01, 0.193E+01]  d Ewald  = 0.1654754E+01-0.222E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.866480    1.123433
  FORCE total and by dimension   19.458435    3.155688
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.415877  see above
  kinetic energy EKIN   =        12.169701
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.246176 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1903: real time      0.2023
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135941.14 KBytes
  max/ min on nodes  :       6968.20       4324.14

    ORTHCH:  cpu time      0.2240: real time      0.2254
     LOOP+:  cpu time      9.2902: real time      9.3716


--------------------------------------- Iteration    610(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      2.7166: real time      2.7376
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8404: real time      2.8623

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.9145260E-01  (-0.2820037E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0159673 magnetization 

  free energy =  -0.180050730895E+04  energy without entropy=  -0.180050730895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0942: real time      0.0948
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2818: real time      0.2834
  RMM-DIIS:  cpu time      1.0430: real time      1.0500
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5404: real time      1.5503

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1655092E-02  (-0.1739421E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0174254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6535
  0.6535

  free energy =  -0.180050896404E+04  energy without entropy=  -0.180050896404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2289: real time      0.2328
  RMM-DIIS:  cpu time      1.2559: real time      1.2643
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6646: real time      1.6779

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3898572E-03  (-0.3873321E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0181437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7139
  0.7139  0.7139

  free energy =  -0.180050935390E+04  energy without entropy=  -0.180050935390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      0.8548: real time      0.8608
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2104: real time      1.2188

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2848548E-04  (-0.4813776E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0181437 magnetization 

  free energy =  -0.180050938238E+04  energy without entropy=  -0.180050938238E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5835: real time      0.5870
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.50938238 eV

  energy  without entropy=    -1800.50938238  energy(sigma->0) =    -1800.50938238
 
 d Force = 0.9320452E-01[ 0.377E-01, 0.149E+00]  d Energy = 0.9350587E-01-0.301E-03
 d Force = 0.1977624E+01[ 0.169E+01, 0.226E+01]  d Ewald  = 0.1977875E+01-0.251E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.736093    1.115589
  FORCE total and by dimension   19.322576    3.077082
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.509382  see above
  kinetic energy EKIN   =        12.262552
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.246830 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   313.024
 mean temperature <T/S>/<1/S>  :   313.024

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1943: real time      0.2101
    FEWALD:  cpu time      0.0069: real time      0.0070

 real space projection operators:
  total allocation   :     135943.98 KBytes
  max/ min on nodes  :       6969.84       4322.96

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.6011: real time      8.6812


--------------------------------------- Iteration    611(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8720: real time      2.8925
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9964: real time      3.0177

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1029203E+00  (-0.2452696E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0181566 magnetization 

  free energy =  -0.180061227422E+04  energy without entropy=  -0.180061227422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0623
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2891: real time      0.2910
  RMM-DIIS:  cpu time      1.0324: real time      1.0397
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0770: real time      0.0773
    MIXING:  cpu time      0.0039: real time      0.0039
    --------------------------------------------
      LOOP:  cpu time      1.5307: real time      1.5425

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1675193E-02  (-0.1760209E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0194174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6296
  0.6296

  free energy =  -0.180061394941E+04  energy without entropy=  -0.180061394941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0638: real time      0.0643
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.2231: real time      1.2317
    ORTHCH:  cpu time      0.0568: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6369: real time      1.6483

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4512561E-03  (-0.4529044E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0200559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6476
  0.6476  0.6476

  free energy =  -0.180061440067E+04  energy without entropy=  -0.180061440067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.8672: real time      0.8733
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2249: real time      1.2334

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.2527087E-04  (-0.4615903E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0200559 magnetization 

  free energy =  -0.180061442594E+04  energy without entropy=  -0.180061442594E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0493: real time      0.0496
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5827: real time      0.5861
    FORCOR:  cpu time      0.1011: 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  =     -1800.61442594 eV

  energy  without entropy=    -1800.61442594  energy(sigma->0) =    -1800.61442594
 
 d Force = 0.1047629E+00[ 0.473E-01, 0.162E+00]  d Energy = 0.1050436E+00-0.281E-03
 d Force = 0.2257237E+01[ 0.196E+01, 0.255E+01]  d Ewald  = 0.2257504E+01-0.267E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0788: 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     3.527040    1.105135
  FORCE total and by dimension   19.141496    3.152092
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.614426  see above
  kinetic energy EKIN   =        12.366896
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.247530 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1855: real time      0.2100
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135942.29 KBytes
  max/ min on nodes  :       6970.84       4322.27

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.7255: real time      8.8141


--------------------------------------- Iteration    612(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7984: real time      2.8183
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9229: real time      2.9436

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1068578E+00  (-0.3540634E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0205533 magnetization 

  free energy =  -0.180072125843E+04  energy without entropy=  -0.180072125843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0302: real time      1.0374
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4407: real time      1.4505

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1904640E-02  (-0.1997941E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0219216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6192
  0.6192

  free energy =  -0.180072316307E+04  energy without entropy=  -0.180072316307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2696: real time      0.2740
  RMM-DIIS:  cpu time      1.2201: real time      1.2284
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6706: real time      1.6844

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4542089E-03  (-0.4525010E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0226463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6720
  0.6720  0.6720

  free energy =  -0.180072361728E+04  energy without entropy=  -0.180072361728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0620
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2273: real time      0.2286
  RMM-DIIS:  cpu time      0.8717: real time      0.8776
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2271: real time      1.2362

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.3152655E-04  (-0.5502199E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0226463 magnetization 

  free energy =  -0.180072364881E+04  energy without entropy=  -0.180072364881E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5818: real time      0.5850
    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  =     -1800.72364881 eV

  energy  without entropy=    -1800.72364881  energy(sigma->0) =    -1800.72364881
 
 d Force = 0.1089013E+00[ 0.493E-01, 0.168E+00]  d Energy = 0.1092229E+00-0.322E-03
 d Force = 0.2485054E+01[ 0.218E+01, 0.279E+01]  d Ewald  = 0.2485336E+01-0.282E-03


--------------------------------------------------------------------------------------------------------


    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     3.246665    1.093159
  FORCE total and by dimension   18.934062    3.200383
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.723649  see above
  kinetic energy EKIN   =        12.475356
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.248293 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1892: real time      0.1996
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135933.05 KBytes
  max/ min on nodes  :       6970.99       4321.28

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.6012: real time      8.6749


--------------------------------------- Iteration    613(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7856: real time      2.8053
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9087: real time      2.9292

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1035299E+00  (-0.2254269E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0238828 magnetization 

  free energy =  -0.180082714713E+04  energy without entropy=  -0.180082714713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0217: real time      1.0286
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4336: real time      1.4429

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1655413E-02  (-0.1780091E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0251167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6054
  0.6054

  free energy =  -0.180082880255E+04  energy without entropy=  -0.180082880255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0587
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      1.2198: real time      1.2282
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6298: real time      1.6407

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3983736E-03  (-0.4040452E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0256580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7229
  0.7229  0.7229

  free energy =  -0.180082920092E+04  energy without entropy=  -0.180082920092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8983: real time      0.9044
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2571: real time      1.2654

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.1765601E-04  (-0.5045140E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0256580 magnetization 

  free energy =  -0.180082921858E+04  energy without entropy=  -0.180082921858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5841: real time      0.5872
    FORCOR:  cpu time      0.1009: real time      0.1012
    FORHAR:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.82921858 eV

  energy  without entropy=    -1800.82921858  energy(sigma->0) =    -1800.82921858
 
 d Force = 0.1052286E+00[ 0.434E-01, 0.167E+00]  d Energy = 0.1055698E+00-0.341E-03
 d Force = 0.2656523E+01[ 0.234E+01, 0.297E+01]  d Ewald  = 0.2656803E+01-0.281E-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     3.244554    1.081022
  FORCE total and by dimension   18.723845    3.225732
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.829219  see above
  kinetic energy EKIN   =        12.580169
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.249050 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1827: real time      0.2634
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135942.74 KBytes
  max/ min on nodes  :       6973.51       4321.67

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.5639: real time      8.7038


--------------------------------------- Iteration    614(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      3.1665: real time      3.1970
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.2924: real time      3.3238

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.9208542E-01  (-0.2101997E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0269811 magnetization 

  free energy =  -0.180092128634E+04  energy without entropy=  -0.180092128634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0170: real time      1.0282
    ORTHCH:  cpu time      0.0562: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4290: real time      1.4431

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1771494E-02  (-0.1911797E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0286155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6181
  0.6181

  free energy =  -0.180092305784E+04  energy without entropy=  -0.180092305784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.2512: real time      1.2612
    ORTHCH:  cpu time      0.1173: real time      0.1178
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7235: real time      1.7363

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4596099E-03  (-0.4655627E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0293658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7266
  0.7266  0.7266

  free energy =  -0.180092351744E+04  energy without entropy=  -0.180092351744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      0.9051: real time      0.9127
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2634: real time      1.2734

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.1543909E-04  (-0.5169410E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0293658 magnetization 

  free energy =  -0.180092353288E+04  energy without entropy=  -0.180092353288E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5983: real time      0.6017
    FORCOR:  cpu time      0.1021: real time      0.1025
    FORHAR:  cpu time      0.0763: real time      0.0766
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.92353288 eV

  energy  without entropy=    -1800.92353288  energy(sigma->0) =    -1800.92353288
 
 d Force = 0.9399226E-01[ 0.302E-01, 0.158E+00]  d Energy = 0.9431431E-01-0.322E-03
 d Force = 0.2771368E+01[ 0.245E+01, 0.309E+01]  d Ewald  = 0.2771640E+01-0.272E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: 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     3.246353    1.069563
  FORCE total and by dimension   18.525379    3.228517
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.923533  see above
  kinetic energy EKIN   =        12.673804
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.249729 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.2186: real time      0.2292
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135951.88 KBytes
  max/ min on nodes  :       6972.61       4318.34

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      9.1219: real time      9.2256


--------------------------------------- Iteration    615(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7640: real time      2.7840
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8889: real time      2.9098

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.7448714E-01  (-0.2761278E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0315878 magnetization 

  free energy =  -0.180099800458E+04  energy without entropy=  -0.180099800458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0883
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      1.0215: real time      1.0288
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4547: real time      1.4681

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1875568E-02  (-0.1992588E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0328284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6291
  0.6291

  free energy =  -0.180099988015E+04  energy without entropy=  -0.180099988015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      1.2111: real time      1.2198
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0002
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6206: real time      1.6321

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4406357E-03  (-0.4413873E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0334169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7335
  0.7335  0.7335

  free energy =  -0.180100032079E+04  energy without entropy=  -0.180100032079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      0.8631: real time      0.8693
    ORTHCH:  cpu time      0.0727: real time      0.0731
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2346: real time      1.2430

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2530039E-04  (-0.5528865E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0334169 magnetization 

  free energy =  -0.180100034609E+04  energy without entropy=  -0.180100034609E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.6035: real time      0.6069
    FORCOR:  cpu time      0.1037: real time      0.1092
    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  =     -1801.00034609 eV

  energy  without entropy=    -1801.00034609  energy(sigma->0) =    -1801.00034609
 
 d Force = 0.7650175E-01[ 0.113E-01, 0.142E+00]  d Energy = 0.7681320E-01-0.311E-03
 d Force = 0.2832700E+01[ 0.251E+01, 0.316E+01]  d Ewald  = 0.2832947E+01-0.247E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.224210    1.059939
  FORCE total and by dimension   18.358687    3.207524
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.000346  see above
  kinetic energy EKIN   =        12.750046
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.250301 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1919: real time      0.2030
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135944.79 KBytes
  max/ min on nodes  :       6971.38       4321.30

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.5645: real time      8.6459


--------------------------------------- Iteration    616(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8029: real time      2.8222
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9259: real time      2.9462

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.5239947E-01  (-0.2143973E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0365254 magnetization 

  free energy =  -0.180105272025E+04  energy without entropy=  -0.180105272025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0616
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      1.0228: real time      1.0298
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4322: real time      1.4428

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1801636E-02  (-0.1901556E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0377154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6496
  0.6496

  free energy =  -0.180105452189E+04  energy without entropy=  -0.180105452189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.2091: real time      1.2181
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6180: real time      1.6295

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4395552E-03  (-0.4407940E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0383318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6694
  0.6694  0.6694

  free energy =  -0.180105496144E+04  energy without entropy=  -0.180105496144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2278: real time      0.2295
  RMM-DIIS:  cpu time      0.8368: real time      0.8428
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1926: real time      1.2014

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) :-0.2760061E-04  (-0.5010236E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.0383318 magnetization 

  free energy =  -0.180105498904E+04  energy without entropy=  -0.180105498904E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5823: real time      0.5855
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.05498904 eV

  energy  without entropy=    -1801.05498904  energy(sigma->0) =    -1801.05498904
 
 d Force = 0.5437743E-01[-0.120E-01, 0.121E+00]  d Energy = 0.5464296E-01-0.266E-03
 d Force = 0.2847104E+01[ 0.252E+01, 0.318E+01]  d Ewald  = 0.2847332E+01-0.228E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.178662    1.052752
  FORCE total and by dimension   18.234202    3.163100
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.054989  see above
  kinetic energy EKIN   =        12.804280
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.250709 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1890: real time      0.2005
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135959.21 KBytes
  max/ min on nodes  :       6973.68       4321.62

    ORTHCH:  cpu time      0.2234: real time      0.2246
     LOOP+:  cpu time      8.5105: real time      8.5820


--------------------------------------- Iteration    617(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8474: real time      2.8680
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9704: real time      2.9918

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2749402E-01  (-0.3013582E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0424404 magnetization 

  free energy =  -0.180108245546E+04  energy without entropy=  -0.180108245546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0993: real time      0.0999
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2258: real time      0.2271
  RMM-DIIS:  cpu time      1.0197: real time      1.0268
    ORTHCH:  cpu time      0.0758: real time      0.0762
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0714: real time      0.0717
    MIXING:  cpu time      0.0035: real time      0.0035
    --------------------------------------------
      LOOP:  cpu time      1.5082: real time      1.5180

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1907232E-02  (-0.1995120E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0432260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6355
  0.6355

  free energy =  -0.180108436269E+04  energy without entropy=  -0.180108436269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0684
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2280: real time      0.2296
  RMM-DIIS:  cpu time      1.2051: real time      1.2137
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6227: real time      1.6341

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4196196E-03  (-0.4230300E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0436196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6399
  0.6399  0.6399

  free energy =  -0.180108478231E+04  energy without entropy=  -0.180108478231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2265: real time      0.2279
  RMM-DIIS:  cpu time      0.8541: real time      0.8604
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2085: real time      1.2171

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.3039632E-04  (-0.5164365E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0436196 magnetization 

  free energy =  -0.180108481271E+04  energy without entropy=  -0.180108481271E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5824: real time      0.5860
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.08481271 eV

  energy  without entropy=    -1801.08481271  energy(sigma->0) =    -1801.08481271
 
 d Force = 0.2950947E-01[-0.373E-01, 0.963E-01]  d Energy = 0.2982366E-01-0.314E-03
 d Force = 0.2823331E+01[ 0.249E+01, 0.315E+01]  d Ewald  = 0.2823528E+01-0.197E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.114547    1.048934
  FORCE total and by dimension   18.168073    3.100398
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.084813  see above
  kinetic energy EKIN   =        12.833787
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.251026 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1839: real time      0.2316
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135954.58 KBytes
  max/ min on nodes  :       6974.29       4321.29

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.6416: real time      8.7514


--------------------------------------- Iteration    618(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8299: real time      2.8501
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9531: real time      2.9741

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2369609E-02  (-0.2632920E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0482866 magnetization 

  free energy =  -0.180108715192E+04  energy without entropy=  -0.180108715192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0617
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2850: real time      0.2866
  RMM-DIIS:  cpu time      1.0229: real time      1.0302
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4888: real time      1.5004

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1865855E-02  (-0.1969805E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0490272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6051
  0.6051

  free energy =  -0.180108901777E+04  energy without entropy=  -0.180108901777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.2357: real time      1.2442
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6439: real time      1.6550

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4271784E-03  (-0.4332863E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0494134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6556
  0.6556  0.6556

  free energy =  -0.180108944495E+04  energy without entropy=  -0.180108944495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      0.8761: real time      0.8824
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2329: real time      1.2417

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2570277E-04  (-0.5290533E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.0494134 magnetization 

  free energy =  -0.180108947066E+04  energy without entropy=  -0.180108947066E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5850: real time      0.5882
    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  =     -1801.08947066 eV

  energy  without entropy=    -1801.08947066  energy(sigma->0) =    -1801.08947066
 
 d Force = 0.4355182E-02[-0.623E-01, 0.710E-01]  d Energy = 0.4657949E-02-0.303E-03
 d Force = 0.2772001E+01[ 0.245E+01, 0.310E+01]  d Ewald  = 0.2772164E+01-0.163E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.212920    1.048334
  FORCE total and by dimension   18.157675    3.018537
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.089471  see above
  kinetic energy EKIN   =        12.838274
  kin. lattice  EKIN_LAT=         0.000000  (temperature  332.18 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.251197 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1882: real time      0.1990
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135933.25 KBytes
  max/ min on nodes  :       6972.67       4321.68

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.6611: real time      8.7336


--------------------------------------- Iteration    619(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.8670: real time      2.8878
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9930: real time      3.0146

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.2119052E-01  (-0.2655297E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0547241 magnetization 

  free energy =  -0.180106825443E+04  energy without entropy=  -0.180106825443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2670: real time      0.2694
  RMM-DIIS:  cpu time      1.0692: real time      1.0762
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5165: real time      1.5272

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2145421E-02  (-0.2293123E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0552063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5886
  0.5886

  free energy =  -0.180107039985E+04  energy without entropy=  -0.180107039985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      1.2175: real time      1.2258
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6267: real time      1.6378

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5748799E-03  (-0.5819157E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0554754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7189
  0.7189  0.7189

  free energy =  -0.180107097473E+04  energy without entropy=  -0.180107097473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0617
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.8989: real time      0.9049
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2552: real time      1.2645

 eigenvalue-minimisations  :  1270
 total energy-change (2. order) :-0.2161774E-04  (-0.6268154E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.0554754 magnetization 

  free energy =  -0.180107099635E+04  energy without entropy=  -0.180107099635E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5834: real time      0.5868
    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  =     -1801.07099635 eV

  energy  without entropy=    -1801.07099635  energy(sigma->0) =    -1801.07099635
 
 d Force =-0.1877767E-01[-0.846E-01, 0.470E-01]  d Energy =-0.1847430E-01-0.303E-03
 d Force = 0.2704012E+01[ 0.238E+01, 0.302E+01]  d Ewald  = 0.2704139E+01-0.127E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.475054    1.050899
  FORCE total and by dimension   18.202108    2.922122
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.070996  see above
  kinetic energy EKIN   =        12.819757
  kin. lattice  EKIN_LAT=         0.000000  (temperature  331.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.251239 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.1889: real time      0.1995
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135944.02 KBytes
  max/ min on nodes  :       6976.63       4323.45

    ORTHCH:  cpu time      0.2256: real time      0.2269
     LOOP+:  cpu time      8.7344: real time      8.8097


--------------------------------------- Iteration    620(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7821: real time      2.8020
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9043: real time      2.9250

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.3997892E-01  (-0.3937564E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0611514 magnetization 

  free energy =  -0.180103099582E+04  energy without entropy=  -0.180103099582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      1.0200: real time      1.0271
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4333: real time      1.4430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2110384E-02  (-0.2251152E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0615751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5923
  0.5923

  free energy =  -0.180103310620E+04  energy without entropy=  -0.180103310620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2290: real time      0.2317
  RMM-DIIS:  cpu time      1.2463: real time      1.2547
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6547: real time      1.6669

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4752136E-03  (-0.4775725E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0618257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  0.7788  0.7788

  free energy =  -0.180103358141E+04  energy without entropy=  -0.180103358141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.8947: real time      0.9011
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2517: real time      1.2606

 eigenvalue-minimisations  :  1284
 total energy-change (2. order) :-0.2528377E-04  (-0.6399166E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0618257 magnetization 

  free energy =  -0.180103360670E+04  energy without entropy=  -0.180103360670E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5835: real time      0.5866
    FORCOR:  cpu time      0.1002: real time      0.1005
    FORHAR:  cpu time      0.0619: real time      0.0622
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1801.03360670 eV

  energy  without entropy=    -1801.03360670  energy(sigma->0) =    -1801.03360670
 
 d Force =-0.3764745E-01[-0.102E+00, 0.268E-01]  d Energy =-0.3738965E-01-0.258E-03
 d Force = 0.2629888E+01[ 0.232E+01, 0.294E+01]  d Ewald  = 0.2629984E+01-0.957E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0980: real time      0.0988


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.683093    1.056198
  FORCE total and by dimension   18.293885    2.894134
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1801.033607  see above
  kinetic energy EKIN   =        12.782478
  kin. lattice  EKIN_LAT=         0.000000  (temperature  330.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.251129 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   328.404
 mean temperature <T/S>/<1/S>  :   328.404

 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.010
    WAVPRE:  cpu time      0.2124: real time      0.2295
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135939.75 KBytes
  max/ min on nodes  :       6977.73       4322.11

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.6406: real time      8.7191


--------------------------------------- Iteration    621(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7717: real time      2.7912
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8959: real time      2.9163

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.5268783E-01  (-0.2262598E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0684722 magnetization 

  free energy =  -0.180098089359E+04  energy without entropy=  -0.180098089359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0245: real time      1.0433
    ORTHCH:  cpu time      0.0650: real time      0.0918
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0529
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4427: real time      1.4929

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1894963E-02  (-0.1996654E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0683160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5997
  0.5997

  free energy =  -0.180098278855E+04  energy without entropy=  -0.180098278855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      1.2987: real time      1.3145
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7093: real time      1.7279

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4882722E-03  (-0.4924318E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0682196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6734
  0.6734  0.6734

  free energy =  -0.180098327682E+04  energy without entropy=  -0.180098327682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.8925: real time      0.8986
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2479: real time      1.2562

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.2906589E-04  (-0.5496997E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0682196 magnetization 

  free energy =  -0.180098330589E+04  energy without entropy=  -0.180098330589E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5841: real time      0.5876
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0497: real time      0.0537
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.98330589 eV

  energy  without entropy=    -1800.98330589  energy(sigma->0) =    -1800.98330589
 
 d Force =-0.5054270E-01[-0.113E+00, 0.122E-01]  d Energy =-0.5030081E-01-0.242E-03
 d Force = 0.2558431E+01[ 0.226E+01, 0.286E+01]  d Ewald  = 0.2558500E+01-0.693E-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     3.825615    1.063464
  FORCE total and by dimension   18.419742    3.057311
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.983306  see above
  kinetic energy EKIN   =        12.732373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  329.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.250933 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.011
    WAVPRE:  cpu time      0.1847: real time      0.2278
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135935.46 KBytes
  max/ min on nodes  :       6980.18       4320.65

    ORTHCH:  cpu time      0.2245: real time      0.2260
     LOOP+:  cpu time      8.6354: real time      8.7911


--------------------------------------- Iteration    622(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7051: real time      2.7250
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8285: real time      2.8493

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5858592E-01  (-0.3440727E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0747771 magnetization 

  free energy =  -0.180092469091E+04  energy without entropy=  -0.180092469091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0812: real time      0.0854
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.0226: real time      1.0300
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4547: real time      1.4685

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2052938E-02  (-0.2131116E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0746944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6445
  0.6445

  free energy =  -0.180092674385E+04  energy without entropy=  -0.180092674385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2296: real time      0.2315
  RMM-DIIS:  cpu time      1.2100: real time      1.2189
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6199: real time      1.6320

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4685858E-03  (-0.4668470E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0746834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6928
  0.6928  0.6928

  free energy =  -0.180092721243E+04  energy without entropy=  -0.180092721243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2461: real time      0.2476
  RMM-DIIS:  cpu time      0.9453: real time      0.9519
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.3185: real time      1.3274

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.3722859E-04  (-0.5702143E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0746834 magnetization 

  free energy =  -0.180092724966E+04  energy without entropy=  -0.180092724966E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5851: real time      0.5884
    FORCOR:  cpu time      0.1016: real time      0.1021
    FORHAR:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.92724966 eV

  energy  without entropy=    -1800.92724966  energy(sigma->0) =    -1800.92724966
 
 d Force =-0.5632194E-01[-0.117E+00, 0.452E-02]  d Energy =-0.5605623E-01-0.266E-03
 d Force = 0.2495470E+01[ 0.220E+01, 0.279E+01]  d Ewald  = 0.2495534E+01-0.643E-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     3.893777    1.071429
  FORCE total and by dimension   18.557696    3.149243
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.927250  see above
  kinetic energy EKIN   =        12.676508
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.250741 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.010
    WAVPRE:  cpu time      0.1886: real time      0.1999
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135935.62 KBytes
  max/ min on nodes  :       6978.33       4320.88

    ORTHCH:  cpu time      0.2242: real time      0.2254
     LOOP+:  cpu time      8.5653: real time      8.6437


--------------------------------------- Iteration    623(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7327: real time      2.7525
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8551: real time      2.8758

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5652198E-01  (-0.2753369E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0809499 magnetization 

  free energy =  -0.180087069045E+04  energy without entropy=  -0.180087069045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0615
    SETDIJ:  cpu time      0.0134: real time      0.0134
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0223: real time      1.0292
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4346: real time      1.4450

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1759764E-02  (-0.1840801E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0807525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6896
  0.6896

  free energy =  -0.180087245021E+04  energy without entropy=  -0.180087245021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      1.2116: real time      1.2203
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6221: real time      1.6336

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4070403E-03  (-0.4087358E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0806785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6723
  0.6723  0.6723

  free energy =  -0.180087285725E+04  energy without entropy=  -0.180087285725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      0.8484: real time      0.8544
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2073: real time      1.2157

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.3609067E-04  (-0.5216991E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.0806785 magnetization 

  free energy =  -0.180087289334E+04  energy without entropy=  -0.180087289334E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5829: real time      0.5862
    FORCOR:  cpu time      0.1007: real time      0.1010
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.87289334 eV

  energy  without entropy=    -1800.87289334  energy(sigma->0) =    -1800.87289334
 
 d Force =-0.5449905E-01[-0.113E+00, 0.435E-02]  d Energy =-0.5435632E-01-0.143E-03
 d Force = 0.2443245E+01[ 0.216E+01, 0.272E+01]  d Ewald  = 0.2443303E+01-0.581E-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     3.880033    1.078741
  FORCE total and by dimension   18.684337    3.163538
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.872893  see above
  kinetic energy EKIN   =        12.622426
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.250467 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.1911: real time      0.2039
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135941.35 KBytes
  max/ min on nodes  :       6977.29       4320.66

    ORTHCH:  cpu time      0.2226: real time      0.2239
     LOOP+:  cpu time      8.4592: real time      8.5332


--------------------------------------- Iteration    624(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7809: real time      2.8010
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9029: real time      2.9238

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4787048E-01  (-0.2599020E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0863298 magnetization 

  free energy =  -0.180082498678E+04  energy without entropy=  -0.180082498678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0812
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.0785: real time      1.0858
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5121: real time      1.5221

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1897362E-02  (-0.1971097E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0863933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6185
  0.6185

  free energy =  -0.180082688414E+04  energy without entropy=  -0.180082688414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.2153: real time      1.2258
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6244: real time      1.6374

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4911924E-03  (-0.4972022E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0864750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5840
  0.5840  0.5840

  free energy =  -0.180082737533E+04  energy without entropy=  -0.180082737533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      0.8536: real time      0.8598
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2115: real time      1.2201

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.3397044E-04  (-0.5142135E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0864750 magnetization 

  free energy =  -0.180082740930E+04  energy without entropy=  -0.180082740930E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5830: real time      0.5861
    FORCOR:  cpu time      0.1002: real time      0.1006
    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  =     -1800.82740930 eV

  energy  without entropy=    -1800.82740930  energy(sigma->0) =    -1800.82740930
 
 d Force =-0.4576831E-01[-0.103E+00, 0.115E-01]  d Energy =-0.4548404E-01-0.284E-03
 d Force = 0.2400116E+01[ 0.213E+01, 0.267E+01]  d Ewald  = 0.2400201E+01-0.849E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: 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     3.822743    1.084292
  FORCE total and by dimension   18.780490    3.098771
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.827409  see above
  kinetic energy EKIN   =        12.576989
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.250421 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.004
    WAVPRE:  cpu time      0.1846: real time      0.2262
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135952.52 KBytes
  max/ min on nodes  :       6979.30       4323.48

    ORTHCH:  cpu time      0.2234: real time      0.2248
     LOOP+:  cpu time      8.5866: real time      8.6989


--------------------------------------- Iteration    625(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.9471: real time      2.9731
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0718: real time      3.0987

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3377843E-01  (-0.3669632E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0916468 magnetization 

  free energy =  -0.180079359691E+04  energy without entropy=  -0.180079359691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0636
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      1.0208: real time      1.0278
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4321: real time      1.4430

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1965494E-02  (-0.2069498E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0916568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5891
  0.5891

  free energy =  -0.180079556240E+04  energy without entropy=  -0.180079556240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2763: real time      0.2779
  RMM-DIIS:  cpu time      1.2149: real time      1.2238
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6808: real time      1.6926

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4681325E-03  (-0.4682112E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0916858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7252
  0.7252  0.7252

  free energy =  -0.180079603053E+04  energy without entropy=  -0.180079603053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2306: real time      0.2320
  RMM-DIIS:  cpu time      0.8766: real time      0.8830
    ORTHCH:  cpu time      0.0559: real time      0.0563
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2348: real time      1.2435

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.2881933E-04  (-0.5770436E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0916858 magnetization 

  free energy =  -0.180079605935E+04  energy without entropy=  -0.180079605935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6054: real time      0.6088
    FORCOR:  cpu time      0.1215: real time      0.1220
    FORHAR:  cpu time      0.0500: 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  =     -1800.79605935 eV

  energy  without entropy=    -1800.79605935  energy(sigma->0) =    -1800.79605935
 
 d Force =-0.3162612E-01[-0.877E-01, 0.245E-01]  d Energy =-0.3134995E-01-0.276E-03
 d Force = 0.2360793E+01[ 0.210E+01, 0.263E+01]  d Ewald  = 0.2360892E+01-0.989E-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     3.869840    1.087004
  FORCE total and by dimension   18.827469    3.129245
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.796059  see above
  kinetic energy EKIN   =        12.545556
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.250504 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1837: real time      0.2279
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135960.79 KBytes
  max/ min on nodes  :       6980.58       4321.73

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.7988: real time      8.9431


--------------------------------------- Iteration    626(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7663: real time      2.7869
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.8900: real time      2.9116

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1660663E-01  (-0.3485080E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0957363 magnetization 

  free energy =  -0.180077942390E+04  energy without entropy=  -0.180077942390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.0251: real time      1.0322
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4382: real time      1.4480

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2096899E-02  (-0.2235165E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0961944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5991
  0.5991

  free energy =  -0.180078152080E+04  energy without entropy=  -0.180078152080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2288: real time      0.2305
  RMM-DIIS:  cpu time      1.2105: real time      1.2189
    ORTHCH:  cpu time      0.0571: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6198: real time      1.6312

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.5260743E-03  (-0.5258589E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0964794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7544
  0.7544  0.7544

  free energy =  -0.180078204688E+04  energy without entropy=  -0.180078204688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8901: real time      0.8965
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2462: real time      1.2558

 eigenvalue-minimisations  :  1273
 total energy-change (2. order) :-0.2813448E-04  (-0.6561161E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0964794 magnetization 

  free energy =  -0.180078207501E+04  energy without entropy=  -0.180078207501E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5823: real time      0.5855
    FORCOR:  cpu time      0.1003: real time      0.1008
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.78207501 eV

  energy  without entropy=    -1800.78207501  energy(sigma->0) =    -1800.78207501
 
 d Force =-0.1424193E-01[-0.698E-01, 0.413E-01]  d Energy =-0.1398434E-01-0.258E-03
 d Force = 0.2317354E+01[ 0.206E+01, 0.258E+01]  d Ewald  = 0.2317483E+01-0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: 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     3.814204    1.086416
  FORCE total and by dimension   18.817276    3.104617
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.782075  see above
  kinetic energy EKIN   =        12.531350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.250725 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1872: real time      0.1983
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135961.74 KBytes
  max/ min on nodes  :       6978.94       4322.18

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      8.5306: real time      8.6060


--------------------------------------- Iteration    627(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7590: real time      2.7799
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8842: real time      2.9059

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1234998E-02  (-0.2673060E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0999127 magnetization 

  free energy =  -0.180078328187E+04  energy without entropy=  -0.180078328187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.0238: real time      1.0311
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4345: real time      1.4444

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1990977E-02  (-0.2099984E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1003134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5531
  0.5531

  free energy =  -0.180078527285E+04  energy without entropy=  -0.180078527285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2912: real time      0.2931
  RMM-DIIS:  cpu time      1.2358: real time      1.2449
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7073: real time      1.7194

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5528097E-03  (-0.5536218E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1004693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7262
  0.7262  0.7262

  free energy =  -0.180078582566E+04  energy without entropy=  -0.180078582566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      0.9070: real time      0.9136
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0151: real time      0.0151
    --------------------------------------------
      LOOP:  cpu time      1.2809: real time      1.2900

 eigenvalue-minimisations  :  1271
 total energy-change (2. order) :-0.3078810E-04  (-0.6170016E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1004693 magnetization 

  free energy =  -0.180078585645E+04  energy without entropy=  -0.180078585645E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5841: real time      0.5876
    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  =     -1800.78585645 eV

  energy  without entropy=    -1800.78585645  energy(sigma->0) =    -1800.78585645
 
 d Force = 0.3483588E-02[-0.525E-01, 0.595E-01]  d Energy = 0.3781439E-02-0.298E-03
 d Force = 0.2260276E+01[ 0.200E+01, 0.252E+01]  d Ewald  = 0.2260424E+01-0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0808


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.646944    1.082376
  FORCE total and by dimension   18.747300    3.021209
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.785856  see above
  kinetic energy EKIN   =        12.534715
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.251141 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1847: real time      0.2297
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135965.29 KBytes
  max/ min on nodes  :       6979.77       4322.48

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.6428: real time      8.7547


--------------------------------------- Iteration    628(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7845: real time      2.8046
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9103: real time      2.9315

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1700907E-01  (-0.2674685E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1029729 magnetization 

  free energy =  -0.180080283474E+04  energy without entropy=  -0.180080283474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.0801: real time      1.0894
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.4932: real time      1.5052

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1749780E-02  (-0.1854618E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1037241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  0.6110

  free energy =  -0.180080458452E+04  energy without entropy=  -0.180080458452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2909: real time      0.2928
  RMM-DIIS:  cpu time      1.2268: real time      1.2367
    ORTHCH:  cpu time      0.0797: real time      0.0802
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7207: real time      1.7338

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4689197E-03  (-0.4707596E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1041263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7256
  0.7256  0.7256

  free energy =  -0.180080505344E+04  energy without entropy=  -0.180080505344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      0.8561: real time      0.8627
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2132: real time      1.2222

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.2486830E-04  (-0.5242112E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1041263 magnetization 

  free energy =  -0.180080507830E+04  energy without entropy=  -0.180080507830E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5845: real time      0.5881
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.80507830 eV

  energy  without entropy=    -1800.80507830  energy(sigma->0) =    -1800.80507830
 
 d Force = 0.1892245E-01[-0.380E-01, 0.758E-01]  d Energy = 0.1922185E-01-0.299E-03
 d Force = 0.2180345E+01[ 0.192E+01, 0.244E+01]  d Ewald  = 0.2180500E+01-0.155E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.369201    1.075537
  FORCE total and by dimension   18.628852    2.881054
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.805078  see above
  kinetic energy EKIN   =        12.553387
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.251692 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.985
    WAVPRE:  cpu time      0.1891: real time      0.2024
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135946.50 KBytes
  max/ min on nodes  :       6979.09       4319.80

    ORTHCH:  cpu time      0.2249: real time      0.2263
     LOOP+:  cpu time      8.6810: real time      8.7603


--------------------------------------- Iteration    629(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.7214: real time      2.7417
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8453: real time      2.8666

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2826078E-01  (-0.2741233E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1061289 magnetization 

  free energy =  -0.180083331422E+04  energy without entropy=  -0.180083331422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1288: real time      0.1325
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.0210: real time      1.0286
    ORTHCH:  cpu time      0.0587: real time      0.0590
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5013: real time      1.5148

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1666558E-02  (-0.1749489E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1066486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6782
  0.6782

  free energy =  -0.180083498078E+04  energy without entropy=  -0.180083498078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      1.2126: real time      1.2217
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6214: real time      1.6332

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4092623E-03  (-0.4090704E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1069646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7166
  0.7166  0.7166

  free energy =  -0.180083539004E+04  energy without entropy=  -0.180083539004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0783: real time      0.0792
    SETDIJ:  cpu time      0.0207: real time      0.0207
    EDDIAG:  cpu time      0.2586: real time      0.2602
  RMM-DIIS:  cpu time      0.8576: real time      0.8706
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2729: real time      1.2887

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3030803E-04  (-0.4839472E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1069646 magnetization 

  free energy =  -0.180083542035E+04  energy without entropy=  -0.180083542035E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5884: real time      0.5918
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.83542035 eV

  energy  without entropy=    -1800.83542035  energy(sigma->0) =    -1800.83542035
 
 d Force = 0.3004052E-01[-0.283E-01, 0.884E-01]  d Energy = 0.3034204E-01-0.302E-03
 d Force = 0.2070096E+01[ 0.180E+01, 0.234E+01]  d Ewald  = 0.2070236E+01-0.141E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: 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     3.204373    1.067047
  FORCE total and by dimension   18.481799    2.908412
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.835420  see above
  kinetic energy EKIN   =        12.583092
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.252328 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.982
    WAVPRE:  cpu time      0.1840: real time      0.2199
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135946.38 KBytes
  max/ min on nodes  :       6976.29       4320.40

    ORTHCH:  cpu time      0.2252: real time      0.2266
     LOOP+:  cpu time      8.5861: real time      8.7048


--------------------------------------- Iteration    630(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7963: real time      2.8166
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9199: real time      2.9412

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.3374586E-01  (-0.1909785E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1077492 magnetization 

  free energy =  -0.180086913590E+04  energy without entropy=  -0.180086913590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0624
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2294: real time      0.2313
  RMM-DIIS:  cpu time      1.0252: real time      1.0324
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4375: real time      1.4485

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1524787E-02  (-0.1598346E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1087912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7068
  0.7068

  free energy =  -0.180087066069E+04  energy without entropy=  -0.180087066069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2303
  RMM-DIIS:  cpu time      1.2043: real time      1.2131
    ORTHCH:  cpu time      0.0559: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6140: real time      1.6258

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3712468E-03  (-0.3724361E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1093788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6905
  0.6905  0.6905

  free energy =  -0.180087103193E+04  energy without entropy=  -0.180087103193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      0.8401: real time      0.8460
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1965: real time      1.2048

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.2680712E-04  (-0.4170742E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1093788 magnetization 

  free energy =  -0.180087105874E+04  energy without entropy=  -0.180087105874E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5814: real time      0.5847
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.87105874 eV

  energy  without entropy=    -1800.87105874  energy(sigma->0) =    -1800.87105874
 
 d Force = 0.3539336E-01[-0.246E-01, 0.954E-01]  d Energy = 0.3563839E-01-0.245E-03
 d Force = 0.1925207E+01[ 0.165E+01, 0.220E+01]  d Ewald  = 0.1925313E+01-0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0790


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.187427    1.058043
  FORCE total and by dimension   18.325839    3.176822
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.871059  see above
  kinetic energy EKIN   =        12.618120
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.252939 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   325.945
 mean temperature <T/S>/<1/S>  :   325.945

 Prediction of Wavefunctions ALPHA= 1.973 BETA=-0.981
    WAVPRE:  cpu time      0.2064: real time      0.2227
    FEWALD:  cpu time      0.0122: real time      0.0122

 real space projection operators:
  total allocation   :     135947.30 KBytes
  max/ min on nodes  :       6975.05       4318.25

    ORTHCH:  cpu time      0.2505: real time      0.2519
     LOOP+:  cpu time      8.5592: real time      8.6389


--------------------------------------- Iteration    631(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0738: real time      0.0744
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8529: real time      2.8740
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9914: real time      3.0134

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.3296477E-01  (-0.1938238E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1099558 magnetization 

  free energy =  -0.180090399670E+04  energy without entropy=  -0.180090399670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0922
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2253: real time      0.2268
  RMM-DIIS:  cpu time      1.0216: real time      1.0289
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4597: real time      1.4698

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1498315E-02  (-0.1568442E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1108096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6534
  0.6534

  free energy =  -0.180090549501E+04  energy without entropy=  -0.180090549501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.2068: real time      1.2157
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6189: real time      1.6305

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.3424399E-03  (-0.3468858E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1111980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6624
  0.6624  0.6624

  free energy =  -0.180090583745E+04  energy without entropy=  -0.180090583745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.8313: real time      0.8372
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1865: real time      1.1948

 eigenvalue-minimisations  :  1154
 total energy-change (2. order) :-0.2492699E-04  (-0.4115467E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1111980 magnetization 

  free energy =  -0.180090586238E+04  energy without entropy=  -0.180090586238E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6106: real time      0.6142
    FORCOR:  cpu time      0.1068: real time      0.1072
    FORHAR:  cpu time      0.0627: real time      0.0630
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.90586238 eV

  energy  without entropy=    -1800.90586238  energy(sigma->0) =    -1800.90586238
 
 d Force = 0.3455900E-01[-0.270E-01, 0.962E-01]  d Energy = 0.3480364E-01-0.245E-03
 d Force = 0.1745050E+01[ 0.147E+01, 0.202E+01]  d Ewald  = 0.1745105E+01-0.558E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0867


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.412399    1.049971
  FORCE total and by dimension   18.186033    3.401584
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.905862  see above
  kinetic energy EKIN   =        12.652341
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.253521 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.983
    WAVPRE:  cpu time      0.2301: real time      0.2664
    FEWALD:  cpu time      0.0173: real time      0.0173

 real space projection operators:
  total allocation   :     135938.54 KBytes
  max/ min on nodes  :       6976.76       4317.85

    ORTHCH:  cpu time      0.2267: real time      0.2285
     LOOP+:  cpu time      8.7012: real time      8.8069


--------------------------------------- Iteration    632(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0281: real time      0.0282
     EDDAV:  cpu time      2.8600: real time      2.8812
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0009: real time      3.0232

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.2614579E-01  (-0.1971983E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1111963 magnetization 

  free energy =  -0.180093198324E+04  energy without entropy=  -0.180093198324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0614
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.0528: real time      1.0599
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0542: real time      0.0547
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4669: real time      1.4779

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1703676E-02  (-0.1777543E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1123425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5568
  0.5568

  free energy =  -0.180093368692E+04  energy without entropy=  -0.180093368692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.2237: real time      1.2326
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6308: real time      1.6422

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4247074E-03  (-0.4301957E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1129573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6446
  0.6446  0.6446

  free energy =  -0.180093411162E+04  energy without entropy=  -0.180093411162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2273: real time      0.2287
  RMM-DIIS:  cpu time      0.8770: real time      0.8830
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2327: real time      1.2410

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.2335279E-04  (-0.4566502E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1129573 magnetization 

  free energy =  -0.180093413498E+04  energy without entropy=  -0.180093413498E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5821: real time      0.5855
    FORCOR:  cpu time      0.1009: real time      0.1012
    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  =     -1800.93413498 eV

  energy  without entropy=    -1800.93413498  energy(sigma->0) =    -1800.93413498
 
 d Force = 0.2804706E-01[-0.349E-01, 0.910E-01]  d Energy = 0.2827260E-01-0.226E-03
 d Force = 0.1533042E+01[ 0.125E+01, 0.181E+01]  d Ewald  = 0.1533035E+01 0.692E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.585136    1.044151
  FORCE total and by dimension   18.085227    3.573752
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.934135  see above
  kinetic energy EKIN   =        12.680126
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.254009 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1891: real time      0.1989
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135948.12 KBytes
  max/ min on nodes  :       6977.93       4320.38

    ORTHCH:  cpu time      0.2252: real time      0.2269
     LOOP+:  cpu time      8.6733: real time      8.7476


--------------------------------------- Iteration    633(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.7757: real time      2.7985
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9001: real time      2.9237

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1542527E-01  (-0.2966349E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1131954 magnetization 

  free energy =  -0.180094953690E+04  energy without entropy=  -0.180094953690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2319: real time      0.2333
  RMM-DIIS:  cpu time      1.0220: real time      1.0288
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4338: real time      1.4434

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1797138E-02  (-0.1896730E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1137378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5174
  0.5174

  free energy =  -0.180095133403E+04  energy without entropy=  -0.180095133403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.2106: real time      1.2187
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6229: real time      1.6336

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.4124844E-03  (-0.4169324E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1140983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7314
  0.7314  0.7314

  free energy =  -0.180095174652E+04  energy without entropy=  -0.180095174652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0670: real time      0.0946
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2264: real time      0.2279
  RMM-DIIS:  cpu time      0.8818: real time      0.8878
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2433: real time      1.2787

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.1994513E-04  (-0.5416524E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1140983 magnetization 

  free energy =  -0.180095176646E+04  energy without entropy=  -0.180095176646E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5847: real time      0.5880
    FORCOR:  cpu time      0.0998: real time      0.1003
    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  =     -1800.95176646 eV

  energy  without entropy=    -1800.95176646  energy(sigma->0) =    -1800.95176646
 
 d Force = 0.1737532E-01[-0.463E-01, 0.810E-01]  d Energy = 0.1763149E-01-0.256E-03
 d Force = 0.1295664E+01[ 0.101E+01, 0.158E+01]  d Ewald  = 0.1295593E+01 0.715E-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     3.693759    1.041139
  FORCE total and by dimension   18.033056    3.682191
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.951766  see above
  kinetic energy EKIN   =        12.697344
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.254422 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1888: real time      0.1998
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135944.65 KBytes
  max/ min on nodes  :       6979.91       4322.29

    ORTHCH:  cpu time      0.2244: real time      0.2256
     LOOP+:  cpu time      8.5427: real time      8.6436


--------------------------------------- Iteration    634(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7011: real time      2.7201
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8251: real time      2.8452

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2718633E-02  (-0.2659308E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1138468 magnetization 

  free energy =  -0.180095446515E+04  energy without entropy=  -0.180095446515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.0677: real time      1.0749
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4776: real time      1.4873

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1773018E-02  (-0.1872747E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1146872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4991
  0.4991

  free energy =  -0.180095623817E+04  energy without entropy=  -0.180095623817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2288: real time      0.2305
  RMM-DIIS:  cpu time      1.2100: real time      1.2185
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6200: real time      1.6313

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4344309E-03  (-0.4405978E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1152201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7415
  0.7415  0.7415

  free energy =  -0.180095667260E+04  energy without entropy=  -0.180095667260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2855: real time      0.2871
  RMM-DIIS:  cpu time      0.8712: real time      0.8771
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2845: real time      1.2928

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.1988902E-04  (-0.5468307E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1152201 magnetization 

  free energy =  -0.180095669249E+04  energy without entropy=  -0.180095669249E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0526
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5841: real time      0.5872
    FORCOR:  cpu time      0.1021: real time      0.1026
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.95669249 eV

  energy  without entropy=    -1800.95669249  energy(sigma->0) =    -1800.95669249
 
 d Force = 0.4637034E-02[-0.591E-01, 0.684E-01]  d Energy = 0.4926026E-02-0.289E-03
 d Force = 0.1042260E+01[ 0.759E+00, 0.133E+01]  d Ewald  = 0.1042127E+01 0.132E-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     3.735315    1.041329
  FORCE total and by dimension   18.036343    3.724536
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.956692  see above
  kinetic energy EKIN   =        12.701945
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.254748 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1880: real time      0.1992
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135940.59 KBytes
  max/ min on nodes  :       6981.50       4321.16

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.5504: real time      8.6209


--------------------------------------- Iteration    635(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0616
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8203: real time      2.8409
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9455: real time      2.9670

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1011969E-01  (-0.2871853E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1148118 magnetization 

  free energy =  -0.180094655291E+04  energy without entropy=  -0.180094655291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2657: real time      0.2672
  RMM-DIIS:  cpu time      1.0705: real time      1.0778
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5167: real time      1.5267

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1918103E-02  (-0.1992710E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1154610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5619
  0.5619

  free energy =  -0.180094847101E+04  energy without entropy=  -0.180094847101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.3413: real time      1.3500
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7479: real time      1.7592

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4722072E-03  (-0.4720905E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1159317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7042
  0.7042  0.7042

  free energy =  -0.180094894322E+04  energy without entropy=  -0.180094894322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      0.8736: real time      0.8795
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2291: real time      1.2373

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.3174559E-04  (-0.5432962E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1159317 magnetization 

  free energy =  -0.180094897496E+04  energy without entropy=  -0.180094897496E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5835: real time      0.5901
    FORCOR:  cpu time      0.0999: real time      0.1050
    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  =     -1800.94897496 eV

  energy  without entropy=    -1800.94897496  energy(sigma->0) =    -1800.94897496
 
 d Force =-0.8012716E-02[-0.713E-01, 0.553E-01]  d Energy =-0.7717525E-02-0.295E-03
 d Force = 0.7831176E+00[ 0.501E+00, 0.107E+01]  d Ewald  = 0.7829343E+00 0.183E-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     3.705307    1.044196
  FORCE total and by dimension   18.086013    3.696068
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.948975  see above
  kinetic energy EKIN   =        12.694005
  kin. lattice  EKIN_LAT=         0.000000  (temperature  328.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.254970 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1833: real time      0.2243
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135933.90 KBytes
  max/ min on nodes  :       6981.18       4322.02

    ORTHCH:  cpu time      0.2231: real time      0.2245
     LOOP+:  cpu time      8.7726: real time      8.8831


--------------------------------------- Iteration    636(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7432: real time      2.7636
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8675: real time      2.8888

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2062591E-01  (-0.3013306E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1156405 magnetization 

  free energy =  -0.180092831731E+04  energy without entropy=  -0.180092831731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0810
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.0331: real time      1.0408
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4601: real time      1.4748

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1850112E-02  (-0.1918766E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1161608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7178
  0.7178

  free energy =  -0.180093016742E+04  energy without entropy=  -0.180093016742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      1.2805: real time      1.2907
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6895: real time      1.7022

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4397185E-03  (-0.4391844E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1164869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  0.7926  0.7926

  free energy =  -0.180093060714E+04  energy without entropy=  -0.180093060714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.8614: real time      0.8677
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2184: real time      1.2269

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3778820E-04  (-0.5191489E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1164869 magnetization 

  free energy =  -0.180093064493E+04  energy without entropy=  -0.180093064493E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5838: real time      0.5870
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.93064493 eV

  energy  without entropy=    -1800.93064493  energy(sigma->0) =    -1800.93064493
 
 d Force =-0.1852630E-01[-0.807E-01, 0.437E-01]  d Energy =-0.1833004E-01-0.196E-03
 d Force = 0.5285365E+00[ 0.249E+00, 0.808E+00]  d Ewald  = 0.5283194E+00 0.217E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.715768    1.048956
  FORCE total and by dimension   18.168456    3.696689
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.930645  see above
  kinetic energy EKIN   =        12.675637
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.255008 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1889: real time      0.2025
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135942.58 KBytes
  max/ min on nodes  :       6982.09       4322.95

    ORTHCH:  cpu time      0.2236: real time      0.2248
     LOOP+:  cpu time      8.5773: real time      8.6581


--------------------------------------- Iteration    637(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7172: real time      2.7364
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8405: real time      2.8606

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2761426E-01  (-0.3136459E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1163577 magnetization 

  free energy =  -0.180090299288E+04  energy without entropy=  -0.180090299288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0615
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0221: real time      1.0290
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4321: real time      1.4425

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1896998E-02  (-0.1987544E-02)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1166598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  0.7855

  free energy =  -0.180090488988E+04  energy without entropy=  -0.180090488988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2277: real time      0.2292
  RMM-DIIS:  cpu time      1.2037: real time      1.2130
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6127: real time      1.6248

 eigenvalue-minimisations  :  1782
 total energy-change (2. order) :-0.4191775E-03  (-0.4187634E-03)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1169204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7447
  0.7447  0.7447

  free energy =  -0.180090530905E+04  energy without entropy=  -0.180090530905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0102: real time      0.0215
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      0.8699: real time      0.8760
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2238: real time      1.2436

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.4469286E-04  (-0.5642275E-04)
 number of electron    1200.0000033 magnetization 
 augmentation part      -32.1169204 magnetization 

  free energy =  -0.180090535375E+04  energy without entropy=  -0.180090535375E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6326: real time      0.6362
    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  =     -1800.90535375 eV

  energy  without entropy=    -1800.90535375  energy(sigma->0) =    -1800.90535375
 
 d Force =-0.2546026E-01[-0.864E-01, 0.355E-01]  d Energy =-0.2529118E-01-0.169E-03
 d Force = 0.2874958E+00[ 0.124E-01, 0.563E+00]  d Ewald  = 0.2872620E+00 0.234E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.039728    1.054512
  FORCE total and by dimension   18.264682    4.014705
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.905354  see above
  kinetic energy EKIN   =        12.650383
  kin. lattice  EKIN_LAT=         0.000000  (temperature  327.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.254971 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.1903: real time      0.2015
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135947.73 KBytes
  max/ min on nodes  :       6984.87       4324.64

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      8.5028: real time      8.5873


--------------------------------------- Iteration    638(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8127: real time      2.8322
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9348: real time      2.9551

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3020433E-01  (-0.2258300E-02)
 number of electron    1200.0000044 magnetization 
 augmentation part      -32.1167078 magnetization 

  free energy =  -0.180087510473E+04  energy without entropy=  -0.180087510473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1046: real time      0.1052
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2250: real time      0.2264
  RMM-DIIS:  cpu time      1.0263: real time      1.0335
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4754: real time      1.4851

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1921793E-02  (-0.1964608E-02)
 number of electron    1200.0000044 magnetization 
 augmentation part      -32.1168740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6115
  0.6115

  free energy =  -0.180087702652E+04  energy without entropy=  -0.180087702652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2270: real time      0.2293
  RMM-DIIS:  cpu time      1.2211: real time      1.2316
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6280: real time      1.6419

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4777418E-03  (-0.4784229E-03)
 number of electron    1200.0000044 magnetization 
 augmentation part      -32.1170748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5568
  0.5568  0.5568

  free energy =  -0.180087750426E+04  energy without entropy=  -0.180087750426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0618: real time      0.0623
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      0.8834: real time      0.8893
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2411: real time      1.2492

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.4157618E-04  (-0.4963610E-04)
 number of electron    1200.0000044 magnetization 
 augmentation part      -32.1170748 magnetization 

  free energy =  -0.180087754584E+04  energy without entropy=  -0.180087754584E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6267: real time      0.6404
    FORCOR:  cpu time      0.0994: real time      0.0998
    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  =     -1800.87754584 eV

  energy  without entropy=    -1800.87754584  energy(sigma->0) =    -1800.87754584
 
 d Force =-0.2808512E-01[-0.877E-01, 0.315E-01]  d Energy =-0.2780791E-01-0.277E-03
 d Force = 0.6689122E-01[-0.203E+00, 0.337E+00]  d Ewald  = 0.6666280E-01 0.228E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0759


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.302469    1.059290
  FORCE total and by dimension   18.347448    4.272274
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.877546  see above
  kinetic energy EKIN   =        12.622503
  kin. lattice  EKIN_LAT=         0.000000  (temperature  326.59 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.255043 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.008
    WAVPRE:  cpu time      0.1904: real time      0.2034
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135942.82 KBytes
  max/ min on nodes  :       6984.48       4327.17

    ORTHCH:  cpu time      0.2221: real time      0.2234
     LOOP+:  cpu time      8.6602: real time      8.7456


--------------------------------------- Iteration    639(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8052: real time      2.8245
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9282: real time      2.9484

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2844214E-01  (-0.3254183E-02)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.1171726 magnetization 

  free energy =  -0.180084906212E+04  energy without entropy=  -0.180084906212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0617
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2337: real time      0.2351
  RMM-DIIS:  cpu time      1.0232: real time      1.0303
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4372: real time      1.4484

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1970539E-02  (-0.2039578E-02)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.1170364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4838
  0.4838

  free energy =  -0.180085103266E+04  energy without entropy=  -0.180085103266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2328: real time      0.2342
  RMM-DIIS:  cpu time      1.2186: real time      1.2267
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0682: real time      0.0685
    MIXING:  cpu time      0.0040: real time      0.0040
    --------------------------------------------
      LOOP:  cpu time      1.6513: real time      1.6621

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4517794E-03  (-0.4521154E-03)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.1170607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6806
  0.6806  0.6806

  free energy =  -0.180085148444E+04  energy without entropy=  -0.180085148444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0899
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2329: real time      0.2344
  RMM-DIIS:  cpu time      0.8693: real time      0.8755
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2597: real time      1.2682

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2844835E-04  (-0.5561146E-04)
 number of electron    1200.0000040 magnetization 
 augmentation part      -32.1170607 magnetization 

  free energy =  -0.180085151289E+04  energy without entropy=  -0.180085151289E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5855: real time      0.5892
    FORCOR:  cpu time      0.1011: real time      0.1022
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.85151289 eV

  energy  without entropy=    -1800.85151289  energy(sigma->0) =    -1800.85151289
 
 d Force =-0.2627769E-01[-0.845E-01, 0.319E-01]  d Energy =-0.2603295E-01-0.245E-03
 d Force =-0.1292737E+00[-0.395E+00, 0.136E+00]  d Ewald  =-0.1294759E+00 0.202E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0891


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.489491    1.062089
  FORCE total and by dimension   18.395924    4.455517
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.851513  see above
  kinetic energy EKIN   =        12.596381
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.255132 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.007
    WAVPRE:  cpu time      0.1845: real time      0.2322
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135936.38 KBytes
  max/ min on nodes  :       6984.38       4326.63

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      8.6279: real time      8.7373


--------------------------------------- Iteration    640(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7886: real time      2.8089
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9111: real time      2.9324

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2312318E-01  (-0.3382746E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1164652 magnetization 

  free energy =  -0.180082836126E+04  energy without entropy=  -0.180082836126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.0250: real time      1.0322
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4340: real time      1.4439

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2012387E-02  (-0.2097841E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1167179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5039
  0.5039

  free energy =  -0.180083037364E+04  energy without entropy=  -0.180083037364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2263: real time      0.2278
  RMM-DIIS:  cpu time      1.2062: real time      1.2151
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6125: real time      1.6240

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4723393E-03  (-0.4717510E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1168896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  0.7802  0.7802

  free energy =  -0.180083084598E+04  energy without entropy=  -0.180083084598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0915
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2259: real time      0.2273
  RMM-DIIS:  cpu time      0.8882: real time      0.8946
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2419: real time      1.2823

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.2982015E-04  (-0.6092316E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.1168896 magnetization 

  free energy =  -0.180083087580E+04  energy without entropy=  -0.180083087580E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5835: real time      0.5869
    FORCOR:  cpu time      0.1014: real time      0.1019
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.83087580 eV

  energy  without entropy=    -1800.83087580  energy(sigma->0) =    -1800.83087580
 
 d Force =-0.2091101E-01[-0.782E-01, 0.363E-01]  d Energy =-0.2063708E-01-0.274E-03
 d Force =-0.2997870E+00[-0.561E+00,-0.382E-01]  d Ewald  =-0.2999515E+00 0.165E-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     4.587708    1.061532
  FORCE total and by dimension   18.386273    4.551192
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.830876  see above
  kinetic energy EKIN   =        12.575529
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.255347 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   327.424
 mean temperature <T/S>/<1/S>  :   327.424

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1940: real time      0.2095
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135941.12 KBytes
  max/ min on nodes  :       6983.49       4327.52

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.5471: real time      8.6809


--------------------------------------- Iteration    641(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7748: real time      2.7951
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0648: real time      0.0651
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9122: real time      2.9334

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1616814E-01  (-0.3482071E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1161470 magnetization 

  free energy =  -0.180081467784E+04  energy without entropy=  -0.180081467784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2297: real time      0.2311
  RMM-DIIS:  cpu time      1.0211: real time      1.0285
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0500: real time      0.0504
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4315: real time      1.4415

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2038199E-02  (-0.2109098E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1163514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5616
  0.5616

  free energy =  -0.180081671604E+04  energy without entropy=  -0.180081671604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2272: real time      0.2290
  RMM-DIIS:  cpu time      1.2725: real time      1.2816
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6806: real time      1.6925

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4745318E-03  (-0.4720778E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1166313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7198
  0.7198  0.7198

  free energy =  -0.180081719058E+04  energy without entropy=  -0.180081719058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      0.8804: real time      0.8868
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2369: real time      1.2456

 eigenvalue-minimisations  :  1244
 total energy-change (2. order) :-0.3297048E-04  (-0.5878587E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.1166313 magnetization 

  free energy =  -0.180081722355E+04  energy without entropy=  -0.180081722355E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5825: real time      0.5859
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.81722355 eV

  energy  without entropy=    -1800.81722355  energy(sigma->0) =    -1800.81722355
 
 d Force =-0.1383564E-01[-0.708E-01, 0.431E-01]  d Energy =-0.1365226E-01-0.183E-03
 d Force =-0.4463537E+00[-0.705E+00,-0.188E+00]  d Ewald  =-0.4464794E+00 0.126E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.591370    1.057382
  FORCE total and by dimension   18.314398    4.553468
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.817224  see above
  kinetic energy EKIN   =        12.561646
  kin. lattice  EKIN_LAT=         0.000000  (temperature  325.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.255578 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1902: real time      0.2006
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135936.98 KBytes
  max/ min on nodes  :       6981.74       4330.56

    ORTHCH:  cpu time      0.2254: real time      0.2267
     LOOP+:  cpu time      8.6045: real time      8.6770


--------------------------------------- Iteration    642(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.9239: real time      2.9480
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.0481: real time      3.0730

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.9211652E-02  (-0.3097643E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1155357 magnetization 

  free energy =  -0.180080797892E+04  energy without entropy=  -0.180080797892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.0376: real time      1.0452
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4473: real time      1.4574

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1990151E-02  (-0.2046782E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1159030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7293
  0.7293

  free energy =  -0.180080996908E+04  energy without entropy=  -0.180080996908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2261: real time      0.2276
  RMM-DIIS:  cpu time      1.2109: real time      1.2216
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6170: real time      1.6304

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4740177E-03  (-0.4674411E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1162073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7258
  0.7258  0.7258

  free energy =  -0.180081044309E+04  energy without entropy=  -0.180081044309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      0.8562: real time      0.8747
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2120: real time      1.2327

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.4632232E-04  (-0.5738008E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1162073 magnetization 

  free energy =  -0.180081048942E+04  energy without entropy=  -0.180081048942E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5841: real time      0.5875
    FORCOR:  cpu time      0.1023: real time      0.1026
    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  =     -1800.81048942 eV

  energy  without entropy=    -1800.81048942  energy(sigma->0) =    -1800.81048942
 
 d Force =-0.6944439E-02[-0.640E-01, 0.501E-01]  d Energy =-0.6734132E-02-0.210E-03
 d Force =-0.5716389E+00[-0.829E+00,-0.314E+00]  d Ewald  =-0.5717282E+00 0.893E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.498284    1.049633
  FORCE total and by dimension   18.180173    4.459760
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.810489  see above
  kinetic energy EKIN   =        12.554542
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.255947 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1907: real time      0.2012
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135941.44 KBytes
  max/ min on nodes  :       6982.43       4330.63

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.6692: real time      8.7592


--------------------------------------- Iteration    643(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7423: real time      2.7629
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8668: real time      2.8884

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4338093E-02  (-0.2864353E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1151449 magnetization 

  free energy =  -0.180080610500E+04  energy without entropy=  -0.180080610500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0840
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      1.0311: real time      1.0383
    ORTHCH:  cpu time      0.0805: real time      0.0809
       DOS:  cpu time      0.0031: real time      0.0031
    CHARGE:  cpu time      0.0534: real time      0.0538
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.4908: real time      1.5045

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1994929E-02  (-0.2082204E-02)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1154864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7551
  0.7551

  free energy =  -0.180080809993E+04  energy without entropy=  -0.180080809993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.7643: real time      1.7768
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.1716: real time      2.1868

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4983533E-03  (-0.4974559E-03)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1157840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6171
  0.6171  0.6171

  free energy =  -0.180080859828E+04  energy without entropy=  -0.180080859828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      0.8532: real time      0.8592
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2082: real time      1.2164

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.4172682E-04  (-0.5399247E-04)
 number of electron    1200.0000017 magnetization 
 augmentation part      -32.1157840 magnetization 

  free energy =  -0.180080864001E+04  energy without entropy=  -0.180080864001E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5857: real time      0.5891
    FORCOR:  cpu time      0.1015: 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  =     -1800.80864001 eV

  energy  without entropy=    -1800.80864001  energy(sigma->0) =    -1800.80864001
 
 d Force =-0.2127827E-02[-0.599E-01, 0.556E-01]  d Energy =-0.1849406E-02-0.278E-03
 d Force =-0.6797915E+00[-0.937E+00,-0.422E+00]  d Ewald  =-0.6798495E+00 0.580E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.318756    1.038901
  FORCE total and by dimension   17.994291    4.280087
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.808640  see above
  kinetic energy EKIN   =        12.552167
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.256473 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1904: real time      0.2003
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135944.38 KBytes
  max/ min on nodes  :       6981.78       4333.73

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      9.0821: real time      9.1613


--------------------------------------- Iteration    644(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0107: real time      0.0108
     EDDAV:  cpu time      2.7585: real time      2.7779
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8817: real time      2.9020

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2906852E-02  (-0.3045244E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1150222 magnetization 

  free energy =  -0.180080569143E+04  energy without entropy=  -0.180080569143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0622
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.0236: real time      1.0310
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4467

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1822888E-02  (-0.1885759E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1152136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6432
  0.6432

  free energy =  -0.180080751432E+04  energy without entropy=  -0.180080751432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.2144: real time      1.2229
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0672: real time      0.0675
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.6402: real time      1.6512

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4495560E-03  (-0.4469764E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1152762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6381
  0.6381  0.6381

  free energy =  -0.180080796387E+04  energy without entropy=  -0.180080796387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0797: real time      0.0802
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2441: real time      0.2456
  RMM-DIIS:  cpu time      0.8509: real time      0.8572
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2427: real time      1.2513

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.3605746E-04  (-0.5021334E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1152762 magnetization 

  free energy =  -0.180080799993E+04  energy without entropy=  -0.180080799993E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0510
    FORLOC:  cpu time      0.0388: real time      0.0389
    FORNL :  cpu time      0.5864: real time      0.5902
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.80799993 eV

  energy  without entropy=    -1800.80799993  energy(sigma->0) =    -1800.80799993
 
 d Force =-0.9746168E-03[-0.597E-01, 0.578E-01]  d Energy =-0.6400766E-03-0.335E-03
 d Force =-0.7738898E+00[-0.103E+01,-0.515E+00]  d Ewald  =-0.7739269E+00 0.371E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0953


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.062162    1.026229
  FORCE total and by dimension   17.774806    4.023140
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.808000  see above
  kinetic energy EKIN   =        12.550886
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.257114 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1829: real time      0.2144
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135952.48 KBytes
  max/ min on nodes  :       6982.18       4333.70

    ORTHCH:  cpu time      0.2617: real time      0.2631
     LOOP+:  cpu time      8.5766: real time      8.7088


--------------------------------------- Iteration    645(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7534: real time      2.7737
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0505
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8792: real time      2.9006

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6255503E-02  (-0.2763387E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1144407 magnetization 

  free energy =  -0.180080170837E+04  energy without entropy=  -0.180080170837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0837: real time      0.0843
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      1.0204: real time      1.0275
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4524: real time      1.4623

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1827038E-02  (-0.1943046E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1147797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5939
  0.5939

  free energy =  -0.180080353541E+04  energy without entropy=  -0.180080353541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2297: real time      0.2314
  RMM-DIIS:  cpu time      1.2404: real time      1.2490
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6500: real time      1.6614

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4280404E-03  (-0.4310467E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1150906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7419
  0.7419  0.7419

  free energy =  -0.180080396345E+04  energy without entropy=  -0.180080396345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0900: real time      0.0907
    SETDIJ:  cpu time      0.0200: real time      0.0201
    EDDIAG:  cpu time      0.2368: real time      0.2390
  RMM-DIIS:  cpu time      0.8780: real time      0.8844
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2817: real time      1.2915

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1997401E-04  (-0.5472797E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1150906 magnetization 

  free energy =  -0.180080398342E+04  energy without entropy=  -0.180080398342E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0394: real time      0.0395
    FORNL :  cpu time      0.6292: real time      0.6326
    FORCOR:  cpu time      0.1198: real time      0.1203
    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  =     -1800.80398342 eV

  energy  without entropy=    -1800.80398342  energy(sigma->0) =    -1800.80398342
 
 d Force =-0.4297019E-02[-0.641E-01, 0.555E-01]  d Energy =-0.4016508E-02-0.281E-03
 d Force =-0.8562971E+00[-0.112E+01,-0.595E+00]  d Ewald  =-0.8563253E+00 0.282E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0748: real time      0.0756


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.744145    1.012997
  FORCE total and by dimension   17.545620    3.703966
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.803983  see above
  kinetic energy EKIN   =        12.546267
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.257716 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1899: real time      0.1995
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135940.70 KBytes
  max/ min on nodes  :       6982.07       4332.72

    ORTHCH:  cpu time      0.2261: real time      0.2274
     LOOP+:  cpu time      8.6722: real time      8.7476


--------------------------------------- Iteration    646(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7963: real time      2.8168
       DOS:  cpu time      0.0009: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9214: real time      2.9427

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1454428E-01  (-0.2168793E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1137057 magnetization 

  free energy =  -0.180078941917E+04  energy without entropy=  -0.180078941917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0639
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.0231: real time      1.0306
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4347: real time      1.4463

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1865847E-02  (-0.1950177E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1143572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5296
  0.5296

  free energy =  -0.180079128502E+04  energy without entropy=  -0.180079128502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2916: real time      0.2932
  RMM-DIIS:  cpu time      1.2202: real time      1.2293
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6919: real time      1.7039

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4746358E-03  (-0.4748821E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1146648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7200
  0.7200  0.7200

  free energy =  -0.180079175965E+04  energy without entropy=  -0.180079175965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2331: real time      0.2351
  RMM-DIIS:  cpu time      0.8713: real time      0.8775
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2323: real time      1.2414

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.2425125E-04  (-0.5442306E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1146648 magnetization 

  free energy =  -0.180079178390E+04  energy without entropy=  -0.180079178390E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.6101: real time      0.6144
    FORCOR:  cpu time      0.1016: 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  =     -1800.79178390 eV

  energy  without entropy=    -1800.79178390  energy(sigma->0) =    -1800.79178390
 
 d Force =-0.1247117E-01[-0.735E-01, 0.485E-01]  d Energy =-0.1219952E-01-0.272E-03
 d Force =-0.9277144E+00[-0.119E+01,-0.665E+00]  d Ewald  =-0.9277409E+00 0.264E-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     3.387531    1.000668
  FORCE total and by dimension   17.332076    3.344769
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.791784  see above
  kinetic energy EKIN   =        12.533500
  kin. lattice  EKIN_LAT=         0.000000  (temperature  324.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.258284 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1839: real time      0.2208
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135945.74 KBytes
  max/ min on nodes  :       6981.78       4331.52

    ORTHCH:  cpu time      0.2258: real time      0.2270
     LOOP+:  cpu time      8.6458: real time      8.7476


--------------------------------------- Iteration    647(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7455: real time      2.7648
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0526: real time      0.0528
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8714: real time      2.8915

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2736995E-01  (-0.2970072E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1138162 magnetization 

  free energy =  -0.180076438970E+04  energy without entropy=  -0.180076438970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.0197: real time      1.0265
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4293: real time      1.4385

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2035708E-02  (-0.2129476E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1145369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5668
  0.5668

  free energy =  -0.180076642541E+04  energy without entropy=  -0.180076642541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.2174: real time      1.2260
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6257: real time      1.6370

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5073650E-03  (-0.5058658E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1149837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7205
  0.7205  0.7205

  free energy =  -0.180076693277E+04  energy without entropy=  -0.180076693277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2272: real time      0.2286
  RMM-DIIS:  cpu time      0.8774: real time      0.8836
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2323: real time      1.2416

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.2715331E-04  (-0.5928544E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1149837 magnetization 

  free energy =  -0.180076695993E+04  energy without entropy=  -0.180076695993E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5852: real time      0.5885
    FORCOR:  cpu time      0.1013: real time      0.1018
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.76695993 eV

  energy  without entropy=    -1800.76695993  energy(sigma->0) =    -1800.76695993
 
 d Force =-0.2508182E-01[-0.869E-01, 0.368E-01]  d Energy =-0.2482398E-01-0.258E-03
 d Force =-0.9872646E+00[-0.125E+01,-0.722E+00]  d Ewald  =-0.9872957E+00 0.311E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0794


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.237734    0.990530
  FORCE total and by dimension   17.156491    2.963356
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.766960  see above
  kinetic energy EKIN   =        12.508185
  kin. lattice  EKIN_LAT=         0.000000  (temperature  323.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.258775 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.987
    WAVPRE:  cpu time      0.1865: real time      0.2027
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135940.09 KBytes
  max/ min on nodes  :       6982.88       4329.41

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.4990: real time      8.5765


--------------------------------------- Iteration    648(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.8460: real time      2.8671
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9694: real time      2.9915

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.4301778E-01  (-0.2986795E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1148043 magnetization 

  free energy =  -0.180072391499E+04  energy without entropy=  -0.180072391499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.0848: real time      1.0922
    ORTHCH:  cpu time      0.0564: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4976: real time      1.5078

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1940859E-02  (-0.2019585E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1151863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6493
  0.6493

  free energy =  -0.180072585585E+04  energy without entropy=  -0.180072585585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.2153: real time      1.2242
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6275: real time      1.6389

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4756177E-03  (-0.4672360E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1153139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6885
  0.6885  0.6885

  free energy =  -0.180072633147E+04  energy without entropy=  -0.180072633147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2299: real time      0.2315
  RMM-DIIS:  cpu time      0.8611: real time      0.8673
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2189: real time      1.2275

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3707153E-04  (-0.5425182E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1153139 magnetization 

  free energy =  -0.180072636854E+04  energy without entropy=  -0.180072636854E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5814: real time      0.5851
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0490: 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  =     -1800.72636854 eV

  energy  without entropy=    -1800.72636854  energy(sigma->0) =    -1800.72636854
 
 d Force =-0.4083296E-01[-0.103E+00, 0.215E-01]  d Energy =-0.4059139E-01-0.242E-03
 d Force =-0.1032671E+01[-0.130E+01,-0.766E+00]  d Ewald  =-0.1032716E+01 0.451E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.102011    0.983159
  FORCE total and by dimension   17.028818    2.677441
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.726369  see above
  kinetic energy EKIN   =        12.467196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  322.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.259172 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1849: real time      0.2248
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135937.15 KBytes
  max/ min on nodes  :       6982.75       4325.52

    ORTHCH:  cpu time      0.2661: real time      0.2676
     LOOP+:  cpu time      8.6896: real time      8.7975


--------------------------------------- Iteration    649(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0620
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.9049: real time      2.9258
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0317: real time      3.0537

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.6063773E-01  (-0.3093987E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1156411 magnetization 

  free energy =  -0.180066569374E+04  energy without entropy=  -0.180066569373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0204: real time      1.0281
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4336: real time      1.4440

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1933217E-02  (-0.2021427E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1158881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7204
  0.7204

  free energy =  -0.180066762695E+04  energy without entropy=  -0.180066762695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.2049: real time      1.2139
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6178: real time      1.6293

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.4466903E-03  (-0.4394264E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1161293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6646
  0.6646  0.6646

  free energy =  -0.180066807364E+04  energy without entropy=  -0.180066807364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.8670: real time      0.8736
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2233: real time      1.2322

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.4000934E-04  (-0.5460646E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1161293 magnetization 

  free energy =  -0.180066811365E+04  energy without entropy=  -0.180066811365E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5819: real time      0.5855
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.66811365 eV

  energy  without entropy=    -1800.66811365  energy(sigma->0) =    -1800.66811365
 
 d Force =-0.5848695E-01[-0.121E+00, 0.402E-02]  d Energy =-0.5825489E-01-0.232E-03
 d Force =-0.1061317E+01[-0.133E+01,-0.794E+00]  d Ewald  =-0.1061367E+01 0.492E-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     2.929921    0.979392
  FORCE total and by dimension   16.963561    2.670874
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.668114  see above
  kinetic energy EKIN   =        12.408647
  kin. lattice  EKIN_LAT=         0.000000  (temperature  321.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.259467 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1888: real time      0.1993
    FEWALD:  cpu time      0.0090: real time      0.0090

 real space projection operators:
  total allocation   :     135931.91 KBytes
  max/ min on nodes  :       6981.14       4325.40

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.6473: real time      8.7241


--------------------------------------- Iteration    650(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.6840: real time      2.7039
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8079: real time      2.8287

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.7881182E-01  (-0.2509473E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1164330 magnetization 

  free energy =  -0.180058926183E+04  energy without entropy=  -0.180058926177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1256: real time      0.1297
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2617: real time      0.2632
  RMM-DIIS:  cpu time      1.0800: real time      1.0875
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5878: real time      1.6016

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1963838E-02  (-0.2038701E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1167572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6750
  0.6750

  free energy =  -0.180059122567E+04  energy without entropy=  -0.180059122560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.2188: real time      1.2272
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6288: real time      1.6399

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5230992E-03  (-0.5235138E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1169090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5941
  0.5941  0.5941

  free energy =  -0.180059174877E+04  energy without entropy=  -0.180059174870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      0.8662: real time      0.8722
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2245: real time      1.2329

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.4109884E-04  (-0.5478413E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1169090 magnetization 

  free energy =  -0.180059178987E+04  energy without entropy=  -0.180059178980E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5841: real time      0.5873
    FORCOR:  cpu time      0.1044: real time      0.1049
    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  =     -1800.59178987 eV

  energy  without entropy=    -1800.59178980  energy(sigma->0) =    -1800.59178983
 
 d Force =-0.7652106E-01[-0.139E+00,-0.144E-01]  d Energy =-0.7632379E-01-0.197E-03
 d Force =-0.1070134E+01[-0.134E+01,-0.803E+00]  d Ewald  =-0.1070195E+01 0.603E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0870


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.723398    0.979318
  FORCE total and by dimension   16.962292    2.606830
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.591790  see above
  kinetic energy EKIN   =        12.332155
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.259635 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   323.463
 mean temperature <T/S>/<1/S>  :   323.463

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1947: real time      0.2281
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135926.03 KBytes
  max/ min on nodes  :       6981.71       4324.91

    ORTHCH:  cpu time      0.2230: real time      0.2244
     LOOP+:  cpu time      8.5982: real time      8.7082


--------------------------------------- Iteration    651(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7297: real time      2.7499
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8546: real time      2.8757

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.9552608E-01  (-0.3199544E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1180924 magnetization 

  free energy =  -0.180049622269E+04  energy without entropy=  -0.180049622230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0257: real time      1.0330
    ORTHCH:  cpu time      0.0553: real time      0.0556
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4344: real time      1.4450

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1973493E-02  (-0.2078807E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1181801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6018
  0.6018

  free energy =  -0.180049819618E+04  energy without entropy=  -0.180049819578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2305
  RMM-DIIS:  cpu time      1.2543: real time      1.2636
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6646: real time      1.6770

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4897721E-03  (-0.4900406E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1182754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6812
  0.6812  0.6812

  free energy =  -0.180049868595E+04  energy without entropy=  -0.180049868556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      0.8811: real time      0.8875
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2390: real time      1.2478

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2818504E-04  (-0.5689366E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1182754 magnetization 

  free energy =  -0.180049871414E+04  energy without entropy=  -0.180049871375E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6291: real time      0.6326
    FORCOR:  cpu time      0.1006: real time      0.1009
    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  =     -1800.49871414 eV

  energy  without entropy=    -1800.49871375  energy(sigma->0) =    -1800.49871394
 
 d Force =-0.9331687E-01[-0.155E+00,-0.318E-01]  d Energy =-0.9307573E-01-0.241E-03
 d Force =-0.1056808E+01[-0.132E+01,-0.791E+00]  d Ewald  =-0.1056870E+01 0.627E-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     2.624379    0.982553
  FORCE total and by dimension   17.018309    2.487948
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.498714  see above
  kinetic energy EKIN   =        12.238949
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.259765 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1899: real time      0.2005
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135915.15 KBytes
  max/ min on nodes  :       6982.12       4324.34

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.5815: real time      8.6550


--------------------------------------- Iteration    652(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7337: real time      2.7542
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8576: real time      2.8790

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1099014E+00  (-0.3445960E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1197159 magnetization 

  free energy =  -0.180038878451E+04  energy without entropy=  -0.180038878252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1001: real time      0.1007
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      1.0212: real time      1.0283
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4708: real time      1.4807

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1962103E-02  (-0.2093459E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1197911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5948
  0.5948

  free energy =  -0.180039074661E+04  energy without entropy=  -0.180039074455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.3056: real time      1.3154
    ORTHCH:  cpu time      0.0555: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0487: real time      0.0494
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7124: real time      1.7271

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4626377E-03  (-0.4568520E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1197171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  0.7772  0.7772

  free energy =  -0.180039120925E+04  energy without entropy=  -0.180039120722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.8889: real time      0.8955
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2449: real time      1.2538

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.2506829E-04  (-0.5977054E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1197171 magnetization 

  free energy =  -0.180039123432E+04  energy without entropy=  -0.180039123233E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0530: real time      0.0532
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5845: real time      0.5880
    FORCOR:  cpu time      0.0997: real time      0.1034
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.39123432 eV

  energy  without entropy=    -1800.39123233  energy(sigma->0) =    -1800.39123332
 
 d Force =-0.1076451E+00[-0.168E+00,-0.471E-01]  d Energy =-0.1074798E+00-0.165E-03
 d Force =-0.1020047E+01[-0.129E+01,-0.755E+00]  d Ewald  =-0.1020114E+01 0.668E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.817329    0.988907
  FORCE total and by dimension   17.128366    2.375952
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.391234  see above
  kinetic energy EKIN   =        12.131482
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.259752 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1834: real time      0.2296
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135924.09 KBytes
  max/ min on nodes  :       6984.80       4322.45

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.6238: real time      8.7389


--------------------------------------- Iteration    653(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.7580: real time      2.7778
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8842: real time      2.9049

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1204777E+00  (-0.3056782E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1211091 magnetization 

  free energy =  -0.180027073158E+04  energy without entropy=  -0.180027072316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0618
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.0789: real time      1.0866
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4874: real time      1.4997

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1921428E-02  (-0.2035894E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1212901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5759
  0.5759

  free energy =  -0.180027265301E+04  energy without entropy=  -0.180027264417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      1.2169: real time      1.2265
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0534: real time      0.0537
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6290: real time      1.6415

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4719967E-03  (-0.4663962E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1214677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7526
  0.7526  0.7526

  free energy =  -0.180027312501E+04  energy without entropy=  -0.180027311628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      0.9028: real time      0.9099
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2580: real time      1.2674

 eigenvalue-minimisations  :  1249
 total energy-change (2. order) :-0.2608779E-04  (-0.5921962E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1214677 magnetization 

  free energy =  -0.180027315109E+04  energy without entropy=  -0.180027314257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0513
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5846: real time      0.5880
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.27315109 eV

  energy  without entropy=    -1800.27314257  energy(sigma->0) =    -1800.27314683
 
 d Force =-0.1182858E+00[-0.178E+00,-0.590E-01]  d Energy =-0.1180832E+00-0.203E-03
 d Force =-0.9602703E+00[-0.122E+01,-0.697E+00]  d Ewald  =-0.9603358E+00 0.654E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0801


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.014231    0.997755
  FORCE total and by dimension   17.281623    2.410994
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.273151  see above
  kinetic energy EKIN   =        12.013426
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.259725 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1884: real time      0.1990
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135935.71 KBytes
  max/ min on nodes  :       6986.26       4321.59

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.6064: real time      8.6818


--------------------------------------- Iteration    654(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.7563: real time      2.7760
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8820: real time      2.9026

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.1268903E+00  (-0.2694877E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1232064 magnetization 

  free energy =  -0.180014623467E+04  energy without entropy=  -0.180014620464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0278: real time      1.0348
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4383: real time      1.4479

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1971942E-02  (-0.2063503E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1232243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6105
  0.6105

  free energy =  -0.180014820661E+04  energy without entropy=  -0.180014817634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.2213: real time      1.2301
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6303: real time      1.6418

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5600185E-03  (-0.5563613E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1232260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6898
  0.6898  0.6898

  free energy =  -0.180014876663E+04  energy without entropy=  -0.180014873661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0615
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      0.8774: real time      0.8841
    ORTHCH:  cpu time      0.0555: real time      0.0558
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2339: real time      1.2437

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.3301072E-04  (-0.5635270E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1232260 magnetization 

  free energy =  -0.180014879964E+04  energy without entropy=  -0.180014876982E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5818: real time      0.5855
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.14879964 eV

  energy  without entropy=    -1800.14876982  energy(sigma->0) =    -1800.14878473
 
 d Force =-0.1245436E+00[-0.183E+00,-0.665E-01]  d Energy =-0.1243514E+00-0.192E-03
 d Force =-0.8791423E+00[-0.114E+01,-0.617E+00]  d Ewald  =-0.8792000E+00 0.578E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: 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     3.196882    1.008394
  FORCE total and by dimension   17.465901    2.546836
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.148800  see above
  kinetic energy EKIN   =        11.889145
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.259654 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1882: real time      0.2015
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135932.59 KBytes
  max/ min on nodes  :       6987.56       4322.12

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.5258: real time      8.6024


--------------------------------------- Iteration    655(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.8061: real time      2.8256
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0802: real time      0.0808
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9595: real time      2.9802

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1281286E+00  (-0.3551160E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1254848 magnetization 

  free energy =  -0.180002063806E+04  energy without entropy=  -0.180002055230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0616: real time      0.0621
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2473: real time      0.2489
  RMM-DIIS:  cpu time      1.0232: real time      1.0301
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4539: real time      1.4635

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1867523E-02  (-0.1957751E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1254416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7088
  0.7088

  free energy =  -0.180002250558E+04  energy without entropy=  -0.180002241660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2342: real time      0.2377
  RMM-DIIS:  cpu time      1.2174: real time      1.2257
    ORTHCH:  cpu time      0.0568: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6331: real time      1.6463

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4761094E-03  (-0.4713310E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1253762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  0.7077  0.7077

  free energy =  -0.180002298169E+04  energy without entropy=  -0.180002289412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2361: real time      0.2375
  RMM-DIIS:  cpu time      0.8653: real time      0.8712
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2299: real time      1.2381

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.3560592E-04  (-0.5399309E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1253762 magnetization 

  free energy =  -0.180002301730E+04  energy without entropy=  -0.180002293067E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6228: real time      0.6264
    FORCOR:  cpu time      0.1011: 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  =     -1800.02301730 eV

  energy  without entropy=    -1800.02293067  energy(sigma->0) =    -1800.02297398
 
 d Force =-0.1260194E+00[-0.183E+00,-0.695E-01]  d Energy =-0.1257823E+00-0.237E-03
 d Force =-0.7802940E+00[-0.104E+01,-0.518E+00]  d Ewald  =-0.7803452E+00 0.512E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0747: 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     3.349774    1.020165
  FORCE total and by dimension   17.669770    2.655969
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.023017  see above
  kinetic energy EKIN   =        11.763402
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.259616 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1893: real time      0.1993
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135934.56 KBytes
  max/ min on nodes  :       6989.62       4319.80

    ORTHCH:  cpu time      0.2234: real time      0.2246
     LOOP+:  cpu time      8.6561: real time      8.7296


--------------------------------------- Iteration    656(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1069: real time      0.1076
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8670: real time      2.8867
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0378: real time      3.0585

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1245639E+00  (-0.2681921E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1276886 magnetization 

  free energy =  -0.179989841776E+04  energy without entropy=  -0.179989821072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2321: real time      0.2337
  RMM-DIIS:  cpu time      1.0243: real time      1.0310
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4384: real time      1.4478

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1727387E-02  (-0.1808734E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1275362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7392
  0.7392

  free energy =  -0.179990014515E+04  energy without entropy=  -0.179989993496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.2115: real time      1.2201
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6222: real time      1.6333

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4151026E-03  (-0.4078770E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1272883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6619
  0.6619  0.6619

  free energy =  -0.179990056025E+04  energy without entropy=  -0.179990035232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      0.8534: real time      0.8591
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2111: real time      1.2192

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3733841E-04  (-0.4978851E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1272883 magnetization 

  free energy =  -0.179990059759E+04  energy without entropy=  -0.179990039086E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5820: real time      0.5853
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0492: real time      0.0536
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.90059759 eV

  energy  without entropy=    -1799.90039086  energy(sigma->0) =    -1799.90049423
 
 d Force =-0.1226240E+00[-0.178E+00,-0.672E-01]  d Energy =-0.1224197E+00-0.204E-03
 d Force =-0.6687574E+00[-0.931E+00,-0.407E+00]  d Ewald  =-0.6688040E+00 0.466E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.465494    1.032627
  FORCE total and by dimension   17.885629    2.736831
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.900598  see above
  kinetic energy EKIN   =        11.641050
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.259547 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1843: real time      0.2223
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135935.00 KBytes
  max/ min on nodes  :       6991.61       4319.06

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      8.6443: real time      8.7459


--------------------------------------- Iteration    657(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7478: real time      2.7689
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8724: real time      2.8946

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1163712E+00  (-0.2111516E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1289787 magnetization 

  free energy =  -0.179978418902E+04  energy without entropy=  -0.179978377255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0964: real time      0.1007
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      1.0208: real time      1.0280
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4653: real time      1.4789

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1620731E-02  (-0.1688949E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1292439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6343
  0.6343

  free energy =  -0.179978580975E+04  energy without entropy=  -0.179978538786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2305: real time      0.2323
  RMM-DIIS:  cpu time      1.2180: real time      1.2264
    ORTHCH:  cpu time      0.0567: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6301: real time      1.6417

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4159025E-03  (-0.4154500E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1293258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6066
  0.6066  0.6066

  free energy =  -0.179978622565E+04  energy without entropy=  -0.179978580698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      0.8309: real time      0.8369
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1897: real time      1.1978

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.2916346E-04  (-0.4509389E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1293258 magnetization 

  free energy =  -0.179978625482E+04  energy without entropy=  -0.179978583766E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5819: real time      0.5852
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.78625482 eV

  energy  without entropy=    -1799.78583766  energy(sigma->0) =    -1799.78604624
 
 d Force =-0.1145784E+00[-0.169E+00,-0.605E-01]  d Energy =-0.1143428E+00-0.236E-03
 d Force =-0.5510274E+00[-0.814E+00,-0.288E+00]  d Ewald  =-0.5510719E+00 0.445E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: 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     3.533529    1.044910
  FORCE total and by dimension   18.098368    2.783653
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.786255  see above
  kinetic energy EKIN   =        11.526722
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.259533 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1893: real time      0.2016
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135934.16 KBytes
  max/ min on nodes  :       6994.50       4321.23

    ORTHCH:  cpu time      0.2253: real time      0.2266
     LOOP+:  cpu time      8.5006: real time      8.5818


--------------------------------------- Iteration    658(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7445: real time      2.7639
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8690: real time      2.8893

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1040047E+00  (-0.2535097E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1310147 magnetization 

  free energy =  -0.179968222098E+04  energy without entropy=  -0.179968150379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0616
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.0282: real time      1.0351
    ORTHCH:  cpu time      0.0951: real time      0.0954
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0558: real time      0.0560
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4854: real time      1.4960

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1668837E-02  (-0.1770385E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1312572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5975
  0.5975

  free energy =  -0.179968388982E+04  energy without entropy=  -0.179968316302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2459: real time      0.2476
  RMM-DIIS:  cpu time      1.2141: real time      1.2227
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6398: real time      1.6512

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4328359E-03  (-0.4350125E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1312004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7222
  0.7222  0.7222

  free energy =  -0.179968432265E+04  energy without entropy=  -0.179968360025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.9097: real time      0.9158
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2686: real time      1.2770

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.1752553E-04  (-0.4931713E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1312004 magnetization 

  free energy =  -0.179968434018E+04  energy without entropy=  -0.179968361867E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5856: real time      0.5889
    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  =     -1799.68434018 eV

  energy  without entropy=    -1799.68361867  energy(sigma->0) =    -1799.68397942
 
 d Force =-0.1021864E+00[-0.155E+00,-0.492E-01]  d Energy =-0.1019146E+00-0.272E-03
 d Force =-0.4346100E+00[-0.701E+00,-0.168E+00]  d Ewald  =-0.4346397E+00 0.297E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0782: 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     3.551363    1.056599
  FORCE total and by dimension   18.300832    2.796925
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0367

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.684340  see above
  kinetic energy EKIN   =        11.424745
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.259595 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1845: real time      0.2109
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135935.30 KBytes
  max/ min on nodes  :       6995.28       4320.60

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      8.6018: real time      8.7255


--------------------------------------- Iteration    659(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7433: real time      2.7628
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8680: real time      2.8883

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.8798193E-01  (-0.2948806E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1329476 magnetization 

  free energy =  -0.179959634072E+04  energy without entropy=  -0.179959525146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0872: real time      0.0878
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0510: real time      1.0589
    ORTHCH:  cpu time      0.0923: real time      0.0932
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0625: real time      0.0632
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5364: real time      1.5480

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1674356E-02  (-0.1783235E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1332520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6022
  0.6022

  free energy =  -0.179959801508E+04  energy without entropy=  -0.179959689556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2480: real time      0.2516
  RMM-DIIS:  cpu time      1.2204: real time      1.2289
    ORTHCH:  cpu time      0.1041: real time      0.1046
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6967: real time      1.7101

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4059655E-03  (-0.4084639E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1333129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7586
  0.7586  0.7586

  free energy =  -0.179959842104E+04  energy without entropy=  -0.179959731463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      0.8637: real time      0.8696
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2196: real time      1.2277

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.1630456E-04  (-0.5001327E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1333129 magnetization 

  free energy =  -0.179959843735E+04  energy without entropy=  -0.179959732871E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5932: real time      0.5964
    FORCOR:  cpu time      0.1225: real time      0.1230
    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  =     -1799.59843735 eV

  energy  without entropy=    -1799.59732871  energy(sigma->0) =    -1799.59788303
 
 d Force =-0.8616041E-01[-0.138E+00,-0.340E-01]  d Energy =-0.8590283E-01-0.258E-03
 d Force =-0.3278278E+00[-0.598E+00,-0.573E-01]  d Ewald  =-0.3278561E+00 0.283E-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     3.515577    1.066748
  FORCE total and by dimension   18.476619    2.862264
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.598437  see above
  kinetic energy EKIN   =        11.338733
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.259704 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1906: real time      0.2003
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135925.00 KBytes
  max/ min on nodes  :       6992.78       4319.51

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.6953: real time      8.7687


--------------------------------------- Iteration    660(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8382: real time      2.8589
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9609: real time      2.9824

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.6934959E-01  (-0.2535935E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1349882 magnetization 

  free energy =  -0.179952907145E+04  energy without entropy=  -0.179952755152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0620
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0234: real time      1.0306
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0521
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4401: real time      1.4508

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1606235E-02  (-0.1706444E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1349503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6035
  0.6035

  free energy =  -0.179953067769E+04  energy without entropy=  -0.179952916632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2292: real time      0.2311
  RMM-DIIS:  cpu time      1.2299: real time      1.2390
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0858: real time      0.0862
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6747: real time      1.6870

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4269624E-03  (-0.4305956E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1348736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6950
  0.6950  0.6950

  free energy =  -0.179953110465E+04  energy without entropy=  -0.179952959033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2845: real time      0.2861
  RMM-DIIS:  cpu time      0.8422: real time      0.8477
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2559: real time      1.2639

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.1531212E-04  (-0.4545204E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1348736 magnetization 

  free energy =  -0.179953111996E+04  energy without entropy=  -0.179952960722E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5822: real time      0.5853
    FORCOR:  cpu time      0.1041: real time      0.1045
    FORHAR:  cpu time      0.0498: 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  =     -1799.53111996 eV

  energy  without entropy=    -1799.52960722  energy(sigma->0) =    -1799.53036359
 
 d Force =-0.6754535E-01[-0.119E+00,-0.159E-01]  d Energy =-0.6731739E-01-0.228E-03
 d Force =-0.2391702E+00[-0.516E+00, 0.373E-01]  d Ewald  =-0.2391741E+00 0.388E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.427457    1.074936
  FORCE total and by dimension   18.618435    3.103543
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.531120  see above
  kinetic energy EKIN   =        11.271262
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.259858 eV

  maximum distance moved by ions :      0.18E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   303.343
 mean temperature <T/S>/<1/S>  :   303.343

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1931: real time      0.2347
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135920.70 KBytes
  max/ min on nodes  :       6993.66       4320.32

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      8.6779: real time      8.7831


--------------------------------------- Iteration    661(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.6949: real time      2.7144
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8189: real time      2.8394

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.4937153E-01  (-0.3146294E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1356960 magnetization 

  free energy =  -0.179948173312E+04  energy without entropy=  -0.179947986918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0134: real time      0.0134
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.0186: real time      1.0257
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4304: real time      1.4401

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1688356E-02  (-0.1797138E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1364926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6562
  0.6562

  free energy =  -0.179948342148E+04  energy without entropy=  -0.179948143993E+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      0.2292: real time      0.2310
  RMM-DIIS:  cpu time      1.2132: real time      1.2217
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6239: real time      1.6353

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4111544E-03  (-0.4097319E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1365378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6928
  0.6928  0.6928

  free energy =  -0.179948383263E+04  energy without entropy=  -0.179948191744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0614
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      0.8469: real time      0.8529
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2050: real time      1.2145

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.2414639E-04  (-0.4778363E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1365378 magnetization 

  free energy =  -0.179948385678E+04  energy without entropy=  -0.179948190065E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5850: real time      0.5883
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0618: real time      0.0621
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.48385678 eV

  energy  without entropy=    -1799.48190065  energy(sigma->0) =    -1799.48287872
 
 d Force =-0.4760131E-01[-0.990E-01, 0.380E-02]  d Energy =-0.4726318E-01-0.338E-03
 d Force =-0.1771793E+00[-0.461E+00, 0.107E+00]  d Ewald  =-0.1771557E+00-0.235E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0941: real time      0.0954


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.321422    1.080815
  FORCE total and by dimension   18.720269    3.296613
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.483857  see above
  kinetic energy EKIN   =        11.223652
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.260204 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.998
    WAVPRE:  cpu time      0.1892: real time      0.2003
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135909.78 KBytes
  max/ min on nodes  :       6993.49       4320.27

    ORTHCH:  cpu time      0.2371: real time      0.2385
     LOOP+:  cpu time      8.4657: real time      8.5390


--------------------------------------- Iteration    662(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8442: real time      2.8652
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9676: real time      2.9895

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.2949999E-01  (-0.2090829E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1375306 magnetization 

  free energy =  -0.179945433264E+04  energy without entropy=  -0.179945201543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.0230: real time      1.0302
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4375: real time      1.4474

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1542283E-02  (-0.1657361E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1374573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6957
  0.6957

  free energy =  -0.179945587492E+04  energy without entropy=  -0.179945368489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.2153: real time      1.2237
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6252: real time      1.6363

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4121759E-03  (-0.4142184E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1377404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6474
  0.6474  0.6474

  free energy =  -0.179945628710E+04  energy without entropy=  -0.179945400223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.8367: real time      0.8432
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1954: real time      1.2043

 eigenvalue-minimisations  :  1157
 total energy-change (2. order) :-0.2149197E-04  (-0.4276698E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1377404 magnetization 

  free energy =  -0.179945630859E+04  energy without entropy=  -0.179945407285E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.5832: real time      0.5866
    FORCOR:  cpu time      0.1288: real time      0.1292
    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  =     -1799.45630859 eV

  energy  without entropy=    -1799.45407285  energy(sigma->0) =    -1799.45519072
 
 d Force =-0.2789371E-01[-0.797E-01, 0.239E-01]  d Energy =-0.2754819E-01-0.346E-03
 d Force =-0.1494989E+00[-0.443E+00, 0.144E+00]  d Ewald  =-0.1494504E+00-0.486E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1316: real time      0.1484


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.453705    1.084190
  FORCE total and by dimension   18.778728    3.428136
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.456309  see above
  kinetic energy EKIN   =        11.195664
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.260645 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.996
    WAVPRE:  cpu time      0.2257: real time      0.2552
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135914.07 KBytes
  max/ min on nodes  :       6997.31       4321.73

    ORTHCH:  cpu time      0.2219: real time      0.2232
     LOOP+:  cpu time      8.6885: real time      8.7966


--------------------------------------- Iteration    663(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8515: real time      2.8720
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9758: real time      2.9971

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1173978E-01  (-0.2576547E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1377202 magnetization 

  free energy =  -0.179944454732E+04  energy without entropy=  -0.179944207914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.0215: real time      1.0286
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4341: real time      1.4438

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1591152E-02  (-0.1700349E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1389615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6833
  0.6833

  free energy =  -0.179944613848E+04  energy without entropy=  -0.179944348032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2326
  RMM-DIIS:  cpu time      1.2153: real time      1.2240
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6252: real time      1.6388

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3897344E-03  (-0.3949740E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1387834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6274
  0.6274  0.6274

  free energy =  -0.179944652821E+04  energy without entropy=  -0.179944401753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.3410: real time      0.3427
  RMM-DIIS:  cpu time      2.1218: real time      2.1306
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      2.5913: real time      2.6026

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2465116E-04  (-0.4470270E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1387834 magnetization 

  free energy =  -0.179944655286E+04  energy without entropy=  -0.179944396695E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0491: real time      0.0493
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5847: real time      0.5881
    FORCOR:  cpu time      0.1007: real time      0.1012
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.44655286 eV

  energy  without entropy=    -1799.44396695  energy(sigma->0) =    -1799.44525991
 
 d Force =-0.1012341E-01[-0.627E-01, 0.425E-01]  d Energy =-0.9755731E-02-0.368E-03
 d Force =-0.1626470E+00[-0.466E+00, 0.141E+00]  d Ewald  =-0.1625708E+00-0.762E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0784: real time      0.0789


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.520075    1.084528
  FORCE total and by dimension   18.784570    3.492880
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.446553  see above
  kinetic energy EKIN   =        11.185350
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.261202 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1880: real time      0.1979
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135918.65 KBytes
  max/ min on nodes  :       7000.51       4322.61

    ORTHCH:  cpu time      0.3041: real time      0.3056
     LOOP+:  cpu time     10.0473: real time     10.1236


--------------------------------------- Iteration    664(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      4.0210: real time      4.0426
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      4.1427: real time      4.1653

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2570774E-02  (-0.2529513E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1390737 magnetization 

  free energy =  -0.179944909898E+04  energy without entropy=  -0.179944639316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0854: real time      0.0896
    SETDIJ:  cpu time      0.0116: real time      0.0118
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      1.0242: real time      1.0313
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4598: real time      1.4732

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1546079E-02  (-0.1687618E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1391250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6600
  0.6600

  free energy =  -0.179945064506E+04  energy without entropy=  -0.179944806514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.2019: real time      1.2104
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6110: real time      1.6220

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.3607328E-03  (-0.3668680E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1395198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6969
  0.6969  0.6969

  free energy =  -0.179945100580E+04  energy without entropy=  -0.179944830897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.8598: real time      0.8656
    ORTHCH:  cpu time      0.0559: real time      0.0561
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2182: real time      1.2263

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.1545335E-04  (-0.4572629E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1395198 magnetization 

  free energy =  -0.179945102125E+04  energy without entropy=  -0.179944839915E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5826: real time      0.5859
    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      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.45102125 eV

  energy  without entropy=    -1799.44839915  energy(sigma->0) =    -1799.44971020
 
 d Force = 0.4072959E-02[-0.498E-01, 0.579E-01]  d Energy = 0.4468388E-02-0.395E-03
 d Force =-0.2209418E+00[-0.536E+00, 0.938E-01]  d Ewald  =-0.2208263E+00-0.116E-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     3.515417    1.082661
  FORCE total and by dimension   18.752247    3.485222
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.451021  see above
  kinetic energy EKIN   =        11.189165
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.261856 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1843: real time      0.2316
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135917.21 KBytes
  max/ min on nodes  :       6999.08       4321.60

    ORTHCH:  cpu time      0.2262: real time      0.2275
     LOOP+:  cpu time      9.7702: real time      9.9041


--------------------------------------- Iteration    665(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7815: real time      2.8022
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9063: real time      2.9280

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1177231E-01  (-0.2253004E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1388105 magnetization 

  free energy =  -0.179946277811E+04  energy without entropy=  -0.179946014091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2450: real time      0.2466
  RMM-DIIS:  cpu time      1.0556: real time      1.0630
    ORTHCH:  cpu time      0.0575: real time      0.0581
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4834: real time      1.4937

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1616996E-02  (-0.1790541E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1403992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6523
  0.6523

  free energy =  -0.179946439510E+04  energy without entropy=  -0.179946153067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.2127: real time      1.2218
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6221: real time      1.6339

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3884394E-03  (-0.3937138E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1402807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6830
  0.6830  0.6830

  free energy =  -0.179946478354E+04  energy without entropy=  -0.179946210429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2278: real time      0.2292
  RMM-DIIS:  cpu time      0.8469: real time      0.8533
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2038: real time      1.2124

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.1461877E-04  (-0.4750915E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1402807 magnetization 

  free energy =  -0.179946479816E+04  energy without entropy=  -0.179946199523E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5826: real time      0.5861
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0498: real time      0.0522
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.46479816 eV

  energy  without entropy=    -1799.46199523  energy(sigma->0) =    -1799.46339669
 
 d Force = 0.1338942E-01[-0.420E-01, 0.688E-01]  d Energy = 0.1377691E-01-0.387E-03
 d Force =-0.3264805E+00[-0.653E+00,-0.318E-03]  d Ewald  =-0.3263398E+00-0.141E-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     3.443880    1.078698
  FORCE total and by dimension   18.683595    3.409111
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.464798  see above
  kinetic energy EKIN   =        11.202246
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.262552 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1841: real time      0.2255
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135919.75 KBytes
  max/ min on nodes  :       7002.47       4321.28

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.5496: real time      8.6561


--------------------------------------- Iteration    666(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      3.0960: real time      3.1240
       DOS:  cpu time      0.0214: real time      0.0215
    CHARGE:  cpu time      0.5368: real time      0.5383
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.7263: real time      3.7563

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1494642E-01  (-0.2697448E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1404664 magnetization 

  free energy =  -0.179947972996E+04  energy without entropy=  -0.179947694038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0909: real time      0.0915
    SETDIJ:  cpu time      0.0342: real time      0.0343
    EDDIAG:  cpu time      0.9825: real time      0.9862
  RMM-DIIS:  cpu time      1.0237: real time      1.0309
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.2414: real time      2.2535

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1778126E-02  (-0.1936073E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1396162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6455
  0.6455

  free energy =  -0.179948150809E+04  energy without entropy=  -0.179947919293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2269: real time      0.2284
  RMM-DIIS:  cpu time      1.2078: real time      1.2165
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6150: real time      1.6263

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4020043E-03  (-0.4134740E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1406062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5631
  0.5631  0.5631

  free energy =  -0.179948191009E+04  energy without entropy=  -0.179947927872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2280: real time      0.2296
  RMM-DIIS:  cpu time      0.9033: real time      0.9097
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2600: real time      1.2688

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.2663167E-04  (-0.4966135E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1406062 magnetization 

  free energy =  -0.179948193672E+04  energy without entropy=  -0.179947941467E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5829: real time      0.5862
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0498: 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  =     -1799.48193672 eV

  energy  without entropy=    -1799.47941467  energy(sigma->0) =    -1799.48067569
 
 d Force = 0.1671209E-01[-0.407E-01, 0.741E-01]  d Energy = 0.1713856E-01-0.426E-03
 d Force =-0.4776377E+00[-0.815E+00,-0.141E+00]  d Ewald  =-0.4774702E+00-0.167E-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     3.307531    1.073869
  FORCE total and by dimension   18.599949    3.266795
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.481937  see above
  kinetic energy EKIN   =        11.218645
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.263292 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.988
    WAVPRE:  cpu time      0.1889: real time      0.2005
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135919.91 KBytes
  max/ min on nodes  :       7002.84       4321.94

    ORTHCH:  cpu time      0.2309: real time      0.2325
     LOOP+:  cpu time     10.1898: real time     10.2770


--------------------------------------- Iteration    667(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8144: real time      2.8348
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9411: real time      2.9624

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1176984E-01  (-0.2655832E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1387683 magnetization 

  free energy =  -0.179949367993E+04  energy without entropy=  -0.179949147048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0610
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      1.0249: real time      1.0318
    ORTHCH:  cpu time      0.0593: real time      0.0596
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4373: real time      1.4468

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1847584E-02  (-0.2069548E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1413261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6674
  0.6674

  free energy =  -0.179949552752E+04  energy without entropy=  -0.179949284926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0612
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.2126: real time      1.2212
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6222: real time      1.6339

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4507657E-03  (-0.4678572E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1409082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5918
  0.5918  0.5918

  free energy =  -0.179949597828E+04  energy without entropy=  -0.179949362361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.8595: real time      0.8654
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2174: real time      1.2256

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.2136161E-04  (-0.5226499E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1409082 magnetization 

  free energy =  -0.179949599964E+04  energy without entropy=  -0.179949352576E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5815: real time      0.5849
    FORCOR:  cpu time      0.1006: real time      0.1011
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.49599964 eV

  energy  without entropy=    -1799.49352576  energy(sigma->0) =    -1799.49476270
 
 d Force = 0.1362456E-01[-0.457E-01, 0.729E-01]  d Energy = 0.1406292E-01-0.438E-03
 d Force =-0.6697799E+00[-0.102E+01,-0.323E+00]  d Ewald  =-0.6695955E+00-0.184E-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     3.121933    1.068993
  FORCE total and by dimension   18.515510    3.070083
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.496000  see above
  kinetic energy EKIN   =        11.231990
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.264010 eV

  maximum distance moved by ions :      0.19E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1834: real time      0.2301
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135920.32 KBytes
  max/ min on nodes  :       7000.84       4322.01

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      8.5527: real time      8.6595


--------------------------------------- Iteration    668(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0107: real time      0.0107
     EDDAV:  cpu time      2.7369: real time      2.7566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.8589: real time      2.8794

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2721152E-02  (-0.2673183E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1411114 magnetization 

  free energy =  -0.179949869943E+04  energy without entropy=  -0.179949641448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0613
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2935: real time      0.2951
  RMM-DIIS:  cpu time      1.0352: real time      1.0421
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5102: real time      1.5206

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1891463E-02  (-0.2203781E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1401134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6955
  0.6955

  free energy =  -0.179950059090E+04  energy without entropy=  -0.179949880144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      1.2670: real time      1.2758
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6751: real time      1.6864

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.4699818E-03  (-0.4918846E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1409971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6248
  0.6248  0.6248

  free energy =  -0.179950106088E+04  energy without entropy=  -0.179949898358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      0.8905: real time      0.8967
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2489: real time      1.2574

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.1667594E-04  (-0.5653373E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1409971 magnetization 

  free energy =  -0.179950107755E+04  energy without entropy=  -0.179949907940E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5841: real time      0.5875
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0506: real time      0.0667
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.50107755 eV

  energy  without entropy=    -1799.49907940  energy(sigma->0) =    -1799.50007848
 
 d Force = 0.4657100E-02[-0.564E-01, 0.657E-01]  d Energy = 0.5077910E-02-0.421E-03
 d Force =-0.8938183E+00[-0.125E+01,-0.540E+00]  d Ewald  =-0.8936393E+00-0.179E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.206757    1.065513
  FORCE total and by dimension   18.455226    2.825979
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.501078  see above
  kinetic energy EKIN   =        11.236453
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.264624 eV

  maximum distance moved by ions :      0.18E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.990
    WAVPRE:  cpu time      0.1852: real time      0.2216
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135927.45 KBytes
  max/ min on nodes  :       6999.15       4321.98

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6318: real time      8.7654


--------------------------------------- Iteration    669(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0125: real time      0.0126
     EDDAV:  cpu time      2.9203: real time      2.9422
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0805: real time      0.0809
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.0774: real time      3.1004

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.1069357E-01  (-0.2885381E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1399276 magnetization 

  free energy =  -0.179949036731E+04  energy without entropy=  -0.179948880729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0657: real time      0.0663
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2310: real time      0.2333
  RMM-DIIS:  cpu time      1.0322: real time      1.0407
    ORTHCH:  cpu time      0.0575: real time      0.0580
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4499: real time      1.4621

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1803801E-02  (-0.2119369E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1416738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7044
  0.7044

  free energy =  -0.179949217111E+04  energy without entropy=  -0.179949031072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2583: real time      0.2601
  RMM-DIIS:  cpu time      1.2057: real time      1.2148
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6460: real time      1.6581

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.4156348E-03  (-0.4351556E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1414946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6892
  0.6892  0.6892

  free energy =  -0.179949258674E+04  energy without entropy=  -0.179949089535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2267: real time      0.2281
  RMM-DIIS:  cpu time      0.8787: real time      0.8854
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2337: real time      1.2427

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.8882700E-05  (-0.5397474E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1414946 magnetization 

  free energy =  -0.179949259563E+04  energy without entropy=  -0.179949085580E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5827: real time      0.5865
    FORCOR:  cpu time      0.1025: real time      0.1029
    FORHAR:  cpu time      0.0503: 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  =     -1799.49259563 eV

  energy  without entropy=    -1799.49085580  energy(sigma->0) =    -1799.49172571
 
 d Force =-0.8906858E-02[-0.712E-01, 0.534E-01]  d Energy =-0.8481927E-02-0.425E-03
 d Force =-0.1138066E+01[-0.150E+01,-0.780E+00]  d Ewald  =-0.1137906E+01-0.160E-03


--------------------------------------------------------------------------------------------------------


    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     3.255971    1.064232
  FORCE total and by dimension   18.433036    2.676807
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.492596  see above
  kinetic energy EKIN   =        11.227474
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.265122 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1905: real time      0.2009
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135933.53 KBytes
  max/ min on nodes  :       7000.28       4321.65

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      8.7507: real time      8.8277


--------------------------------------- Iteration    670(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7863: real time      2.8072
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.9101: real time      2.9319

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.2692266E-01  (-0.2167252E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1425041 magnetization 

  free energy =  -0.179946566409E+04  energy without entropy=  -0.179946423070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2308: real time      0.2328
  RMM-DIIS:  cpu time      1.0289: real time      1.0363
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4422: real time      1.4526

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1745179E-02  (-0.2091534E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1411913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6832
  0.6832

  free energy =  -0.179946740927E+04  energy without entropy=  -0.179946631194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.2990: real time      1.3091
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.7059: real time      1.7186

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4300067E-03  (-0.4621632E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1413718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6881
  0.6881  0.6881

  free energy =  -0.179946783927E+04  energy without entropy=  -0.179946660404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2288: real time      0.2305
  RMM-DIIS:  cpu time      0.8688: real time      0.8750
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2243: real time      1.2330

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) : 0.2948589E-05  (-0.5182643E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1413718 magnetization 

  free energy =  -0.179946783632E+04  energy without entropy=  -0.179946660199E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5859: real time      0.5893
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0505: real time      0.0507
    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  =     -1799.46783632 eV

  energy  without entropy=    -1799.46660199  energy(sigma->0) =    -1799.46721916
 
 d Force =-0.2510932E-01[-0.882E-01, 0.380E-01]  d Energy =-0.2475930E-01-0.350E-03
 d Force =-0.1387598E+01[-0.175E+01,-0.103E+01]  d Ewald  =-0.1387467E+01-0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0834


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.261129    1.066332
  FORCE total and by dimension   18.469418    2.673551
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.467836  see above
  kinetic energy EKIN   =        11.202450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.265387 eV

  maximum distance moved by ions :      0.17E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   290.080
 mean temperature <T/S>/<1/S>  :   290.080

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.997
    WAVPRE:  cpu time      0.1941: real time      0.2352
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135935.42 KBytes
  max/ min on nodes  :       7001.15       4319.20

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.6309: real time      8.7486


--------------------------------------- Iteration    671(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8220: real time      2.8430
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9480: real time      2.9698

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.4317432E-01  (-0.2750860E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1410725 magnetization 

  free energy =  -0.179942466495E+04  energy without entropy=  -0.179942387178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0803
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.0223: real time      1.0298
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4481: real time      1.4614

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1753446E-02  (-0.2124822E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1421628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7017
  0.7017

  free energy =  -0.179942641840E+04  energy without entropy=  -0.179942543436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.2022: real time      1.2110
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6128: real time      1.6246

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4267656E-03  (-0.4455637E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1421261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  0.8005  0.8005

  free energy =  -0.179942684516E+04  energy without entropy=  -0.179942592609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0613
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      0.9499: real time      0.9562
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3086: real time      1.3179

 eigenvalue-minimisations  :  1282
 total energy-change (2. order) : 0.6475115E-05  (-0.5754149E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1421261 magnetization 

  free energy =  -0.179942683869E+04  energy without entropy=  -0.179942592882E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5840: real time      0.5875
    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  =     -1799.42683869 eV

  energy  without entropy=    -1799.42592882  energy(sigma->0) =    -1799.42638375
 
 d Force =-0.4133628E-01[-0.104E+00, 0.217E-01]  d Energy =-0.4099764E-01-0.339E-03
 d Force =-0.1626661E+01[-0.198E+01,-0.127E+01]  d Ewald  =-0.1626573E+01-0.882E-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     3.223977    1.071606
  FORCE total and by dimension   18.560758    2.686196
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.426839  see above
  kinetic energy EKIN   =        11.161353
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.265486 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.001
    WAVPRE:  cpu time      0.1900: real time      0.1999
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135931.08 KBytes
  max/ min on nodes  :       6999.23       4319.30

    ORTHCH:  cpu time      0.2225: real time      0.2237
     LOOP+:  cpu time      8.6595: real time      8.7354


--------------------------------------- Iteration    672(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8844: real time      2.9054
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0092: real time      3.0310

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.5658930E-01  (-0.2063469E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1436355 magnetization 

  free energy =  -0.179937025586E+04  energy without entropy=  -0.179936959863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.0214: real time      1.0287
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4355: real time      1.4455

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1613401E-02  (-0.1936089E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1422140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6887
  0.6887

  free energy =  -0.179937186927E+04  energy without entropy=  -0.179937137965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0584
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.2047: real time      1.2135
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6155: real time      1.6268

 eigenvalue-minimisations  :  1785
 total energy-change (2. order) :-0.3846325E-03  (-0.4023264E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1418128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  0.7783  0.7783

  free energy =  -0.179937225390E+04  energy without entropy=  -0.179937172468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.9793: real time      0.9858
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3369: real time      1.3458

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) : 0.6533919E-05  (-0.5209390E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1418128 magnetization 

  free energy =  -0.179937224736E+04  energy without entropy=  -0.179937169131E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5845: real time      0.5878
    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  =     -1799.37224736 eV

  energy  without entropy=    -1799.37169131  energy(sigma->0) =    -1799.37196934
 
 d Force =-0.5485597E-01[-0.117E+00, 0.744E-02]  d Energy =-0.5459132E-01-0.265E-03
 d Force =-0.1839682E+01[-0.219E+01,-0.149E+01]  d Ewald  =-0.1839638E+01-0.435E-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     3.442924    1.079358
  FORCE total and by dimension   18.695021    3.009427
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.372247  see above
  kinetic energy EKIN   =        11.106865
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.265382 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.005
    WAVPRE:  cpu time      0.2062: real time      0.2375
    FEWALD:  cpu time      0.0144: real time      0.0144

 real space projection operators:
  total allocation   :     135928.76 KBytes
  max/ min on nodes  :       7001.26       4321.58

    ORTHCH:  cpu time      0.2276: real time      0.2290
     LOOP+:  cpu time      8.7669: real time      8.8605


--------------------------------------- Iteration    673(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8870: real time      2.9077
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0116: real time      3.0330

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.6527500E-01  (-0.1929806E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1423308 magnetization 

  free energy =  -0.179930697889E+04  energy without entropy=  -0.179930668665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0806: real time      0.0812
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.0215: real time      1.0286
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4533: real time      1.4629

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1673378E-02  (-0.1938750E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1427013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6698
  0.6698

  free energy =  -0.179930865227E+04  energy without entropy=  -0.179930829816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2305: real time      0.2349
  RMM-DIIS:  cpu time      1.2611: real time      1.2704
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6732: real time      1.6880

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4419361E-03  (-0.4542223E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1426228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  0.8068  0.8068

  free energy =  -0.179930909421E+04  energy without entropy=  -0.179930875040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0677: real time      0.0694
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.8966: real time      0.9035
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2625: real time      1.2728

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) : 0.7726630E-06  (-0.5425834E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1426228 magnetization 

  free energy =  -0.179930909343E+04  energy without entropy=  -0.179930876328E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5844: real time      0.5881
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.30909343 eV

  energy  without entropy=    -1799.30876328  energy(sigma->0) =    -1799.30892836
 
 d Force =-0.6340123E-01[-0.124E+00,-0.239E-02]  d Energy =-0.6315393E-01-0.247E-03
 d Force =-0.2013773E+01[-0.236E+01,-0.167E+01]  d Ewald  =-0.2013772E+01-0.186E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.981602    1.088623
  FORCE total and by dimension   18.855499    3.423050
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.309093  see above
  kinetic energy EKIN   =        11.043916
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.265177 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.008
    WAVPRE:  cpu time      0.2082: real time      0.2188
    FEWALD:  cpu time      0.0088: real time      0.0088

 real space projection operators:
  total allocation   :     135929.02 KBytes
  max/ min on nodes  :       6998.85       4324.10

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      8.7616: real time      8.8381


--------------------------------------- Iteration    674(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7922: real time      2.8122
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9155: real time      2.9365

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.6732820E-01  (-0.2370666E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1434516 magnetization 

  free energy =  -0.179924176601E+04  energy without entropy=  -0.179924157738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0112
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.0275: real time      1.0345
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4407: real time      1.4504

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1770374E-02  (-0.1950150E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1427446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6727
  0.6727

  free energy =  -0.179924353639E+04  energy without entropy=  -0.179924337741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.2197: real time      1.2284
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6280: real time      1.6395

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4587361E-03  (-0.4629534E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1422845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7545
  0.7545  0.7545

  free energy =  -0.179924399512E+04  energy without entropy=  -0.179924382976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.8762: real time      0.8825
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2326: real time      1.2412

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.1381020E-04  (-0.5503197E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1422845 magnetization 

  free energy =  -0.179924400893E+04  energy without entropy=  -0.179924383333E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5856: real time      0.5887
    FORCOR:  cpu time      0.1013: real time      0.1018
    FORHAR:  cpu time      0.0494: real time      0.0524
    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  =     -1799.24400893 eV

  energy  without entropy=    -1799.24383333  energy(sigma->0) =    -1799.24392113
 
 d Force =-0.6533594E-01[-0.125E+00,-0.603E-02]  d Energy =-0.6508450E-01-0.251E-03
 d Force =-0.2139611E+01[-0.247E+01,-0.181E+01]  d Ewald  =-0.2139638E+01 0.268E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0817


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.424770    1.097745
  FORCE total and by dimension   19.013502    3.755587
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.244009  see above
  kinetic energy EKIN   =        10.979048
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.264961 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.1843: real time      0.2187
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135933.10 KBytes
  max/ min on nodes  :       6999.57       4323.95

    ORTHCH:  cpu time      0.2237: real time      0.2249
     LOOP+:  cpu time      8.5549: real time      8.6595


--------------------------------------- Iteration    675(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0126: real time      0.0127
     EDDAV:  cpu time      2.9100: real time      2.9309
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0352: real time      3.0569

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) : 0.6188317E-01  (-0.2055814E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1431171 magnetization 

  free energy =  -0.179918211195E+04  energy without entropy=  -0.179918202412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0619
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2299: real time      0.2315
  RMM-DIIS:  cpu time      1.0605: real time      1.0680
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4729: real time      1.4839

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1600289E-02  (-0.1704041E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1427227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6267
  0.6267

  free energy =  -0.179918371224E+04  energy without entropy=  -0.179918362050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2284: real time      0.2298
  RMM-DIIS:  cpu time      1.2261: real time      1.2350
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6365: real time      1.6479

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3985072E-03  (-0.4037244E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1424860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6823
  0.6823  0.6823

  free energy =  -0.179918411075E+04  energy without entropy=  -0.179918401926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      0.8310: real time      0.8368
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1876: real time      1.1958

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.1738089E-04  (-0.4528242E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1424860 magnetization 

  free energy =  -0.179918412813E+04  energy without entropy=  -0.179918403707E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5842: real time      0.5879
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.18412813 eV

  energy  without entropy=    -1799.18403707  energy(sigma->0) =    -1799.18408260
 
 d Force =-0.6014132E-01[-0.118E+00,-0.252E-02]  d Energy =-0.5988080E-01-0.261E-03
 d Force =-0.2213276E+01[-0.253E+01,-0.189E+01]  d Ewald  =-0.2213320E+01 0.433E-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     4.732399    1.105069
  FORCE total and by dimension   19.140362    3.984800
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.184128  see above
  kinetic energy EKIN   =        10.919314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.264815 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1908: real time      0.2020
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135937.79 KBytes
  max/ min on nodes  :       7000.75       4326.21

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.6772: real time      8.7510


--------------------------------------- Iteration    676(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.9542: real time      2.9835
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0785: real time      3.1087

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.5043181E-01  (-0.2172964E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1430697 magnetization 

  free energy =  -0.179913367894E+04  energy without entropy=  -0.179913363293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.1538: real time      1.1619
    ORTHCH:  cpu time      0.0552: real time      0.0557
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5627: real time      1.5737

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1649565E-02  (-0.1768575E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1422554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6378
  0.6378

  free energy =  -0.179913532850E+04  energy without entropy=  -0.179913528575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2271: real time      0.2288
  RMM-DIIS:  cpu time      1.2234: real time      1.2332
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6316: real time      1.6442

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4356878E-03  (-0.4412809E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1418315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6933
  0.6933  0.6933

  free energy =  -0.179913576419E+04  energy without entropy=  -0.179913572028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2272: real time      0.2289
  RMM-DIIS:  cpu time      0.8485: real time      0.8550
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2037: real time      1.2128

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.1743802E-04  (-0.4857653E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1418315 magnetization 

  free energy =  -0.179913578163E+04  energy without entropy=  -0.179913573582E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5851: real time      0.5890
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.13578163 eV

  energy  without entropy=    -1799.13573582  energy(sigma->0) =    -1799.13575872
 
 d Force =-0.4862330E-01[-0.105E+00, 0.761E-02]  d Energy =-0.4834650E-01-0.277E-03
 d Force =-0.2236367E+01[-0.255E+01,-0.193E+01]  d Ewald  =-0.2236409E+01 0.412E-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     4.873371    1.108978
  FORCE total and by dimension   19.208055    4.089509
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.135782  see above
  kinetic energy EKIN   =        10.870966
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.264816 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1832: real time      0.2234
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135929.98 KBytes
  max/ min on nodes  :       7000.69       4325.95

    ORTHCH:  cpu time      0.2270: real time      0.2283
     LOOP+:  cpu time      8.8182: real time      8.9320


--------------------------------------- Iteration    677(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7329: real time      2.7533
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8554: real time      2.8768

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.3439652E-01  (-0.2380644E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1418579 magnetization 

  free energy =  -0.179910136767E+04  energy without entropy=  -0.179910134390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2313: real time      0.2330
  RMM-DIIS:  cpu time      1.1004: real time      1.6513
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0033: real time      0.0033
    --------------------------------------------
      LOOP:  cpu time      1.5185: real time      2.0722

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1543311E-02  (-0.1678291E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1415092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6530
  0.6530

  free energy =  -0.179910291099E+04  energy without entropy=  -0.179910288637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2465: real time      0.2500
  RMM-DIIS:  cpu time      1.2184: real time      1.2269
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6476: real time      1.6608

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3898396E-03  (-0.3937212E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1413079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7372
  0.7372  0.7372

  free energy =  -0.179910330082E+04  energy without entropy=  -0.179910327621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.8564: real time      0.8627
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2160: real time      1.2247

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.1642897E-04  (-0.4839159E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1413079 magnetization 

  free energy =  -0.179910331725E+04  energy without entropy=  -0.179910329274E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5846: real time      0.5881
    FORCOR:  cpu time      0.1001: real time      0.1005
    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  =     -1799.10331725 eV

  energy  without entropy=    -1799.10329274  energy(sigma->0) =    -1799.10330500
 
 d Force =-0.3268622E-01[-0.881E-01, 0.227E-01]  d Energy =-0.3246438E-01-0.222E-03
 d Force =-0.2215643E+01[-0.252E+01,-0.191E+01]  d Ewald  =-0.2215665E+01 0.214E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.838974    1.108840
  FORCE total and by dimension   19.205675    4.064092
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.103317  see above
  kinetic energy EKIN   =        10.838387
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.264931 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1893: real time      0.2032
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135936.73 KBytes
  max/ min on nodes  :       6998.45       4326.76

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.5786: real time      9.1997


--------------------------------------- Iteration    678(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7291: real time      2.7503
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8552: real time      2.8772

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1670233E-01  (-0.2199097E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1410973 magnetization 

  free energy =  -0.179908659850E+04  energy without entropy=  -0.179908658450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0865
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.0224: real time      1.0297
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4585: real time      1.4720

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1437677E-02  (-0.1584203E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1404345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6545
  0.6545

  free energy =  -0.179908803618E+04  energy without entropy=  -0.179908802326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0623
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2306: real time      0.2323
  RMM-DIIS:  cpu time      1.2622: real time      1.2711
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6738: real time      1.6866

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3584452E-03  (-0.3634258E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1400264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7525
  0.7525  0.7525

  free energy =  -0.179908839462E+04  energy without entropy=  -0.179908838141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      0.8525: real time      0.8586
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2112: real time      1.2199

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.1080453E-04  (-0.4569430E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1400264 magnetization 

  free energy =  -0.179908840542E+04  energy without entropy=  -0.179908839164E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0589: real time      0.0592
    FORLOC:  cpu time      0.0452: real time      0.0453
    FORNL :  cpu time      0.6182: real time      0.6218
    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  =     -1799.08840542 eV

  energy  without entropy=    -1799.08839164  energy(sigma->0) =    -1799.08839853
 
 d Force =-0.1513511E-01[-0.706E-01, 0.403E-01]  d Energy =-0.1491183E-01-0.223E-03
 d Force =-0.2161164E+01[-0.246E+01,-0.187E+01]  d Ewald  =-0.2161172E+01 0.843E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.636694    1.104524
  FORCE total and by dimension   19.130923    3.913899
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.088405  see above
  kinetic energy EKIN   =        10.823181
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.265225 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1908: real time      0.2036
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135930.88 KBytes
  max/ min on nodes  :       6997.80       4327.44

    ORTHCH:  cpu time      0.2214: real time      0.2228
     LOOP+:  cpu time      8.5893: real time      8.6694


--------------------------------------- Iteration    679(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7667: real time      2.7875
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8913: real time      2.9131

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.7450161E-03  (-0.1435646E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1388475 magnetization 

  free energy =  -0.179908764960E+04  energy without entropy=  -0.179908764105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.0382: real time      1.0456
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4472: real time      1.4575

 eigenvalue-minimisations  :  1522
 total energy-change (2. order) :-0.1598015E-02  (-0.1728351E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1389124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6450
  0.6450

  free energy =  -0.179908924762E+04  energy without entropy=  -0.179908923879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.2866: real time      1.2986
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6955: real time      1.7101

 eigenvalue-minimisations  :  1822
 total energy-change (2. order) :-0.4699899E-03  (-0.4769927E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1388570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7147
  0.7147  0.7147

  free energy =  -0.179908971761E+04  energy without entropy=  -0.179908970878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      0.8625: real time      0.8689
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2216: real time      1.2304

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.1772090E-04  (-0.4577155E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1388570 magnetization 

  free energy =  -0.179908973533E+04  energy without entropy=  -0.179908972657E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5886: real time      0.5922
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.08973533 eV

  energy  without entropy=    -1799.08972657  energy(sigma->0) =    -1799.08973095
 
 d Force = 0.1103857E-02[-0.551E-01, 0.573E-01]  d Energy = 0.1329905E-02-0.226E-03
 d Force =-0.2084782E+01[-0.238E+01,-0.179E+01]  d Ewald  =-0.2084786E+01 0.316E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.289346    1.097037
  FORCE total and by dimension   19.001231    3.653688
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.089735  see above
  kinetic energy EKIN   =        10.824065
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.265670 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1899: real time      0.1997
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135932.98 KBytes
  max/ min on nodes  :       6998.72       4328.20

    ORTHCH:  cpu time      0.2643: real time      0.2657
     LOOP+:  cpu time      8.6425: real time      8.7183


--------------------------------------- Iteration    680(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time      2.7615: real time      2.7822
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8867: real time      2.9083

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1226306E-01  (-0.2603196E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1376197 magnetization 

  free energy =  -0.179910198066E+04  energy without entropy=  -0.179910197432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0861: real time      0.0866
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2293: real time      0.2311
  RMM-DIIS:  cpu time      1.0754: real time      1.0830
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5128: real time      1.5233

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1541766E-02  (-0.1674987E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1372899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6905
  0.6905

  free energy =  -0.179910352243E+04  energy without entropy=  -0.179910351645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0609
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.2270: real time      1.2372
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6383: real time      1.6519

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4149842E-03  (-0.4179180E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1370663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7189
  0.7189  0.7189

  free energy =  -0.179910393741E+04  energy without entropy=  -0.179910393135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2277: real time      0.2295
  RMM-DIIS:  cpu time      0.9443: real time      0.9528
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.3015: real time      1.3127

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.1890356E-04  (-0.4905717E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1370663 magnetization 

  free energy =  -0.179910395632E+04  energy without entropy=  -0.179910395005E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5833: real time      0.5871
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.10395632 eV

  energy  without entropy=    -1799.10395005  energy(sigma->0) =    -1799.10395318
 
 d Force = 0.1396511E-01[-0.431E-01, 0.711E-01]  d Energy = 0.1422099E-01-0.256E-03
 d Force =-0.1997600E+01[-0.229E+01,-0.171E+01]  d Ewald  =-0.1997604E+01 0.363E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.943870    1.087704
  FORCE total and by dimension   18.839582    3.304853
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.103956  see above
  kinetic energy EKIN   =        10.837712
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.266244 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   283.073
 mean temperature <T/S>/<1/S>  :   283.073

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.985
    WAVPRE:  cpu time      0.1950: real time      0.2111
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135936.45 KBytes
  max/ min on nodes  :       7000.16       4329.95

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.6861: real time      8.7706


--------------------------------------- Iteration    681(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.8091: real time      2.8301
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9327: real time      2.9546

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.2056237E-01  (-0.1928795E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1350366 magnetization 

  free energy =  -0.179912449978E+04  energy without entropy=  -0.179912449445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0189: real time      1.0258
    ORTHCH:  cpu time      0.0561: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4316: real time      1.4410

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1330010E-02  (-0.1417629E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1352971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6644
  0.6644

  free energy =  -0.179912582979E+04  energy without entropy=  -0.179912582435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.2142: real time      1.2261
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6243: real time      1.6389

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3316917E-03  (-0.3345505E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1354193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6809
  0.6809  0.6809

  free energy =  -0.179912616148E+04  energy without entropy=  -0.179912615607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.8079: real time      0.8133
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1627: real time      1.1704

 eigenvalue-minimisations  :  1139
 total energy-change (2. order) :-0.1706494E-04  (-0.3788294E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1354193 magnetization 

  free energy =  -0.179912617855E+04  energy without entropy=  -0.179912617316E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0510
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5840: real time      0.5873
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.12617855 eV

  energy  without entropy=    -1799.12617316  energy(sigma->0) =    -1799.12617585
 
 d Force = 0.2194429E-01[-0.365E-01, 0.804E-01]  d Energy = 0.2222223E-01-0.278E-03
 d Force =-0.1908696E+01[-0.220E+01,-0.162E+01]  d Ewald  =-0.1908707E+01 0.108E-04


--------------------------------------------------------------------------------------------------------


    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     3.922780    1.077933
  FORCE total and by dimension   18.670347    3.128151
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.126179  see above
  kinetic energy EKIN   =        10.859297
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.97 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.266881 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.974 BETA=-0.984
    WAVPRE:  cpu time      0.1895: real time      0.1999
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135932.09 KBytes
  max/ min on nodes  :       7000.48       4332.34

    ORTHCH:  cpu time      0.2555: real time      0.2569
     LOOP+:  cpu time      8.5263: real time      8.6005


--------------------------------------- Iteration    682(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0656
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.8531: real time      2.8734
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9825: real time      3.0037

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.2306530E-01  (-0.1456950E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1328899 magnetization 

  free energy =  -0.179914922678E+04  energy without entropy=  -0.179914922143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0624
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3501: real time      0.3560
  RMM-DIIS:  cpu time      1.0598: real time      1.0673
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5930: real time      1.6085

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1249432E-02  (-0.1348079E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1331575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6237
  0.6237

  free energy =  -0.179915047621E+04  energy without entropy=  -0.179915047101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.2141: real time      1.2225
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6226: real time      1.6335

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3207814E-03  (-0.3308539E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1332547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6440
  0.6440  0.6440

  free energy =  -0.179915079699E+04  energy without entropy=  -0.179915079174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      0.7953: real time      0.8011
    ORTHCH:  cpu time      0.0540: real time      0.0566
       DOS:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      1.1512: real time      1.1617

 eigenvalue-minimisations  :  1117
 total energy-change (2. order) :-0.8232804E-05  (-0.3629639E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1332547 magnetization 

  free energy =  -0.179915080523E+04  energy without entropy=  -0.179915079990E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0754: real time      0.0757
    FORLOC:  cpu time      0.0481: real time      0.0482
    FORNL :  cpu time      0.5853: real time      0.5893
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.15080523 eV

  energy  without entropy=    -1799.15079990  energy(sigma->0) =    -1799.15080256
 
 d Force = 0.2447875E-01[-0.352E-01, 0.842E-01]  d Energy = 0.2462668E-01-0.148E-03
 d Force =-0.1824075E+01[-0.211E+01,-0.153E+01]  d Ewald  =-0.1824112E+01 0.372E-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     3.812736    1.069375
  FORCE total and by dimension   18.522110    3.073431
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.150805  see above
  kinetic energy EKIN   =        10.883437
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.267369 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.975 BETA=-0.984
    WAVPRE:  cpu time      0.1907: real time      0.2058
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135932.89 KBytes
  max/ min on nodes  :       7002.03       4332.34

    ORTHCH:  cpu time      0.2712: real time      0.2728
     LOOP+:  cpu time      8.7763: real time      8.8606


--------------------------------------- Iteration    683(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0736: real time      0.0742
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.8320: real time      2.8516
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9710: real time      2.9914

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.2069532E-01  (-0.1840622E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1306125 magnetization 

  free energy =  -0.179917149231E+04  energy without entropy=  -0.179917148605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.0227: real time      1.0296
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4365: real time      1.4460

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1324873E-02  (-0.1428054E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1312295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6135
  0.6135

  free energy =  -0.179917281719E+04  energy without entropy=  -0.179917281072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.2202: real time      1.2303
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6329: real time      1.6455

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.3234613E-03  (-0.3339762E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1315022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6992
  0.6992  0.6992

  free energy =  -0.179917314065E+04  energy without entropy=  -0.179917313421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.8131: real time      0.8192
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1699: real time      1.1784

 eigenvalue-minimisations  :  1154
 total energy-change (2. order) :-0.8393828E-05  (-0.4044416E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1315022 magnetization 

  free energy =  -0.179917314904E+04  energy without entropy=  -0.179917314269E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5853: real time      0.5890
    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  =     -1799.17314904 eV

  energy  without entropy=    -1799.17314269  energy(sigma->0) =    -1799.17314586
 
 d Force = 0.2214156E-01[-0.385E-01, 0.828E-01]  d Energy = 0.2234381E-01-0.202E-03
 d Force =-0.1746055E+01[-0.204E+01,-0.146E+01]  d Ewald  =-0.1746127E+01 0.722E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.620736    1.063302
  FORCE total and by dimension   18.416926    2.949354
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.173149  see above
  kinetic energy EKIN   =        10.905305
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.267844 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1838: real time      0.2322
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135926.65 KBytes
  max/ min on nodes  :       7000.37       4330.70

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.5586: real time      8.6670


--------------------------------------- Iteration    684(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.9182: real time      2.9406
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0420: real time      3.0653

 eigenvalue-minimisations  :  2892
 total energy-change (2. order) :-0.1470030E-01  (-0.1452108E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1292644 magnetization 

  free energy =  -0.179918784094E+04  energy without entropy=  -0.179918783249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2322: real time      0.2338
  RMM-DIIS:  cpu time      1.0235: real time      1.0306
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4367: real time      1.4464

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1292810E-02  (-0.1437905E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1295375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6220
  0.6220

  free energy =  -0.179918913375E+04  energy without entropy=  -0.179918912553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.2207: real time      1.2299
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6311: real time      1.6430

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3261389E-03  (-0.3418051E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1296069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7198
  0.7198  0.7198

  free energy =  -0.179918945989E+04  energy without entropy=  -0.179918945160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2318: real time      0.2332
  RMM-DIIS:  cpu time      0.8021: real time      0.8082
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1616: real time      1.1700

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.4343550E-05  (-0.3867158E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1296069 magnetization 

  free energy =  -0.179918945555E+04  energy without entropy=  -0.179918944712E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5840: real time      0.5871
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.18945555 eV

  energy  without entropy=    -1799.18944712  energy(sigma->0) =    -1799.18945133
 
 d Force = 0.1612454E-01[-0.450E-01, 0.773E-01]  d Energy = 0.1630651E-01-0.182E-03
 d Force =-0.1673879E+01[-0.196E+01,-0.138E+01]  d Ewald  =-0.1674000E+01 0.121E-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     3.360009    1.060265
  FORCE total and by dimension   18.364322    2.766134
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.189456  see above
  kinetic energy EKIN   =        10.921250
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.268206 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.990
    WAVPRE:  cpu time      0.1846: real time      0.2375
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135930.79 KBytes
  max/ min on nodes  :       7001.81       4329.73

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.6085: real time      8.7251


--------------------------------------- Iteration    685(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7629: real time      2.7833
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8878: real time      2.9091

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.6371235E-02  (-0.2232267E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1274221 magnetization 

  free energy =  -0.179919583113E+04  energy without entropy=  -0.179919581881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0850: real time      0.0893
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0681: real time      1.0751
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5052: real time      1.5186

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1496050E-02  (-0.1639644E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1279004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6426
  0.6426

  free energy =  -0.179919732718E+04  energy without entropy=  -0.179919731454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0622
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2332: real time      0.2347
  RMM-DIIS:  cpu time      1.2166: real time      1.2257
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6315: real time      1.6447

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3642403E-03  (-0.3724184E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1280993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7523
  0.7523  0.7523

  free energy =  -0.179919769142E+04  energy without entropy=  -0.179919767881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2849: real time      0.2864
  RMM-DIIS:  cpu time      0.8559: real time      0.8622
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2674: real time      1.2760

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.8829098E-05  (-0.4695762E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1280993 magnetization 

  free energy =  -0.179919770025E+04  energy without entropy=  -0.179919768777E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5842: real time      0.5877
    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  =     -1799.19770025 eV

  energy  without entropy=    -1799.19768777  energy(sigma->0) =    -1799.19769401
 
 d Force = 0.8108860E-02[-0.531E-01, 0.693E-01]  d Energy = 0.8244698E-02-0.136E-03
 d Force =-0.1604766E+01[-0.189E+01,-0.132E+01]  d Ewald  =-0.1604919E+01 0.153E-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     3.136724    1.060380
  FORCE total and by dimension   18.366321    2.535782
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.197700  see above
  kinetic energy EKIN   =        10.929282
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.268418 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1872: real time      0.2032
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135926.89 KBytes
  max/ min on nodes  :       7003.93       4329.66

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.6323: real time      8.7141


--------------------------------------- Iteration    686(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7859: real time      2.8063
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0022: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9101: real time      2.9318

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1973858E-02  (-0.2020003E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1260050 magnetization 

  free energy =  -0.179919571756E+04  energy without entropy=  -0.179919569837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      1.0813: real time      1.0901
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4952: real time      1.5067

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1627163E-02  (-0.1776140E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1263240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6518
  0.6518

  free energy =  -0.179919734472E+04  energy without entropy=  -0.179919732592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2385: real time      0.2401
  RMM-DIIS:  cpu time      1.2645: real time      1.2733
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6834: real time      1.6950

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4525403E-03  (-0.4607868E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1264924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6915
  0.6915  0.6915

  free energy =  -0.179919779726E+04  energy without entropy=  -0.179919777835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0810: real time      0.0815
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2390: real time      0.2405
  RMM-DIIS:  cpu time      0.8327: real time      0.8387
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2212: real time      1.2296

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.1079544E-04  (-0.4685718E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1264924 magnetization 

  free energy =  -0.179919780806E+04  energy without entropy=  -0.179919778897E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0527
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6289: real time      0.6323
    FORCOR:  cpu time      0.1008: real time      0.1013
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.19780806 eV

  energy  without entropy=    -1799.19778897  energy(sigma->0) =    -1799.19779851
 
 d Force =-0.5961159E-04[-0.608E-01, 0.606E-01]  d Energy = 0.1078117E-03-0.167E-03
 d Force =-0.1534914E+01[-0.182E+01,-0.125E+01]  d Ewald  =-0.1535097E+01 0.183E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0739: 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     3.357611    1.063445
  FORCE total and by dimension   18.419403    2.306862
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.197808  see above
  kinetic energy EKIN   =        10.929243
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.268565 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1835: real time      0.2144
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135925.75 KBytes
  max/ min on nodes  :       7003.90       4329.23

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      8.6901: real time      8.7896


--------------------------------------- Iteration    687(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0606
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.8113: real time      2.8318
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9368: real time      2.9586

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.8789375E-02  (-0.3085655E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1248017 magnetization 

  free energy =  -0.179918900789E+04  energy without entropy=  -0.179918897833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0893
    SETDIJ:  cpu time      0.0125: real time      0.0125
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0220: real time      1.0301
    ORTHCH:  cpu time      0.0756: real time      0.0760
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4825: real time      1.4934

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1778421E-02  (-0.1918785E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1251491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6584
  0.6584

  free energy =  -0.179919078631E+04  energy without entropy=  -0.179919075578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0616
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.2445: real time      1.2534
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6556: real time      1.6692

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4454249E-03  (-0.4489430E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1253370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7116
  0.7116  0.7116

  free energy =  -0.179919123174E+04  energy without entropy=  -0.179919120134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      0.8644: real time      0.8711
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2254: real time      1.2345

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.2100448E-04  (-0.5303052E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1253370 magnetization 

  free energy =  -0.179919125274E+04  energy without entropy=  -0.179919122279E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5846: real time      0.5880
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.19125274 eV

  energy  without entropy=    -1799.19122279  energy(sigma->0) =    -1799.19123776
 
 d Force =-0.6705830E-02[-0.666E-01, 0.531E-01]  d Energy =-0.6555320E-02-0.151E-03
 d Force =-0.1460280E+01[-0.174E+01,-0.118E+01]  d Ewald  =-0.1460491E+01 0.211E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.552491    1.068942
  FORCE total and by dimension   18.514611    2.550277
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.191253  see above
  kinetic energy EKIN   =        10.922638
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.268615 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1884: real time      0.1983
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135925.40 KBytes
  max/ min on nodes  :       7004.98       4328.87

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.6416: real time      8.7171


--------------------------------------- Iteration    688(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7086: real time      2.7289
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8331: real time      2.8544

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1227376E-01  (-0.1786769E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1235797 magnetization 

  free energy =  -0.179917895798E+04  energy without entropy=  -0.179917891208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2367: real time      0.2383
  RMM-DIIS:  cpu time      1.0243: real time      1.0317
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4440: real time      1.4542

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1466643E-02  (-0.1622270E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1239709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6533
  0.6533

  free energy =  -0.179918042462E+04  energy without entropy=  -0.179918037916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2321: real time      0.2337
  RMM-DIIS:  cpu time      1.2203: real time      1.2296
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6323: real time      1.6444

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.3973436E-03  (-0.4048525E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1242403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7176
  0.7176  0.7176

  free energy =  -0.179918082196E+04  energy without entropy=  -0.179918077644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2327: real time      0.2343
  RMM-DIIS:  cpu time      0.8438: real time      0.8501
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2049: real time      1.2137

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.1245457E-04  (-0.4768925E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.1242403 magnetization 

  free energy =  -0.179918083442E+04  energy without entropy=  -0.179918078870E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6267: real time      0.6301
    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  =     -1799.18083442 eV

  energy  without entropy=    -1799.18078870  energy(sigma->0) =    -1799.18081156
 
 d Force =-0.1053320E-01[-0.692E-01, 0.482E-01]  d Energy =-0.1041832E-01-0.115E-03
 d Force =-0.1378075E+01[-0.166E+01,-0.110E+01]  d Ewald  =-0.1378298E+01 0.223E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.712012    1.075672
  FORCE total and by dimension   18.631188    2.755499
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.180834  see above
  kinetic energy EKIN   =        10.912252
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.268582 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1829: real time      0.2296
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135926.92 KBytes
  max/ min on nodes  :       7006.58       4327.22

    ORTHCH:  cpu time      0.2271: real time      0.2285
     LOOP+:  cpu time      8.4952: real time      8.6046


--------------------------------------- Iteration    689(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8170: real time      2.8371
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9414: real time      2.9624

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1244449E-01  (-0.2027156E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1228053 magnetization 

  free energy =  -0.179916837748E+04  energy without entropy=  -0.179916830972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0622
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0200: real time      1.0274
    ORTHCH:  cpu time      0.0550: real time      0.0554
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4304: real time      1.4414

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1429395E-02  (-0.1571248E-02)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1231838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636

  free energy =  -0.179916980687E+04  energy without entropy=  -0.179916973715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2296: real time      0.2315
  RMM-DIIS:  cpu time      1.2177: real time      1.2267
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6283: real time      1.6404

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3571410E-03  (-0.3613291E-03)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1233182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7598
  0.7598  0.7598

  free energy =  -0.179917016401E+04  energy without entropy=  -0.179917009463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2392: real time      0.2410
  RMM-DIIS:  cpu time      0.8451: real time      0.8528
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2133: real time      1.2237

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.1148957E-04  (-0.4503252E-04)
 number of electron    1200.0000020 magnetization 
 augmentation part      -32.1233182 magnetization 

  free energy =  -0.179917017550E+04  energy without entropy=  -0.179917010716E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6264: real time      0.6354
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.17017550 eV

  energy  without entropy=    -1799.17010716  energy(sigma->0) =    -1799.17014133
 
 d Force =-0.1079369E-01[-0.683E-01, 0.467E-01]  d Energy =-0.1065892E-01-0.135E-03
 d Force =-0.1287295E+01[-0.156E+01,-0.101E+01]  d Ewald  =-0.1287520E+01 0.225E-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     3.825050    1.082685
  FORCE total and by dimension   18.752659    2.914179
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.170176  see above
  kinetic energy EKIN   =        10.901620
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.268555 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1896: real time      0.2004
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135921.04 KBytes
  max/ min on nodes  :       7005.55       4325.08

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      8.5972: real time      8.6770


--------------------------------------- Iteration    690(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0616
    SETDIJ:  cpu time      0.0104: real time      0.0104
     EDDAV:  cpu time      2.8319: real time      2.8527
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9571: real time      2.9789

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.8947281E-02  (-0.1834550E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1223247 magnetization 

  free energy =  -0.179916121673E+04  energy without entropy=  -0.179916111952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2283: real time      0.2300
  RMM-DIIS:  cpu time      1.0279: real time      1.0352
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4392: real time      1.4494

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1378566E-02  (-0.1480375E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1224722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6551
  0.6551

  free energy =  -0.179916259530E+04  energy without entropy=  -0.179916249799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.2154: real time      1.2244
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6243: real time      1.6360

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3288457E-03  (-0.3345480E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1225095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6965
  0.6965  0.6965

  free energy =  -0.179916292414E+04  energy without entropy=  -0.179916282670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      0.8146: real time      0.8208
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1739: real time      1.1824

 eigenvalue-minimisations  :  1142
 total energy-change (2. order) :-0.1351451E-04  (-0.4033862E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1225095 magnetization 

  free energy =  -0.179916293766E+04  energy without entropy=  -0.179916284006E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5859: real time      0.5893
    FORCOR:  cpu time      0.1007: real time      0.1015
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.16293766 eV

  energy  without entropy=    -1799.16284006  energy(sigma->0) =    -1799.16288886
 
 d Force =-0.7352251E-02[-0.636E-01, 0.489E-01]  d Energy =-0.7237845E-02-0.114E-03
 d Force =-0.1188935E+01[-0.146E+01,-0.919E+00]  d Ewald  =-0.1189152E+01 0.216E-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     3.885544    1.089186
  FORCE total and by dimension   18.865252    3.018611
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.162938  see above
  kinetic energy EKIN   =        10.894412
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.268526 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   282.178
 mean temperature <T/S>/<1/S>  :   282.178

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1979: real time      0.2827
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135930.99 KBytes
  max/ min on nodes  :       7006.49       4326.61

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.5480: real time      8.6956


--------------------------------------- Iteration    691(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8805: real time      2.9104
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      3.0063: real time      3.0371

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2493827E-02  (-0.1861703E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1219656 magnetization 

  free energy =  -0.179916043032E+04  energy without entropy=  -0.179916029465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2274: real time      0.2290
  RMM-DIIS:  cpu time      1.0235: real time      1.0307
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4322: real time      1.4421

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1570475E-02  (-0.1653059E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1218785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6340
  0.6340

  free energy =  -0.179916200079E+04  energy without entropy=  -0.179916186210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2288: real time      0.2307
  RMM-DIIS:  cpu time      1.2193: real time      1.2289
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6288: real time      1.6420

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4161198E-03  (-0.4229878E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1217360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6071
  0.6071  0.6071

  free energy =  -0.179916241691E+04  energy without entropy=  -0.179916227921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2259: real time      0.2275
  RMM-DIIS:  cpu time      0.8176: real time      0.8233
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1711: real time      1.1792

 eigenvalue-minimisations  :  1155
 total energy-change (2. order) :-0.2183481E-04  (-0.4266478E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1217360 magnetization 

  free energy =  -0.179916243875E+04  energy without entropy=  -0.179916230241E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0524
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5852: real time      0.5885
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.16243875 eV

  energy  without entropy=    -1799.16230241  energy(sigma->0) =    -1799.16237058
 
 d Force =-0.6881399E-03[-0.561E-01, 0.547E-01]  d Energy =-0.4989122E-03-0.189E-03
 d Force =-0.1086110E+01[-0.135E+01,-0.820E+00]  d Ewald  =-0.1086295E+01 0.185E-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     3.888145    1.094071
  FORCE total and by dimension   18.949873    3.067347
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.162439  see above
  kinetic energy EKIN   =        10.893818
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.268620 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1850: real time      0.2264
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135934.73 KBytes
  max/ min on nodes  :       7007.54       4326.40

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.5772: real time      8.6906


--------------------------------------- Iteration    692(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7640: real time      2.7844
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0681: real time      0.0684
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9064: real time      2.9277

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6422780E-02  (-0.3246705E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1204179 magnetization 

  free energy =  -0.179916883969E+04  energy without entropy=  -0.179916865737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0835: real time      0.0872
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2283: real time      0.2301
  RMM-DIIS:  cpu time      1.0219: real time      1.0293
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4552: real time      1.4688

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1723195E-02  (-0.1829366E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1207605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6303
  0.6303

  free energy =  -0.179917056289E+04  energy without entropy=  -0.179917037991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0637
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2264: real time      0.2279
  RMM-DIIS:  cpu time      1.2586: real time      1.2676
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6656: real time      1.6810

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4066893E-03  (-0.4114936E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1209216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  0.6680  0.6680

  free energy =  -0.179917096958E+04  energy without entropy=  -0.179917078694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2278: real time      0.2295
  RMM-DIIS:  cpu time      0.8586: real time      0.8652
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2145: real time      1.2236

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.2221688E-04  (-0.5173759E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1209216 magnetization 

  free energy =  -0.179917099179E+04  energy without entropy=  -0.179917080925E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5868: real time      0.5901
    FORCOR:  cpu time      0.1009: real time      0.1014
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.17099179 eV

  energy  without entropy=    -1799.17080925  energy(sigma->0) =    -1799.17090052
 
 d Force = 0.8358777E-02[-0.463E-01, 0.630E-01]  d Energy = 0.8553047E-02-0.194E-03
 d Force =-0.9838421E+00[-0.125E+01,-0.720E+00]  d Ewald  =-0.9839952E+00 0.153E-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     3.832584    1.096852
  FORCE total and by dimension   18.998027    3.057708
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.170992  see above
  kinetic energy EKIN   =        10.902203
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.268789 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1906: real time      0.2004
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135932.85 KBytes
  max/ min on nodes  :       7007.95       4324.41

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      8.5864: real time      8.6674


--------------------------------------- Iteration    693(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7706: real time      2.7939
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0683: real time      0.0709
    MIXING:  cpu time      0.0078: real time      0.0079
    --------------------------------------------
      LOOP:  cpu time      2.9196: real time      2.9463

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.1691011E-01  (-0.2085463E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1193926 magnetization 

  free energy =  -0.179918787969E+04  energy without entropy=  -0.179918763953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0932: real time      0.0938
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2737: real time      0.2755
  RMM-DIIS:  cpu time      1.0439: real time      1.0550
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5322: real time      1.5462

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1508384E-02  (-0.1678875E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1197724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6439
  0.6439

  free energy =  -0.179918938807E+04  energy without entropy=  -0.179918914061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2286: real time      0.2304
  RMM-DIIS:  cpu time      1.2101: real time      1.2378
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6197: real time      1.6503

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.3923761E-03  (-0.4016721E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1198659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7541
  0.7541  0.7541

  free energy =  -0.179918978045E+04  energy without entropy=  -0.179918953491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      0.8694: real time      0.8759
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2253: real time      1.2342

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.5479691E-05  (-0.4821533E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1198659 magnetization 

  free energy =  -0.179918978593E+04  energy without entropy=  -0.179918954457E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5875: real time      0.5913
    FORCOR:  cpu time      0.1022: real time      0.1026
    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  =     -1799.18978593 eV

  energy  without entropy=    -1799.18954457  energy(sigma->0) =    -1799.18966525
 
 d Force = 0.1857299E-01[-0.359E-01, 0.730E-01]  d Energy = 0.1879413E-01-0.221E-03
 d Force =-0.8887786E+00[-0.115E+01,-0.626E+00]  d Ewald  =-0.8888871E+00 0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.714560    1.097105
  FORCE total and by dimension   19.002413    3.023260
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.189786  see above
  kinetic energy EKIN   =        10.920717
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.269069 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1836: real time      0.2241
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135927.82 KBytes
  max/ min on nodes  :       7010.73       4321.77

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.6385: real time      8.7688


--------------------------------------- Iteration    694(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8119: real time      2.8358
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9349: real time      2.9597

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.2681829E-01  (-0.2345342E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1181498 magnetization 

  free energy =  -0.179921659873E+04  energy without entropy=  -0.179921628485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0811: real time      0.0816
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2306: real time      0.2327
  RMM-DIIS:  cpu time      1.0318: real time      1.0392
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4645: real time      1.4752

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1494166E-02  (-0.1704900E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1186533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6838
  0.6838

  free energy =  -0.179921809290E+04  energy without entropy=  -0.179921777948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0621
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2284: real time      0.2301
  RMM-DIIS:  cpu time      1.2226: real time      1.2322
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6317: real time      1.6455

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3811387E-03  (-0.3860815E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1188970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8103
  0.8103  0.8103

  free energy =  -0.179921847404E+04  energy without entropy=  -0.179921816248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      0.8546: real time      0.8611
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2151: real time      1.2242

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.3756140E-05  (-0.5093171E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1188970 magnetization 

  free energy =  -0.179921847780E+04  energy without entropy=  -0.179921816656E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5833: real time      0.5865
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.21847780 eV

  energy  without entropy=    -1799.21816656  energy(sigma->0) =    -1799.21832218
 
 d Force = 0.2849499E-01[-0.260E-01, 0.830E-01]  d Energy = 0.2869187E-01-0.197E-03
 d Force =-0.8080265E+00[-0.107E+01,-0.544E+00]  d Ewald  =-0.8080937E+00 0.671E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.539703    1.094692
  FORCE total and by dimension   18.960615    3.029154
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.218478  see above
  kinetic energy EKIN   =        10.949068
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.269410 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1891: real time      0.2018
    FEWALD:  cpu time      0.0087: real time      0.0087

 real space projection operators:
  total allocation   :     135922.33 KBytes
  max/ min on nodes  :       7011.79       4320.83

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.5901: real time      8.6713


--------------------------------------- Iteration    695(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7012: real time      2.7205
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8254: real time      2.8457

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3459249E-01  (-0.2165683E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1171210 magnetization 

  free energy =  -0.179925306653E+04  energy without entropy=  -0.179925266995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      1.0187: real time      1.0278
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4318: real time      1.4434

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1646974E-02  (-0.1805194E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1175149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6952
  0.6952

  free energy =  -0.179925471350E+04  energy without entropy=  -0.179925431075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.2288: real time      1.2391
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6381: real time      1.6510

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4626676E-03  (-0.4625048E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1176034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7407
  0.7407  0.7407

  free energy =  -0.179925517617E+04  energy without entropy=  -0.179925477719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.8934: real time      0.8995
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2502: real time      1.2586

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.2226017E-04  (-0.5407003E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1176034 magnetization 

  free energy =  -0.179925519843E+04  energy without entropy=  -0.179925480381E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5867: real time      0.5903
    FORCOR:  cpu time      0.1019: real time      0.1023
    FORHAR:  cpu time      0.0504: real time      0.0505
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.25519843 eV

  energy  without entropy=    -1799.25480381  energy(sigma->0) =    -1799.25500112
 
 d Force = 0.3650594E-01[-0.187E-01, 0.917E-01]  d Energy = 0.3672063E-01-0.215E-03
 d Force =-0.7488100E+00[-0.101E+01,-0.483E+00]  d Ewald  =-0.7488288E+00 0.187E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0862


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.328197    1.089784
  FORCE total and by dimension   18.875606    3.009886
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.255198  see above
  kinetic energy EKIN   =        10.985351
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.269847 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1842: real time      0.2159
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135916.05 KBytes
  max/ min on nodes  :       7011.26       4319.19

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.4875: real time      8.5895


--------------------------------------- Iteration    696(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7863: real time      2.8059
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9097: real time      2.9303

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3935696E-01  (-0.2781418E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1154842 magnetization 

  free energy =  -0.179929453313E+04  energy without entropy=  -0.179929404087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0614
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.0224: real time      1.0293
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4389: real time      1.4493

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1620670E-02  (-0.1742116E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1160487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7022
  0.7022

  free energy =  -0.179929615380E+04  energy without entropy=  -0.179929565796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.2473: real time      1.2607
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6581: real time      1.6740

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3999805E-03  (-0.3980191E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1162896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6924
  0.6924  0.6924

  free energy =  -0.179929655378E+04  energy without entropy=  -0.179929606025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      0.9076: real time      0.9136
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2674: real time      1.2758

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.2333402E-04  (-0.4887316E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1162896 magnetization 

  free energy =  -0.179929657711E+04  energy without entropy=  -0.179929608458E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5868: real time      0.5909
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.29657711 eV

  energy  without entropy=    -1799.29608458  energy(sigma->0) =    -1799.29633085
 
 d Force = 0.4114205E-01[-0.149E-01, 0.972E-01]  d Energy = 0.4137868E-01-0.237E-03
 d Force =-0.7171056E+00[-0.986E+00,-0.448E+00]  d Ewald  =-0.7170965E+00-0.907E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0874


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.254267    1.082819
  FORCE total and by dimension   18.754979    2.980734
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.296577  see above
  kinetic energy EKIN   =        11.026214
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.270363 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1853: real time      0.2163
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135919.41 KBytes
  max/ min on nodes  :       7010.38       4319.09

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.6158: real time      8.7227


--------------------------------------- Iteration    697(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8196: real time      2.8399
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9443: real time      2.9655

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3957760E-01  (-0.2333756E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1145046 magnetization 

  free energy =  -0.179933613138E+04  energy without entropy=  -0.179933551888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.0253: real time      1.0324
    ORTHCH:  cpu time      0.0558: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4340: real time      1.4444

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1628697E-02  (-0.1735343E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1147612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6696
  0.6696

  free energy =  -0.179933776008E+04  energy without entropy=  -0.179933714045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.8614: real time      1.8729
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.2723: real time      2.2864

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4208705E-03  (-0.4203019E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1147222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6671
  0.6671  0.6671

  free energy =  -0.179933818095E+04  energy without entropy=  -0.179933756677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2228: real time      0.2244
  RMM-DIIS:  cpu time      0.8387: real time      0.8455
    ORTHCH:  cpu time      0.0549: real time      0.0553
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.1887: real time      1.1979

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.2478883E-04  (-0.4795662E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1147222 magnetization 

  free energy =  -0.179933820574E+04  energy without entropy=  -0.179933759589E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5852: real time      0.5887
    FORCOR:  cpu time      0.1019: 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  =     -1799.33820574 eV

  energy  without entropy=    -1799.33759589  energy(sigma->0) =    -1799.33790081
 
 d Force = 0.4142029E-01[-0.159E-01, 0.987E-01]  d Energy = 0.4162862E-01-0.208E-03
 d Force =-0.7174008E+00[-0.991E+00,-0.444E+00]  d Ewald  =-0.7173684E+00-0.324E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.138378    1.074602
  FORCE total and by dimension   18.612649    2.864569
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.338206  see above
  kinetic energy EKIN   =        11.067327
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.270878 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.2019: real time      0.2144
    FEWALD:  cpu time      0.0158: real time      0.0159

 real space projection operators:
  total allocation   :     135920.79 KBytes
  max/ min on nodes  :       7011.17       4320.09

    ORTHCH:  cpu time      0.3196: real time      0.3214
     LOOP+:  cpu time      9.3027: real time      9.3808


--------------------------------------- Iteration    698(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7987: real time      2.8194
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9223: real time      2.9439

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.3497218E-01  (-0.2108115E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1124373 magnetization 

  free energy =  -0.179937315312E+04  energy without entropy=  -0.179937240580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2307: real time      0.2328
  RMM-DIIS:  cpu time      1.0278: real time      1.0347
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4408: real time      1.4509

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1589650E-02  (-0.1724558E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1129773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6501
  0.6501

  free energy =  -0.179937474277E+04  energy without entropy=  -0.179937399576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.2204: real time      1.2289
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6313: real time      1.6425

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4260222E-03  (-0.4309990E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1131713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6909
  0.6909  0.6909

  free energy =  -0.179937516879E+04  energy without entropy=  -0.179937442712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.8548: real time      0.8610
    ORTHCH:  cpu time      0.0555: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2131: real time      1.2225

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.1678024E-04  (-0.4996231E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1131713 magnetization 

  free energy =  -0.179937518557E+04  energy without entropy=  -0.179937444432E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0527
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5854: real time      0.5888
    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  =     -1799.37518557 eV

  energy  without entropy=    -1799.37444432  energy(sigma->0) =    -1799.37481495
 
 d Force = 0.3673592E-01[-0.219E-01, 0.953E-01]  d Energy = 0.3697984E-01-0.244E-03
 d Force =-0.7512655E+00[-0.103E+01,-0.473E+00]  d Ewald  =-0.7512158E+00-0.497E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.990424    1.065841
  FORCE total and by dimension   18.460902    2.667932
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.375186  see above
  kinetic energy EKIN   =        11.103762
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.271424 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1859: real time      0.2325
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135923.47 KBytes
  max/ min on nodes  :       7013.98       4319.69

    ORTHCH:  cpu time      0.2212: real time      0.2225
     LOOP+:  cpu time      8.5504: real time      8.6597


--------------------------------------- Iteration    699(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8179: real time      2.8383
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9421: real time      2.9635

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2562976E-01  (-0.2156821E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1112996 magnetization 

  free energy =  -0.179940079855E+04  energy without entropy=  -0.179939990374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0818
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2277: real time      0.2296
  RMM-DIIS:  cpu time      1.0611: real time      1.0684
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4867: real time      1.5007

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1488303E-02  (-0.1664110E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1114651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6710
  0.6710

  free energy =  -0.179940228686E+04  energy without entropy=  -0.179940138249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.2353: real time      1.2440
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6453: real time      1.6568

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4025539E-03  (-0.4088020E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1113877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  0.7969  0.7969

  free energy =  -0.179940268941E+04  energy without entropy=  -0.179940179508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      0.8753: real time      0.8819
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2358: real time      1.2448

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.1021562E-04  (-0.5213970E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1113877 magnetization 

  free energy =  -0.179940269963E+04  energy without entropy=  -0.179940181278E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.5877: real time      0.5912
    FORCOR:  cpu time      0.1007: real time      0.1012
    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  =     -1799.40269963 eV

  energy  without entropy=    -1799.40181278  energy(sigma->0) =    -1799.40225620
 
 d Force = 0.2724146E-01[-0.325E-01, 0.869E-01]  d Energy = 0.2751405E-01-0.273E-03
 d Force =-0.8178293E+00[-0.110E+01,-0.536E+00]  d Ewald  =-0.8177817E+00-0.476E-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     2.845459    1.057741
  FORCE total and by dimension   18.320609    2.674169
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.402700  see above
  kinetic energy EKIN   =        11.130747
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.271953 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1893: real time      0.2009
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135924.20 KBytes
  max/ min on nodes  :       7015.69       4317.94

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.6565: real time      8.7331


--------------------------------------- Iteration    700(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8252: real time      2.8462
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9483: real time      2.9703

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1192097E-01  (-0.2307198E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1092200 magnetization 

  free energy =  -0.179941461038E+04  energy without entropy=  -0.179941356796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2326: real time      0.2342
  RMM-DIIS:  cpu time      1.9800: real time      1.9911
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.3935: real time      2.4074

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1539584E-02  (-0.1696298E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1096886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6712
  0.6712

  free energy =  -0.179941614997E+04  energy without entropy=  -0.179941509228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2244: real time      0.2259
  RMM-DIIS:  cpu time      1.2237: real time      1.2326
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6281: real time      1.6397

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4056288E-03  (-0.4092440E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1098690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7328
  0.7328  0.7328

  free energy =  -0.179941655559E+04  energy without entropy=  -0.179941550740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.8430: real time      0.8492
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2004: real time      1.2089

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.1235724E-04  (-0.4822044E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1098690 magnetization 

  free energy =  -0.179941656795E+04  energy without entropy=  -0.179941552083E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0381: real time      0.0417
    FORNL :  cpu time      0.6212: real time      0.6247
    FORCOR:  cpu time      0.0999: real time      0.1003
    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  =     -1799.41656795 eV

  energy  without entropy=    -1799.41552083  energy(sigma->0) =    -1799.41604439
 
 d Force = 0.1358082E-01[-0.471E-01, 0.743E-01]  d Energy = 0.1386833E-01-0.288E-03
 d Force =-0.9129772E+00[-0.120E+01,-0.629E+00]  d Ewald  =-0.9129270E+00-0.503E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: 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     2.882614    1.051222
  FORCE total and by dimension   18.207702    2.698723
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.416568  see above
  kinetic energy EKIN   =        11.144150
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.272418 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   284.932
 mean temperature <T/S>/<1/S>  :   284.932

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1955: real time      0.2287
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135926.38 KBytes
  max/ min on nodes  :       7015.02       4317.80

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      9.5522: real time      9.6647


--------------------------------------- Iteration    701(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8845: real time      2.9064
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0808: real time      0.0812
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.0388: real time      3.0619

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.4747363E-02  (-0.2015584E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1082279 magnetization 

  free energy =  -0.179941180823E+04  energy without entropy=  -0.179941058454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0894: real time      0.0915
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2267: real time      0.2282
  RMM-DIIS:  cpu time      1.0275: real time      1.0350
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4651: real time      1.4768

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1532624E-02  (-0.1648676E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1081496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6383
  0.6383

  free energy =  -0.179941334085E+04  energy without entropy=  -0.179941211835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      1.2268: real time      1.2357
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0513: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6357: real time      1.6475

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4260398E-03  (-0.4311743E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1079959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6918
  0.6918  0.6918

  free energy =  -0.179941376689E+04  energy without entropy=  -0.179941254967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2269: real time      0.2283
  RMM-DIIS:  cpu time      0.8469: real time      0.8532
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2015: real time      1.2102

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.1782141E-04  (-0.4665502E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1079959 magnetization 

  free energy =  -0.179941378472E+04  energy without entropy=  -0.179941257080E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0517
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5854: real time      0.5889
    FORCOR:  cpu time      0.1004: real time      0.1007
    FORHAR:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.41378472 eV

  energy  without entropy=    -1799.41257080  energy(sigma->0) =    -1799.41317776
 
 d Force =-0.3098044E-02[-0.644E-01, 0.582E-01]  d Energy =-0.2783236E-02-0.315E-03
 d Force =-0.1030114E+01[-0.131E+01,-0.745E+00]  d Ewald  =-0.1030086E+01-0.275E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: 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     2.912362    1.047189
  FORCE total and by dimension   18.137851    2.712888
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.413785  see above
  kinetic energy EKIN   =        11.140986
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.272799 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.996
    WAVPRE:  cpu time      0.1893: real time      0.1992
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135932.97 KBytes
  max/ min on nodes  :       7016.70       4316.62

    ORTHCH:  cpu time      0.2246: real time      0.2260
     LOOP+:  cpu time      8.6865: real time      8.7639


--------------------------------------- Iteration    702(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7545: real time      2.7744
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8777: real time      2.8984

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.2229645E-01  (-0.2266773E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1065506 magnetization 

  free energy =  -0.179939147045E+04  energy without entropy=  -0.179939009172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.0547: real time      1.0616
    ORTHCH:  cpu time      0.0596: real time      0.0599
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4666: real time      1.4762

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1469596E-02  (-0.1595004E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1065930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6705
  0.6705

  free energy =  -0.179939294004E+04  energy without entropy=  -0.179939154188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2434: real time      0.2451
  RMM-DIIS:  cpu time      1.2284: real time      1.2368
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6516: real time      1.6629

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.3898585E-03  (-0.3940817E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1065256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6981
  0.6981  0.6981

  free energy =  -0.179939332990E+04  energy without entropy=  -0.179939194302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      0.8801: real time      0.8861
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2367: real time      1.2450

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.1556902E-04  (-0.4557073E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1065256 magnetization 

  free energy =  -0.179939334547E+04  energy without entropy=  -0.179939195940E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5849: real time      0.5883
    FORCOR:  cpu time      0.1005: 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  =     -1799.39334547 eV

  energy  without entropy=    -1799.39195940  energy(sigma->0) =    -1799.39265244
 
 d Force =-0.2075745E-01[-0.819E-01, 0.404E-01]  d Energy =-0.2043925E-01-0.318E-03
 d Force =-0.1159887E+01[-0.144E+01,-0.876E+00]  d Ewald  =-0.1159875E+01-0.113E-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     2.936887    1.046136
  FORCE total and by dimension   18.119614    2.720460
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.393345  see above
  kinetic energy EKIN   =        11.120286
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.273060 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-1.000
    WAVPRE:  cpu time      0.1851: real time      0.2410
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135942.70 KBytes
  max/ min on nodes  :       7017.12       4317.55

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.5714: real time      8.6878


--------------------------------------- Iteration    703(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.7504: real time      2.7712
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8758: real time      2.8975

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3898335E-01  (-0.2299841E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1055708 magnetization 

  free energy =  -0.179935434655E+04  energy without entropy=  -0.179935278946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0732: real time      0.0747
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2723: real time      0.2756
  RMM-DIIS:  cpu time      1.0369: real time      1.0449
    ORTHCH:  cpu time      0.0840: real time      0.0844
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0778: real time      0.0782
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5584: real time      1.5721

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1495538E-02  (-0.1605546E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1051724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6555
  0.6555

  free energy =  -0.179935584209E+04  energy without entropy=  -0.179935428647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0105: real time      0.0106
    EDDIAG:  cpu time      0.2962: real time      0.2987
  RMM-DIIS:  cpu time      1.2238: real time      1.2334
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6988: real time      1.7123

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3601052E-03  (-0.3646058E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1048888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6850
  0.6850  0.6850

  free energy =  -0.179935620219E+04  energy without entropy=  -0.179935465052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.3028: real time      0.3047
  RMM-DIIS:  cpu time      0.8540: real time      0.8606
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2845: real time      1.2939

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.1823046E-04  (-0.4449966E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1048888 magnetization 

  free energy =  -0.179935622042E+04  energy without entropy=  -0.179935467223E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5861: real time      0.5895
    FORCOR:  cpu time      0.1015: real time      0.1022
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.35622042 eV

  energy  without entropy=    -1799.35467223  energy(sigma->0) =    -1799.35544632
 
 d Force =-0.3741229E-01[-0.982E-01, 0.233E-01]  d Energy =-0.3712505E-01-0.287E-03
 d Force =-0.1292278E+01[-0.157E+01,-0.101E+01]  d Ewald  =-0.1292282E+01 0.459E-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     2.951496    1.047998
  FORCE total and by dimension   18.151857    2.717427
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.356220  see above
  kinetic energy EKIN   =        11.083057
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.273163 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.004
    WAVPRE:  cpu time      0.1838: real time      0.2232
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135927.41 KBytes
  max/ min on nodes  :       7017.83       4315.34

    ORTHCH:  cpu time      0.2240: real time      0.2254
     LOOP+:  cpu time      8.7564: real time      8.8636


--------------------------------------- Iteration    704(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.6971: real time      2.7173
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8220: real time      2.8430

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5300891E-01  (-0.2169902E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1039149 magnetization 

  free energy =  -0.179930319328E+04  energy without entropy=  -0.179930150792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2348: real time      0.2364
  RMM-DIIS:  cpu time      1.0213: real time      1.0287
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4387: real time      1.4488

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1627989E-02  (-0.1753562E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1037988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6372
  0.6372

  free energy =  -0.179930482127E+04  energy without entropy=  -0.179930310464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2309: real time      0.2331
  RMM-DIIS:  cpu time      1.2317: real time      1.2410
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6430: real time      1.6555

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4236413E-03  (-0.4298215E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1036614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6597
  0.6597  0.6597

  free energy =  -0.179930524491E+04  energy without entropy=  -0.179930354408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2332: real time      0.2348
  RMM-DIIS:  cpu time      0.9250: real time      0.9315
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2854: real time      1.2944

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.1598449E-04  (-0.4753942E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1036614 magnetization 

  free energy =  -0.179930526089E+04  energy without entropy=  -0.179930355885E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5838: real time      0.5871
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.30526089 eV

  energy  without entropy=    -1799.30355885  energy(sigma->0) =    -1799.30440987
 
 d Force =-0.5121874E-01[-0.111E+00, 0.855E-02]  d Energy =-0.5095953E-01-0.259E-03
 d Force =-0.1416583E+01[-0.169E+01,-0.114E+01]  d Ewald  =-0.1416607E+01 0.236E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0925


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.958152    1.052594
  FORCE total and by dimension   18.231469    2.705286
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.305261  see above
  kinetic energy EKIN   =        11.032132
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.273129 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.1864: real time      0.2061
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135926.30 KBytes
  max/ min on nodes  :       7018.12       4315.59

    ORTHCH:  cpu time      0.2232: real time      0.2246
     LOOP+:  cpu time      8.5289: real time      8.6294


--------------------------------------- Iteration    705(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7517: real time      2.7717
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8749: real time      2.8958

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6202013E-01  (-0.2589983E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1034918 magnetization 

  free energy =  -0.179924322477E+04  energy without entropy=  -0.179924139195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2358: real time      0.2375
  RMM-DIIS:  cpu time      1.0250: real time      1.0322
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4416: real time      1.4515

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1629725E-02  (-0.1784079E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1026867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6366
  0.6366

  free energy =  -0.179924485450E+04  energy without entropy=  -0.179924303139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2331: real time      0.2367
  RMM-DIIS:  cpu time      1.2269: real time      1.2385
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6405: real time      1.6568

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4158336E-03  (-0.4228822E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1021806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7321
  0.7321  0.7321

  free energy =  -0.179924527033E+04  energy without entropy=  -0.179924344409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2335: real time      0.2350
  RMM-DIIS:  cpu time      0.8632: real time      0.8695
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2246: real time      1.2334

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.1130821E-04  (-0.5182118E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1021806 magnetization 

  free energy =  -0.179924528164E+04  energy without entropy=  -0.179924345716E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5867: real time      0.5900
    FORCOR:  cpu time      0.1332: real time      0.1337
    FORHAR:  cpu time      0.0557: real time      0.0559
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.24528164 eV

  energy  without entropy=    -1799.24345716  energy(sigma->0) =    -1799.24436940
 
 d Force =-0.6025706E-01[-0.119E+00,-0.192E-02]  d Energy =-0.5997925E-01-0.278E-03
 d Force =-0.1523483E+01[-0.179E+01,-0.126E+01]  d Ewald  =-0.1523519E+01 0.363E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.960255    1.059415
  FORCE total and by dimension   18.349604    2.687267
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.245282  see above
  kinetic energy EKIN   =        10.972257
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.273025 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.010
    WAVPRE:  cpu time      0.2015: real time      0.2114
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135925.07 KBytes
  max/ min on nodes  :       7018.61       4312.20

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.5762: real time      8.6521


--------------------------------------- Iteration    706(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0130: real time      0.0131
     EDDAV:  cpu time      2.8157: real time      2.8358
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9407: real time      2.9616

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.6482608E-01  (-0.2690704E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1019615 magnetization 

  free energy =  -0.179918044425E+04  energy without entropy=  -0.179917854306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0790: real time      0.0835
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      1.0258: real time      1.0327
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4553: real time      1.4690

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1543951E-02  (-0.1726257E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1014544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6566
  0.6566

  free energy =  -0.179918198820E+04  energy without entropy=  -0.179918003358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2282: real time      0.2299
  RMM-DIIS:  cpu time      1.2127: real time      1.2210
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6218: real time      1.6329

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3903532E-03  (-0.3978736E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1011182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  0.7762  0.7762

  free energy =  -0.179918237856E+04  energy without entropy=  -0.179918044927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      0.8663: real time      0.8726
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2223: real time      1.2311

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.7664705E-05  (-0.5283938E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1011182 magnetization 

  free energy =  -0.179918238622E+04  energy without entropy=  -0.179918044590E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0384: real time      0.0384
    FORNL :  cpu time      0.5826: real time      0.5864
    FORCOR:  cpu time      0.1008: real time      0.1011
    FORHAR:  cpu time      0.0607: real time      0.0624
    MIXING:  cpu time      0.0027: real time      0.0027
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.18238622 eV

  energy  without entropy=    -1799.18044590  energy(sigma->0) =    -1799.18141606
 
 d Force =-0.6312887E-01[-0.120E+00,-0.647E-02]  d Energy =-0.6289542E-01-0.233E-03
 d Force =-0.1605301E+01[-0.186E+01,-0.135E+01]  d Ewald  =-0.1605331E+01 0.300E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.1026


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.958803    1.067315
  FORCE total and by dimension   18.486435    2.663946
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.182386  see above
  kinetic energy EKIN   =        10.909553
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.272834 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.011
    WAVPRE:  cpu time      0.2258: real time      0.2557
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135925.76 KBytes
  max/ min on nodes  :       7019.12       4312.30

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.6284: real time      8.7517


--------------------------------------- Iteration    707(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8430: real time      2.8632
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9667: real time      2.9879

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6095917E-01  (-0.1941186E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1007195 magnetization 

  free energy =  -0.179912141938E+04  energy without entropy=  -0.179911938494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2899: real time      0.2915
  RMM-DIIS:  cpu time      1.0232: real time      1.0305
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4935: real time      1.5035

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1547796E-02  (-0.1716384E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0999044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6591
  0.6591

  free energy =  -0.179912296718E+04  energy without entropy=  -0.179912100077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.2288: real time      1.2439
    ORTHCH:  cpu time      0.0567: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6404: real time      1.6583

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.4578542E-03  (-0.4628520E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0996382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7694
  0.7694  0.7694

  free energy =  -0.179912342503E+04  energy without entropy=  -0.179912143100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      0.8905: real time      0.8968
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2507: real time      1.2594

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.1124696E-04  (-0.4927740E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0996382 magnetization 

  free energy =  -0.179912343628E+04  energy without entropy=  -0.179912145155E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5875: real time      0.5909
    FORCOR:  cpu time      0.1012: 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  =     -1799.12343628 eV

  energy  without entropy=    -1799.12145155  energy(sigma->0) =    -1799.12244391
 
 d Force =-0.5917953E-01[-0.114E+00,-0.426E-02]  d Energy =-0.5894994E-01-0.230E-03
 d Force =-0.1657778E+01[-0.191E+01,-0.141E+01]  d Ewald  =-0.1657799E+01 0.211E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: 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     3.151773    1.075253
  FORCE total and by dimension   18.623922    2.633060
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.123436  see above
  kinetic energy EKIN   =        10.850797
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.272639 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.011
    WAVPRE:  cpu time      0.1858: real time      0.2195
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135926.22 KBytes
  max/ min on nodes  :       7019.62       4312.30

    ORTHCH:  cpu time      0.2421: real time      0.2434
     LOOP+:  cpu time      8.7121: real time      8.8208


--------------------------------------- Iteration    708(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.7387: real time      2.7591
       DOS:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8645: real time      2.8857

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5042320E-01  (-0.3335492E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0995507 magnetization 

  free energy =  -0.179907300183E+04  energy without entropy=  -0.179907104757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0833: real time      0.0849
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0235: real time      1.0307
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4586: real time      1.4696

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1753994E-02  (-0.1886050E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0992111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7112
  0.7112

  free energy =  -0.179907475582E+04  energy without entropy=  -0.179907265186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.2225: real time      1.2309
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6338: real time      1.6449

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4447504E-03  (-0.4386618E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0986325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7199
  0.7199  0.7199

  free energy =  -0.179907520057E+04  energy without entropy=  -0.179907316199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      0.8546: real time      0.8606
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2140: real time      1.2223

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.2651681E-04  (-0.5294766E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0986325 magnetization 

  free energy =  -0.179907522709E+04  energy without entropy=  -0.179907317136E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5843: real time      0.5877
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.07522709 eV

  energy  without entropy=    -1799.07317136  energy(sigma->0) =    -1799.07419923
 
 d Force =-0.4850568E-01[-0.102E+00, 0.482E-02]  d Energy =-0.4820919E-01-0.296E-03
 d Force =-0.1679657E+01[-0.192E+01,-0.144E+01]  d Ewald  =-0.1679661E+01 0.390E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0801: 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     3.439803    1.082020
  FORCE total and by dimension   18.741138    2.743407
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0003: real time      0.0143

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.075227  see above
  kinetic energy EKIN   =        10.802666
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.272561 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.009
    WAVPRE:  cpu time      0.1851: real time      0.2075
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135930.02 KBytes
  max/ min on nodes  :       7020.11       4312.41

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      8.5121: real time      8.6105


--------------------------------------- Iteration    709(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6973: real time      2.7171
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8228: real time      2.8435

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3344385E-01  (-0.2130678E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0986867 magnetization 

  free energy =  -0.179904175672E+04  energy without entropy=  -0.179903965704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0613
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2495: real time      0.2514
  RMM-DIIS:  cpu time      1.0770: real time      1.0841
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5083: real time      1.5183

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1392490E-02  (-0.1465169E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0975900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6821
  0.6821

  free energy =  -0.179904314921E+04  energy without entropy=  -0.179904119407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2373: real time      0.2390
  RMM-DIIS:  cpu time      1.2721: real time      1.2810
    ORTHCH:  cpu time      0.0738: real time      0.0742
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7079: real time      1.7199

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3572661E-03  (-0.3577282E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0972358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6230
  0.6230  0.6230

  free energy =  -0.179904350648E+04  energy without entropy=  -0.179904148781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2325: real time      0.2341
  RMM-DIIS:  cpu time      0.8305: real time      0.8367
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1918: real time      1.2005

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) :-0.2712208E-04  (-0.4135553E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0972358 magnetization 

  free energy =  -0.179904353360E+04  energy without entropy=  -0.179904152315E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5842: real time      0.5876
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.04353360 eV

  energy  without entropy=    -1799.04152315  energy(sigma->0) =    -1799.04252837
 
 d Force =-0.3198171E-01[-0.840E-01, 0.201E-01]  d Energy =-0.3169349E-01-0.288E-03
 d Force =-0.1673324E+01[-0.191E+01,-0.143E+01]  d Ewald  =-0.1673299E+01-0.242E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.634658    1.086743
  FORCE total and by dimension   18.822936    2.895391
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.043534  see above
  kinetic energy EKIN   =        10.770969
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.272565 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.1904: real time      0.2003
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135930.83 KBytes
  max/ min on nodes  :       7018.37       4312.62

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.5730: real time      8.6452


--------------------------------------- Iteration    710(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.8243: real time      2.8525
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9483: real time      2.9774

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1290951E-01  (-0.1993955E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0962795 magnetization 

  free energy =  -0.179903059697E+04  energy without entropy=  -0.179902867724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0628
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2420: real time      0.2438
  RMM-DIIS:  cpu time      1.0689: real time      1.0785
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4939: real time      1.5073

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1569198E-02  (-0.1667618E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0963839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6480
  0.6480

  free energy =  -0.179903216617E+04  energy without entropy=  -0.179903009162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2314: real time      0.2330
  RMM-DIIS:  cpu time      1.2463: real time      1.2558
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6582: real time      1.6705

 eigenvalue-minimisations  :  1825
 total energy-change (2. order) :-0.4506812E-03  (-0.4580951E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0959984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6117
  0.6117  0.6117

  free energy =  -0.179903261685E+04  energy without entropy=  -0.179903061320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2288: real time      0.2305
  RMM-DIIS:  cpu time      0.8412: real time      0.8479
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1986: real time      1.2077

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2171731E-04  (-0.4429187E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0959984 magnetization 

  free energy =  -0.179903263857E+04  energy without entropy=  -0.179903062496E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5842: real time      0.5877
    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  =     -1799.03263857 eV

  energy  without entropy=    -1799.03062496  energy(sigma->0) =    -1799.03163176
 
 d Force =-0.1119398E-01[-0.625E-01, 0.401E-01]  d Energy =-0.1089503E-01-0.299E-03
 d Force =-0.1644358E+01[-0.188E+01,-0.141E+01]  d Ewald  =-0.1644308E+01-0.501E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0917


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.723408    1.088771
  FORCE total and by dimension   18.858072    2.971472
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.032639  see above
  kinetic energy EKIN   =        10.759942
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.272697 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   283.171
 mean temperature <T/S>/<1/S>  :   283.171

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1953: real time      0.2247
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135927.27 KBytes
  max/ min on nodes  :       7019.44       4314.15

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.6470: real time      8.7658


--------------------------------------- Iteration    711(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7004: real time      2.7205
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8248: real time      2.8457

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1006752E-01  (-0.3405325E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0949399 magnetization 

  free energy =  -0.179904268437E+04  energy without entropy=  -0.179904071052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.0259: real time      1.0335
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4355: real time      1.4459

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1745241E-02  (-0.1867097E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0944478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6687
  0.6687

  free energy =  -0.179904442962E+04  energy without entropy=  -0.179904259494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.3033: real time      1.3154
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0491: real time      0.0494
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7121: real time      1.7269

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4318209E-03  (-0.4275076E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0943772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7309
  0.7309  0.7309

  free energy =  -0.179904486144E+04  energy without entropy=  -0.179904295438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.8472: real time      1.4060
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2051: real time      1.7663

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.2687519E-04  (-0.5343918E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0943772 magnetization 

  free energy =  -0.179904488831E+04  energy without entropy=  -0.179904299521E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0501
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5767: real time      0.5801
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.04488831 eV

  energy  without entropy=    -1799.04299521  energy(sigma->0) =    -1799.04394176
 
 d Force = 0.1192918E-01[-0.391E-01, 0.630E-01]  d Energy = 0.1224974E-01-0.321E-03
 d Force =-0.1600518E+01[-0.184E+01,-0.137E+01]  d Ewald  =-0.1600439E+01-0.793E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.702121    1.087725
  FORCE total and by dimension   18.839952    2.968303
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.044888  see above
  kinetic energy EKIN   =        10.771907
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.272982 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1905: real time      0.2006
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135925.54 KBytes
  max/ min on nodes  :       7019.96       4315.64

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.5126: real time      9.1401


--------------------------------------- Iteration    712(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.7210: real time      2.7406
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0027: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.8460: real time      2.8665

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3365670E-01  (-0.2339556E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0924931 magnetization 

  free energy =  -0.179907851814E+04  energy without entropy=  -0.179907677863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0609
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.0231: real time      1.0301
    ORTHCH:  cpu time      0.0546: real time      0.0553
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4350: real time      1.4451

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1486065E-02  (-0.1628643E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0933237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6465
  0.6465

  free energy =  -0.179908000421E+04  energy without entropy=  -0.179907808095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.2178: real time      1.2269
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6282: real time      1.6399

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3950177E-03  (-0.3999577E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0932873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6695
  0.6695  0.6695

  free energy =  -0.179908039922E+04  energy without entropy=  -0.179907856112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      0.8928: real time      0.8992
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2511: real time      1.2599

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.1579769E-04  (-0.4512554E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0932873 magnetization 

  free energy =  -0.179908041502E+04  energy without entropy=  -0.179907856498E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0512
    FORLOC:  cpu time      0.0384: real time      0.0387
    FORNL :  cpu time      0.5833: real time      0.5868
    FORCOR:  cpu time      0.1010: real time      0.1013
    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  =     -1799.08041502 eV

  energy  without entropy=    -1799.07856498  energy(sigma->0) =    -1799.07949000
 
 d Force = 0.3529461E-01[-0.161E-01, 0.867E-01]  d Energy = 0.3552671E-01-0.232E-03
 d Force =-0.1550713E+01[-0.179E+01,-0.131E+01]  d Ewald  =-0.1550610E+01-0.103E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: 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     3.581822    1.083854
  FORCE total and by dimension   18.772904    2.889608
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.080415  see above
  kinetic energy EKIN   =        10.807116
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.273299 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1822: real time      0.2314
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135927.33 KBytes
  max/ min on nodes  :       7018.94       4316.55

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      8.4933: real time      8.6128


--------------------------------------- Iteration    713(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8453: real time      2.8663
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0027: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.9699: real time      2.9918

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.5523941E-01  (-0.2386667E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0918409 magnetization 

  free energy =  -0.179913563864E+04  energy without entropy=  -0.179913382538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0807: real time      0.0853
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      1.0211: real time      1.0288
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4544: real time      1.4689

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1422016E-02  (-0.1590203E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0912868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6807
  0.6807

  free energy =  -0.179913706065E+04  energy without entropy=  -0.179913548804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.2228: real time      1.2321
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6333: real time      1.6454

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.3942261E-03  (-0.4007858E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0914544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7475
  0.7475  0.7475

  free energy =  -0.179913745488E+04  energy without entropy=  -0.179913578233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.8962: real time      0.9047
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2538: real time      1.2647

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.1214258E-04  (-0.4494263E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0914544 magnetization 

  free energy =  -0.179913746702E+04  energy without entropy=  -0.179913580387E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0703: real time      0.0706
    FORLOC:  cpu time      0.0396: real time      0.0397
    FORNL :  cpu time      0.5857: real time      0.5896
    FORCOR:  cpu time      0.1009: real time      0.1014
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.13746702 eV

  energy  without entropy=    -1799.13580387  energy(sigma->0) =    -1799.13663544
 
 d Force = 0.5678756E-01[ 0.453E-02, 0.109E+00]  d Energy = 0.5705200E-01-0.264E-03
 d Force =-0.1503395E+01[-0.174E+01,-0.126E+01]  d Ewald  =-0.1503281E+01-0.113E-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     3.385401    1.077812
  FORCE total and by dimension   18.668259    2.741132
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.137467  see above
  kinetic energy EKIN   =        10.863724
  kin. lattice  EKIN_LAT=         0.000000  (temperature  281.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.273743 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1898: real time      0.2012
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135938.66 KBytes
  max/ min on nodes  :       7019.86       4316.83

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.6768: real time      8.7569


--------------------------------------- Iteration    714(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0586
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8511: real time      2.8723
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9743: real time      2.9965

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7351118E-01  (-0.2029621E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0891781 magnetization 

  free energy =  -0.179921096606E+04  energy without entropy=  -0.179920951744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0128
    EDDIAG:  cpu time      0.2292: real time      0.2309
  RMM-DIIS:  cpu time      1.0260: real time      1.0335
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4377: real time      1.4487

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1381313E-02  (-0.1540310E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0903387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7332
  0.7332

  free energy =  -0.179921234738E+04  energy without entropy=  -0.179921065945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      1.2612: real time      1.2705
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6719: real time      1.6839

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.3824960E-03  (-0.3886696E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0902923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6961
  0.6961  0.6961

  free energy =  -0.179921272987E+04  energy without entropy=  -0.179921114650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8406: real time      0.8472
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1974: real time      1.2064

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.1570526E-04  (-0.4185530E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.0902923 magnetization 

  free energy =  -0.179921274558E+04  energy without entropy=  -0.179921115725E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0521: real time      0.0524
    FORLOC:  cpu time      0.0471: real time      0.0473
    FORNL :  cpu time      0.5832: real time      0.5865
    FORCOR:  cpu time      0.1011: real time      0.1016
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.21274558 eV

  energy  without entropy=    -1799.21115725  energy(sigma->0) =    -1799.21195141
 
 d Force = 0.7497828E-01[ 0.217E-01, 0.128E+00]  d Energy = 0.7527856E-01-0.300E-03
 d Force =-0.1465772E+01[-0.171E+01,-0.122E+01]  d Ewald  =-0.1465665E+01-0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: real time      0.0862


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.147428    1.070230
  FORCE total and by dimension   18.536929    2.535129
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.212746  see above
  kinetic energy EKIN   =        10.938460
  kin. lattice  EKIN_LAT=         0.000000  (temperature  283.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.274285 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1863: real time      0.2356
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135926.69 KBytes
  max/ min on nodes  :       7018.65       4315.24

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.6305: real time      8.7526


--------------------------------------- Iteration    715(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7798: real time      2.8001
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9034: real time      2.9246

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.8747709E-01  (-0.2250171E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0884490 magnetization 

  free energy =  -0.179930020696E+04  energy without entropy=  -0.179929871177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0831: real time      0.0844
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2343: real time      0.2358
  RMM-DIIS:  cpu time      1.0238: real time      1.0314
    ORTHCH:  cpu time      0.0556: real time      0.0560
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4616: real time      1.4728

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1403211E-02  (-0.1480879E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0883373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6669
  0.6669

  free energy =  -0.179930161017E+04  energy without entropy=  -0.179930029015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2342: real time      0.2360
  RMM-DIIS:  cpu time      1.2222: real time      1.2314
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6384: real time      1.6503

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3435993E-03  (-0.3538366E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0885028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6236
  0.6236  0.6236

  free energy =  -0.179930195377E+04  energy without entropy=  -0.179930056470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2356: real time      0.2371
  RMM-DIIS:  cpu time      0.8291: real time      0.8347
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.1922: real time      1.2002

 eigenvalue-minimisations  :  1171
 total energy-change (2. order) :-0.2131423E-04  (-0.4045462E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.0885028 magnetization 

  free energy =  -0.179930197509E+04  energy without entropy=  -0.179930057970E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5879: real time      0.5913
    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  =     -1799.30197509 eV

  energy  without entropy=    -1799.30057970  energy(sigma->0) =    -1799.30127739
 
 d Force = 0.8892471E-01[ 0.344E-01, 0.143E+00]  d Energy = 0.8922951E-01-0.305E-03
 d Force =-0.1442877E+01[-0.170E+01,-0.119E+01]  d Ewald  =-0.1442765E+01-0.112E-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     3.070608    1.061963
  FORCE total and by dimension   18.393732    2.399904
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.301975  see above
  kinetic energy EKIN   =        11.027120
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.274855 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1898: real time      0.2026
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135947.18 KBytes
  max/ min on nodes  :       7019.27       4317.18

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.5434: real time      8.6175


--------------------------------------- Iteration    716(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8025: real time      2.8232
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9263: real time      2.9478

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9678204E-01  (-0.2494110E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0860217 magnetization 

  free energy =  -0.179939873581E+04  energy without entropy=  -0.179939751182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2299: real time      0.2316
  RMM-DIIS:  cpu time      1.0203: real time      1.0278
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4323: real time      1.4426

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1466528E-02  (-0.1560206E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0873159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6224
  0.6224

  free energy =  -0.179940020234E+04  energy without entropy=  -0.179939884532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0204: real time      0.0205
    EDDIAG:  cpu time      0.2795: real time      0.2811
  RMM-DIIS:  cpu time      1.2160: real time      1.2248
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6847: real time      1.6962

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3459006E-03  (-0.3580437E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0875832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6285
  0.6285  0.6285

  free energy =  -0.179940054824E+04  energy without entropy=  -0.179939924775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      0.8306: real time      0.8368
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1878: real time      1.1963

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.1675818E-04  (-0.4293878E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.0875832 magnetization 

  free energy =  -0.179940056500E+04  energy without entropy=  -0.179939927372E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5858: real time      0.5893
    FORCOR:  cpu time      0.1006: 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  =     -1799.40056500 eV

  energy  without entropy=    -1799.39927372  energy(sigma->0) =    -1799.39991936
 
 d Force = 0.9831440E-01[ 0.426E-01, 0.154E+00]  d Energy = 0.9858991E-01-0.276E-03
 d Force =-0.1436944E+01[-0.170E+01,-0.117E+01]  d Ewald  =-0.1436851E+01-0.926E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0899


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.027906    1.053600
  FORCE total and by dimension   18.248896    2.368869
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.400565  see above
  kinetic energy EKIN   =        11.125175
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.275390 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1817: real time      0.2300
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135941.62 KBytes
  max/ min on nodes  :       7017.88       4318.36

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.5673: real time      8.6913


--------------------------------------- Iteration    717(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7918: real time      2.8416
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9176: real time      2.9685

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.1016639E+00  (-0.3065330E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0853217 magnetization 

  free energy =  -0.179950221210E+04  energy without entropy=  -0.179950103586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0624
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.0365: real time      1.0435
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0733: real time      0.0736
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4716: real time      1.4821

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1588070E-02  (-0.1756038E-02)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0856461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6374
  0.6374

  free energy =  -0.179950380017E+04  energy without entropy=  -0.179950275399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2864: real time      0.2883
  RMM-DIIS:  cpu time      1.2171: real time      1.2257
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6855: real time      1.6971

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3799156E-03  (-0.3926341E-03)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0859872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7676
  0.7676  0.7676

  free energy =  -0.179950418009E+04  energy without entropy=  -0.179950308245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2304: real time      0.2318
  RMM-DIIS:  cpu time      0.8768: real time      0.8831
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2353: real time      1.2438

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.4401314E-05  (-0.5034747E-04)
 number of electron    1199.9999963 magnetization 
 augmentation part      -32.0859872 magnetization 

  free energy =  -0.179950418449E+04  energy without entropy=  -0.179950307191E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0514
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5843: real time      0.5878
    FORCOR:  cpu time      0.1000: real time      0.1003
    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  =     -1799.50418449 eV

  energy  without entropy=    -1799.50307191  energy(sigma->0) =    -1799.50362820
 
 d Force = 0.1033553E+00[ 0.465E-01, 0.160E+00]  d Energy = 0.1036195E+00-0.264E-03
 d Force =-0.1447590E+01[-0.172E+01,-0.118E+01]  d Ewald  =-0.1447503E+01-0.869E-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     2.961976    1.045858
  FORCE total and by dimension   18.114790    2.316154
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.504184  see above
  kinetic energy EKIN   =        11.228302
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.275883 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1890: real time      0.2007
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135952.09 KBytes
  max/ min on nodes  :       7017.23       4319.68

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.6511: real time      8.7539


--------------------------------------- Iteration    718(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.7189: real time      2.7388
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8411: real time      2.8619

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1022255E+00  (-0.2596253E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0832975 magnetization 

  free energy =  -0.179960640557E+04  energy without entropy=  -0.179960546610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2363: real time      0.2379
  RMM-DIIS:  cpu time      1.0301: real time      1.0371
    ORTHCH:  cpu time      0.1239: real time      0.1245
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0624: real time      0.0636
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5273: real time      1.5383

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1907701E-02  (-0.2096246E-02)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0849813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6439
  0.6439

  free energy =  -0.179960831327E+04  energy without entropy=  -0.179960724154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0619: real time      0.0624
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2383: real time      0.2398
  RMM-DIIS:  cpu time      1.2378: real time      1.2462
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6586: real time      1.6696

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5511276E-03  (-0.5612996E-03)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0854165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7395
  0.7395  0.7395

  free energy =  -0.179960886440E+04  energy without entropy=  -0.179960784022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2385: real time      0.2402
  RMM-DIIS:  cpu time      0.9169: real time      0.9234
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2848: real time      1.2939

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.1537937E-04  (-0.6000649E-04)
 number of electron    1199.9999968 magnetization 
 augmentation part      -32.0854165 magnetization 

  free energy =  -0.179960887978E+04  energy without entropy=  -0.179960787450E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5853: real time      0.5885
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.60887978 eV

  energy  without entropy=    -1799.60787450  energy(sigma->0) =    -1799.60837714
 
 d Force = 0.1045166E+00[ 0.468E-01, 0.162E+00]  d Energy = 0.1046953E+00-0.179E-03
 d Force =-0.1472236E+01[-0.175E+01,-0.119E+01]  d Ewald  =-0.1472168E+01-0.685E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0786: real time      0.0945


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.868450    1.038677
  FORCE total and by dimension   17.990416    2.236669
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.608880  see above
  kinetic energy EKIN   =        11.332628
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.276252 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1838: real time      0.2227
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135951.05 KBytes
  max/ min on nodes  :       7018.38       4319.24

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.6525: real time      8.7695


--------------------------------------- Iteration    719(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7015: real time      2.7216
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8272: real time      2.8481

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1004929E+00  (-0.3233413E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0835527 magnetization 

  free energy =  -0.179970935730E+04  energy without entropy=  -0.179970842602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.0224: real time      1.0298
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4355: real time      1.4455

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1904328E-02  (-0.2090278E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0838563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6720
  0.6720

  free energy =  -0.179971126163E+04  energy without entropy=  -0.179971045290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2329: real time      0.2344
  RMM-DIIS:  cpu time      1.2565: real time      1.2681
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6697: real time      1.6839

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5475892E-03  (-0.5501831E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0840762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7644
  0.7644  0.7644

  free energy =  -0.179971180922E+04  energy without entropy=  -0.179971096479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0730: real time      0.0735
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      0.9029: real time      0.9097
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2765: real time      1.2857

 eigenvalue-minimisations  :  1276
 total energy-change (2. order) :-0.2216312E-04  (-0.6255797E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0840762 magnetization 

  free energy =  -0.179971183138E+04  energy without entropy=  -0.179971096552E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5852: real time      0.5889
    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  =     -1799.71183138 eV

  energy  without entropy=    -1799.71096552  energy(sigma->0) =    -1799.71139845
 
 d Force = 0.1026734E+00[ 0.444E-01, 0.161E+00]  d Energy = 0.1029516E+00-0.278E-03
 d Force =-0.1506818E+01[-0.179E+01,-0.122E+01]  d Ewald  =-0.1506758E+01-0.597E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0880


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.748734    1.032157
  FORCE total and by dimension   17.877488    2.161815
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.711831  see above
  kinetic energy EKIN   =        11.435150
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.87 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.276682 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2390: real time      0.2515
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135956.62 KBytes
  max/ min on nodes  :       7018.15       4318.70

    ORTHCH:  cpu time      0.2409: real time      0.2423
     LOOP+:  cpu time      8.6196: real time      8.7074


--------------------------------------- Iteration    720(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7532: real time      2.7740
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8777: real time      2.8993

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.9672680E-01  (-0.3021147E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0820513 magnetization 

  free energy =  -0.179980853602E+04  energy without entropy=  -0.179980781142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0812
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2321: real time      0.2336
  RMM-DIIS:  cpu time      1.0236: real time      1.0309
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4555: real time      1.4693

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1627725E-02  (-0.1786033E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0833456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7082
  0.7082

  free energy =  -0.179981016374E+04  energy without entropy=  -0.179980934935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2311: real time      0.2325
  RMM-DIIS:  cpu time      1.2492: real time      1.2591
    ORTHCH:  cpu time      0.0876: real time      0.0880
       DOS:  cpu time      0.0072: real time      0.0072
    CHARGE:  cpu time      0.0609: real time      0.0613
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7089: real time      1.7216

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4397395E-03  (-0.4398750E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0837834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7431
  0.7431  0.7431

  free energy =  -0.179981060348E+04  energy without entropy=  -0.179980981198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0618
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      0.8677: real time      0.8742
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2294: real time      1.2382

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.2189200E-04  (-0.5245338E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0837834 magnetization 

  free energy =  -0.179981062538E+04  energy without entropy=  -0.179980985140E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6036: real time      0.6069
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.81062538 eV

  energy  without entropy=    -1799.80985140  energy(sigma->0) =    -1799.81023839
 
 d Force = 0.9851072E-01[ 0.397E-01, 0.157E+00]  d Energy = 0.9879399E-01-0.283E-03
 d Force =-0.1545937E+01[-0.183E+01,-0.126E+01]  d Ewald  =-0.1545866E+01-0.703E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     2.852889    1.025964
  FORCE total and by dimension   17.770224    2.419816
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.810625  see above
  kinetic energy EKIN   =        11.533537
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.277089 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   287.364
 mean temperature <T/S>/<1/S>  :   287.364

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1936: real time      0.2225
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135949.48 KBytes
  max/ min on nodes  :       7017.00       4320.55

    ORTHCH:  cpu time      0.2240: real time      0.2254
     LOOP+:  cpu time      8.6401: real time      8.7378


--------------------------------------- Iteration    721(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7631: real time      2.7829
       DOS:  cpu time      0.0010: real time      0.0011
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8888: real time      2.9094

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9072279E-01  (-0.2252002E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0822810 magnetization 

  free energy =  -0.179990132628E+04  energy without entropy=  -0.179990061521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.0376: real time      1.0448
    ORTHCH:  cpu time      0.0824: real time      0.0828
       DOS:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4780: real time      1.4880

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1464661E-02  (-0.1581521E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0827535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6851
  0.6851

  free energy =  -0.179990279094E+04  energy without entropy=  -0.179990214237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2316: real time      0.2350
  RMM-DIIS:  cpu time      1.2184: real time      1.2268
    ORTHCH:  cpu time      0.0566: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6319: real time      1.6452

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.3806430E-03  (-0.3825402E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0830656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6967
  0.6967  0.6967

  free energy =  -0.179990317158E+04  energy without entropy=  -0.179990250745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2309
  RMM-DIIS:  cpu time      0.8490: real time      0.8550
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2063: real time      1.2145

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.2083938E-04  (-0.4528313E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0830656 magnetization 

  free energy =  -0.179990319242E+04  energy without entropy=  -0.179990251551E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.5871: real time      0.5904
    FORCOR:  cpu time      0.1029: real time      0.1038
    FORHAR:  cpu time      0.0778: real time      0.0782
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.90319242 eV

  energy  without entropy=    -1799.90251551  energy(sigma->0) =    -1799.90285397
 
 d Force = 0.9228484E-01[ 0.329E-01, 0.152E+00]  d Energy = 0.9256704E-01-0.282E-03
 d Force =-0.1584403E+01[-0.188E+01,-0.129E+01]  d Ewald  =-0.1584338E+01-0.643E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: 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     2.948735    1.019932
  FORCE total and by dimension   17.665737    2.678622
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.903192  see above
  kinetic energy EKIN   =        11.625711
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.277482 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2299: real time      0.2403
    FEWALD:  cpu time      0.0150: real time      0.0150

 real space projection operators:
  total allocation   :     135940.31 KBytes
  max/ min on nodes  :       7016.58       4320.12

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.6285: real time      8.7023


--------------------------------------- Iteration    722(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7916: real time      2.8125
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9169: real time      2.9386

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.8247178E-01  (-0.2133292E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0816944 magnetization 

  free energy =  -0.179998564336E+04  energy without entropy=  -0.179998504708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.0833
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2300
  RMM-DIIS:  cpu time      1.0262: real time      1.0335
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4588: real time      1.4701

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1579692E-02  (-0.1686996E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0827640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6647
  0.6647

  free energy =  -0.179998722305E+04  energy without entropy=  -0.179998658645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2301: real time      0.2315
  RMM-DIIS:  cpu time      1.2294: real time      1.2382
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6402: real time      1.6518

 eigenvalue-minimisations  :  1823
 total energy-change (2. order) :-0.4552700E-03  (-0.4582827E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0832330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6825
  0.6825  0.6825

  free energy =  -0.179998767832E+04  energy without entropy=  -0.179998705466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.8480: real time      0.8538
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2059: real time      1.2141

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.2105324E-04  (-0.4556938E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0832330 magnetization 

  free energy =  -0.179998769938E+04  energy without entropy=  -0.179998708636E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5837: real time      0.5869
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.98769938 eV

  energy  without entropy=    -1799.98708636  energy(sigma->0) =    -1799.98739287
 
 d Force = 0.8422300E-01[ 0.244E-01, 0.144E+00]  d Energy = 0.8450696E-01-0.284E-03
 d Force =-0.1616895E+01[-0.191E+01,-0.132E+01]  d Ewald  =-0.1616820E+01-0.747E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0804


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.992154    1.013718
  FORCE total and by dimension   17.558115    2.835688
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.987699  see above
  kinetic energy EKIN   =        11.709820
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.277879 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1892: real time      0.2033
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135942.20 KBytes
  max/ min on nodes  :       7017.14       4320.20

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.5682: real time      8.6453


--------------------------------------- Iteration    723(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8250: real time      2.8451
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9492: real time      2.9703

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7211672E-01  (-0.3649275E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0817929 magnetization 

  free energy =  -0.180005979504E+04  energy without entropy=  -0.180005923100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      1.0876: real time      1.0949
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4982: real time      1.5082

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1989384E-02  (-0.2098244E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0825493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6610
  0.6610

  free energy =  -0.180006178443E+04  energy without entropy=  -0.180006124889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2314: real time      0.2333
  RMM-DIIS:  cpu time      1.2224: real time      1.2382
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6346: real time      1.6533

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5424020E-03  (-0.5400142E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0829210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6956
  0.6956  0.6956

  free energy =  -0.180006232683E+04  energy without entropy=  -0.180006178155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      0.8754: real time      0.8818
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2339: real time      1.2426

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.3430546E-04  (-0.5978207E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.0829210 magnetization 

  free energy =  -0.180006236114E+04  energy without entropy=  -0.180006180694E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5892: real time      0.5927
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.06236114 eV

  energy  without entropy=    -1800.06180694  energy(sigma->0) =    -1800.06208404
 
 d Force = 0.7434746E-01[ 0.140E-01, 0.135E+00]  d Energy = 0.7466176E-01-0.314E-03
 d Force =-0.1639073E+01[-0.193E+01,-0.135E+01]  d Ewald  =-0.1638985E+01-0.878E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.965810    1.007205
  FORCE total and by dimension   17.445307    2.888779
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.062361  see above
  kinetic energy EKIN   =        11.784047
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.278314 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2194: real time      0.2591
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135940.47 KBytes
  max/ min on nodes  :       7015.10       4318.75

    ORTHCH:  cpu time      0.2240: real time      0.2256
     LOOP+:  cpu time      8.6938: real time      8.8059


--------------------------------------- Iteration    724(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.9711: real time      2.9947
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0141: real time      0.0142
    --------------------------------------------
      LOOP:  cpu time      3.1078: real time      3.1323

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.6038620E-01  (-0.2924754E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0819738 magnetization 

  free energy =  -0.180012271303E+04  energy without entropy=  -0.180012219771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0718: real time      0.0731
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.0221: real time      1.0294
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      1.4498: real time      1.4605

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1735584E-02  (-0.1832871E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0829278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6190
  0.6190

  free energy =  -0.180012444861E+04  energy without entropy=  -0.180012391059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.2213: real time      1.2303
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6310: real time      1.6426

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4681269E-03  (-0.4660323E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0833959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6589
  0.6589  0.6589

  free energy =  -0.180012491674E+04  energy without entropy=  -0.180012438653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      0.8625: real time      0.8692
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2187: real time      1.2278

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.2942971E-04  (-0.5236851E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0833959 magnetization 

  free energy =  -0.180012494617E+04  energy without entropy=  -0.180012442287E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5855: real time      0.5892
    FORCOR:  cpu time      0.1015: real time      0.1027
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.12494617 eV

  energy  without entropy=    -1800.12442287  energy(sigma->0) =    -1800.12468452
 
 d Force = 0.6232357E-01[ 0.135E-02, 0.123E+00]  d Energy = 0.6258503E-01-0.261E-03
 d Force =-0.1646955E+01[-0.194E+01,-0.135E+01]  d Ewald  =-0.1646870E+01-0.849E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0839


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.047779    1.000941
  FORCE total and by dimension   17.336804    2.840531
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.124946  see above
  kinetic energy EKIN   =        11.846250
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.278696 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1853: real time      0.2189
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135944.41 KBytes
  max/ min on nodes  :       7013.69       4319.04

    ORTHCH:  cpu time      0.2233: real time      0.2248
     LOOP+:  cpu time      8.7464: real time      8.8549


--------------------------------------- Iteration    725(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7104: real time      2.7308
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8343: real time      2.8556

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.4617060E-01  (-0.3194332E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0831075 magnetization 

  free energy =  -0.180017108734E+04  energy without entropy=  -0.180017057191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2611: real time      0.2704
  RMM-DIIS:  cpu time      1.0221: real time      1.0292
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0522: real time      0.0526
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4670: real time      1.4847

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1799059E-02  (-0.1947385E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0834348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6365
  0.6365

  free energy =  -0.180017288640E+04  energy without entropy=  -0.180017240096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2289: real time      0.2308
  RMM-DIIS:  cpu time      1.2185: real time      1.2276
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6289: real time      1.6410

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4684272E-03  (-0.4678083E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0835845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7631
  0.7631  0.7631

  free energy =  -0.180017335483E+04  energy without entropy=  -0.180017286302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.8747: real time      0.8808
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2298: real time      1.2381

 eigenvalue-minimisations  :  1250
 total energy-change (2. order) :-0.2202600E-04  (-0.5645266E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0835845 magnetization 

  free energy =  -0.180017337685E+04  energy without entropy=  -0.180017287428E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5868: real time      0.5902
    FORCOR:  cpu time      0.1001: real time      0.1005
    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  =     -1800.17337685 eV

  energy  without entropy=    -1800.17287428  energy(sigma->0) =    -1800.17312557
 
 d Force = 0.4815217E-01[-0.133E-01, 0.110E+00]  d Energy = 0.4843068E-01-0.279E-03
 d Force =-0.1637141E+01[-0.193E+01,-0.135E+01]  d Ewald  =-0.1637053E+01-0.882E-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     3.161655    0.995386
  FORCE total and by dimension   17.240591    2.698696
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.173377  see above
  kinetic energy EKIN   =        11.894292
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.279085 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1878: real time      0.1978
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135943.09 KBytes
  max/ min on nodes  :       7013.55       4319.38

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.5039: real time      8.5842


--------------------------------------- Iteration    726(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7201: real time      2.7398
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8445: real time      2.8651

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3001470E-01  (-0.2945029E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0830970 magnetization 

  free energy =  -0.180020336953E+04  energy without entropy=  -0.180020286936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.0246: real time      1.0315
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4360: real time      1.4454

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1752940E-02  (-0.1882773E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0841466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6668
  0.6668

  free energy =  -0.180020512247E+04  energy without entropy=  -0.180020460643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2429: real time      0.2444
  RMM-DIIS:  cpu time      1.2701: real time      1.2788
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6935: real time      1.7052

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4700243E-03  (-0.4653421E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0845808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7546
  0.7546  0.7546

  free energy =  -0.180020559249E+04  energy without entropy=  -0.180020508237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2296: real time      0.2310
  RMM-DIIS:  cpu time      0.8721: real time      0.8783
    ORTHCH:  cpu time      0.0855: real time      0.0859
       DOS:  cpu time      0.0041: real time      0.0041
    --------------------------------------------
      LOOP:  cpu time      1.2629: real time      1.2715

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.3002428E-04  (-0.5636920E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0845808 magnetization 

  free energy =  -0.180020562252E+04  energy without entropy=  -0.180020511802E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0672: real time      0.0675
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5867: real time      0.5899
    FORCOR:  cpu time      0.1023: real time      0.1028
    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  =     -1800.20562252 eV

  energy  without entropy=    -1800.20511802  energy(sigma->0) =    -1800.20537027
 
 d Force = 0.3198773E-01[-0.301E-01, 0.941E-01]  d Energy = 0.3224566E-01-0.258E-03
 d Force =-0.1606212E+01[-0.190E+01,-0.132E+01]  d Ewald  =-0.1606141E+01-0.705E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: 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     3.216389    0.991083
  FORCE total and by dimension   17.166054    2.628903
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.205623  see above
  kinetic energy EKIN   =        11.926196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.279427 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1849: real time      0.2197
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135928.73 KBytes
  max/ min on nodes  :       7012.95       4317.97

    ORTHCH:  cpu time      0.2259: real time      0.2273
     LOOP+:  cpu time      8.5969: real time      8.7150


--------------------------------------- Iteration    727(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7326: real time      2.7528
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8563: real time      2.8778

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1236256E-01  (-0.2641959E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0846545 magnetization 

  free energy =  -0.180021795505E+04  energy without entropy=  -0.180021742454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0810
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.0220: real time      1.0293
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0513: real time      0.0521
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4467: real time      1.4613

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1754261E-02  (-0.1847282E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0851294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6698
  0.6698

  free energy =  -0.180021970931E+04  energy without entropy=  -0.180021918975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2270: real time      0.2287
  RMM-DIIS:  cpu time      1.2639: real time      1.2735
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6718: real time      1.6844

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4659759E-03  (-0.4628463E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0852515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6871
  0.6871  0.6871

  free energy =  -0.180022017529E+04  energy without entropy=  -0.180021965215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      0.8681: real time      0.8746
    ORTHCH:  cpu time      0.0845: real time      0.0849
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2531: real time      1.2620

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.3281736E-04  (-0.5284846E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0852515 magnetization 

  free energy =  -0.180022020810E+04  energy without entropy=  -0.180021968089E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6066: real time      0.6104
    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  =     -1800.22020810 eV

  energy  without entropy=    -1800.21968089  energy(sigma->0) =    -1800.21994450
 
 d Force = 0.1430996E-01[-0.480E-01, 0.766E-01]  d Energy = 0.1458559E-01-0.276E-03
 d Force =-0.1551352E+01[-0.184E+01,-0.127E+01]  d Ewald  =-0.1551306E+01-0.456E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0777: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.210719    0.988847
  FORCE total and by dimension   17.127337    2.621517
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.220208  see above
  kinetic energy EKIN   =        11.940470
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.279738 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.2024: real time      0.2131
    FEWALD:  cpu time      0.0143: real time      0.0143

 real space projection operators:
  total allocation   :     135935.02 KBytes
  max/ min on nodes  :       7013.50       4317.27

    ORTHCH:  cpu time      0.2522: real time      0.2537
     LOOP+:  cpu time      8.6415: real time      8.7209


--------------------------------------- Iteration    728(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7323: real time      2.7520
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8548: real time      2.8755

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6046737E-02  (-0.3088200E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0855896 magnetization 

  free energy =  -0.180021412855E+04  energy without entropy=  -0.180021354730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.0586: real time      1.0660
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0007: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4693: real time      1.4794

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1914621E-02  (-0.1992418E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0862674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6962
  0.6962

  free energy =  -0.180021604317E+04  energy without entropy=  -0.180021546235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.2303: real time      1.2395
    ORTHCH:  cpu time      0.0577: real time      0.0582
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6406: real time      1.6527

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5103929E-03  (-0.5039784E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0866115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6863
  0.6863  0.6863

  free energy =  -0.180021655356E+04  energy without entropy=  -0.180021597690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.8734: real time      0.8800
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2311: real time      1.2401

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.4137334E-04  (-0.5658659E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0866115 magnetization 

  free energy =  -0.180021659494E+04  energy without entropy=  -0.180021601822E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5832: real time      0.5866
    FORCOR:  cpu time      0.1005: real time      0.1011
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.21659494 eV

  energy  without entropy=    -1800.21601822  energy(sigma->0) =    -1800.21630658
 
 d Force =-0.3894617E-02[-0.662E-01, 0.584E-01]  d Energy =-0.3613168E-02-0.281E-03
 d Force =-0.1469515E+01[-0.175E+01,-0.119E+01]  d Ewald  =-0.1469501E+01-0.140E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0958


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.143845    0.989129
  FORCE total and by dimension   17.132221    2.565296
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.216595  see above
  kinetic energy EKIN   =        11.936602
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.279993 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1901: real time      0.2076
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135941.15 KBytes
  max/ min on nodes  :       7013.01       4317.53

    ORTHCH:  cpu time      0.2245: real time      0.2258
     LOOP+:  cpu time      8.5377: real time      8.6375


--------------------------------------- Iteration    729(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7325: real time      2.7526
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8571: real time      2.8781

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2407549E-01  (-0.3321972E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0875232 magnetization 

  free energy =  -0.180019247807E+04  energy without entropy=  -0.180019181726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0948
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      1.0251: real time      1.0322
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4662: real time      1.4769

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.2109439E-02  (-0.2190625E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0878337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6490
  0.6490

  free energy =  -0.180019458751E+04  energy without entropy=  -0.180019393966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2305: real time      0.2322
  RMM-DIIS:  cpu time      1.2208: real time      1.2294
    ORTHCH:  cpu time      0.0580: real time      0.0584
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6341: real time      1.6456

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5768268E-03  (-0.5726941E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0879863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6297
  0.6297  0.6297

  free energy =  -0.180019516434E+04  energy without entropy=  -0.180019451273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.8843: real time      0.8904
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2403: real time      1.2487

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.4408017E-04  (-0.6048646E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0879863 magnetization 

  free energy =  -0.180019520842E+04  energy without entropy=  -0.180019455273E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5838: real time      0.5873
    FORCOR:  cpu time      0.1005: real time      0.1008
    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  =     -1800.19520842 eV

  energy  without entropy=    -1800.19455273  energy(sigma->0) =    -1800.19488058
 
 d Force =-0.2164613E-01[-0.837E-01, 0.404E-01]  d Energy =-0.2138652E-01-0.260E-03
 d Force =-0.1358587E+01[-0.163E+01,-0.108E+01]  d Ewald  =-0.1358612E+01 0.248E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.019698    0.992027
  FORCE total and by dimension   17.182408    2.462619
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.195208  see above
  kinetic energy EKIN   =        11.915048
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.280161 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1882: real time      0.2011
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135942.59 KBytes
  max/ min on nodes  :       7012.41       4319.11

    ORTHCH:  cpu time      0.2708: real time      0.2722
     LOOP+:  cpu time      8.5854: real time      8.6604


--------------------------------------- Iteration    730(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0734: real time      0.0740
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8019: real time      2.8216
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9388: real time      2.9593

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4005353E-01  (-0.2980688E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0893110 magnetization 

  free energy =  -0.180015511081E+04  energy without entropy=  -0.180015433205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2313: real time      0.2327
  RMM-DIIS:  cpu time      1.0338: real time      1.0408
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4463: real time      1.4560

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1997242E-02  (-0.2080000E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0896692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5776
  0.5776

  free energy =  -0.180015710805E+04  energy without entropy=  -0.180015632298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.2292: real time      1.2378
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6390: real time      1.6503

 eigenvalue-minimisations  :  1821
 total energy-change (2. order) :-0.5778058E-03  (-0.5767468E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0898027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6390
  0.6390  0.6390

  free energy =  -0.180015768586E+04  energy without entropy=  -0.180015690479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2323: real time      0.2338
  RMM-DIIS:  cpu time      0.8722: real time      0.8785
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2322: real time      1.2407

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.3535807E-04  (-0.5742695E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0898027 magnetization 

  free energy =  -0.180015772121E+04  energy without entropy=  -0.180015694081E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0668: real time      0.0671
    FORLOC:  cpu time      0.0556: real time      0.0558
    FORNL :  cpu time      0.5873: real time      0.5912
    FORCOR:  cpu time      0.1013: real time      0.1018
    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  =     -1800.15772121 eV

  energy  without entropy=    -1800.15694081  energy(sigma->0) =    -1800.15733101
 
 d Force =-0.3770625E-01[-0.991E-01, 0.237E-01]  d Energy =-0.3748721E-01-0.219E-03
 d Force =-0.1217089E+01[-0.149E+01,-0.947E+00]  d Ewald  =-0.1217161E+01 0.725E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0747: real time      0.0900


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.842687    0.997387
  FORCE total and by dimension   17.275256    2.657564
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0004: real time      0.0004

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.157721  see above
  kinetic energy EKIN   =        11.877493
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.280228 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   306.492
 mean temperature <T/S>/<1/S>  :   306.492

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1957: real time      0.2185
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135942.36 KBytes
  max/ min on nodes  :       7012.86       4321.35

    ORTHCH:  cpu time      0.2683: real time      0.2698
     LOOP+:  cpu time      8.6838: real time      8.7833


--------------------------------------- Iteration    731(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8831: real time      2.9033
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0080: real time      3.0291

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.5302071E-01  (-0.3531851E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0912059 magnetization 

  free energy =  -0.180010466515E+04  energy without entropy=  -0.180010370169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0627
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0268: real time      1.0339
    ORTHCH:  cpu time      0.0578: real time      0.0580
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4398: real time      1.4504

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1961382E-02  (-0.2092171E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0914225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6037
  0.6037

  free energy =  -0.180010662653E+04  energy without entropy=  -0.180010569476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.2352: real time      1.2441
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6446: real time      1.6561

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5301227E-03  (-0.5275202E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0915325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7664
  0.7664  0.7664

  free energy =  -0.180010715665E+04  energy without entropy=  -0.180010621846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2281: real time      0.2295
  RMM-DIIS:  cpu time      0.8771: real time      0.8834
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2344: real time      1.2431

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.2656464E-04  (-0.6211127E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.0915325 magnetization 

  free energy =  -0.180010718322E+04  energy without entropy=  -0.180010623465E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5861: real time      0.5895
    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  =     -1800.10718322 eV

  energy  without entropy=    -1800.10623465  energy(sigma->0) =    -1800.10670893
 
 d Force =-0.5075016E-01[-0.111E+00, 0.952E-02]  d Energy =-0.5053800E-01-0.212E-03
 d Force =-0.1045343E+01[-0.131E+01,-0.781E+00]  d Ewald  =-0.1045458E+01 0.115E-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     2.982709    1.004711
  FORCE total and by dimension   17.402107    2.826280
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.107183  see above
  kinetic energy EKIN   =        11.826938
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.280246 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1895: real time      0.2000
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135940.31 KBytes
  max/ min on nodes  :       7010.81       4321.30

    ORTHCH:  cpu time      0.2235: real time      0.2250
     LOOP+:  cpu time      8.6723: real time      8.7452


--------------------------------------- Iteration    732(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.9333: real time      2.9560
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0029: real time      0.0029
    --------------------------------------------
      LOOP:  cpu time      3.0576: real time      3.0812

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.6177545E-01  (-0.2411850E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0931470 magnetization 

  free energy =  -0.180004538121E+04  energy without entropy=  -0.180004421040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0219: real time      1.0290
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4346: real time      1.4444

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1596896E-02  (-0.1703728E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0934747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5999
  0.5999

  free energy =  -0.180004697810E+04  energy without entropy=  -0.180004581187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      1.2326: real time      1.2424
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6415: real time      1.6540

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.4507150E-03  (-0.4515459E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0935729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7296
  0.7296  0.7296

  free energy =  -0.180004742882E+04  energy without entropy=  -0.180004626645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      0.8491: real time      0.8553
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2058: real time      1.2142

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.2217389E-04  (-0.4910576E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.0935729 magnetization 

  free energy =  -0.180004745099E+04  energy without entropy=  -0.180004628354E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5846: real time      0.5879
    FORCOR:  cpu time      0.1002: real time      0.1049
    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  =     -1800.04745099 eV

  energy  without entropy=    -1800.04628354  energy(sigma->0) =    -1800.04686727
 
 d Force =-0.5994072E-01[-0.119E+00,-0.860E-03]  d Energy =-0.5973223E-01-0.208E-03
 d Force =-0.8453794E+00[-0.110E+01,-0.587E+00]  d Ewald  =-0.8455206E+00 0.141E-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     3.094318    1.012979
  FORCE total and by dimension   17.545307    2.931756
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.047451  see above
  kinetic energy EKIN   =        11.767204
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.280247 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1852: real time      0.2186
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135936.97 KBytes
  max/ min on nodes  :       7010.92       4322.98

    ORTHCH:  cpu time      0.2241: real time      0.2253
     LOOP+:  cpu time      8.6787: real time      8.7891


--------------------------------------- Iteration    733(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7194: real time      2.7388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8443: real time      2.8645

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.6694730E-01  (-0.2737685E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0953604 magnetization 

  free energy =  -0.179998048152E+04  energy without entropy=  -0.179997904577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2343: real time      0.2358
  RMM-DIIS:  cpu time      1.0692: real time      1.0763
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4855: real time      1.4954

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1634631E-02  (-0.1724435E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0954988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6622
  0.6622

  free energy =  -0.179998211615E+04  energy without entropy=  -0.179998069780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2369: real time      0.2385
  RMM-DIIS:  cpu time      1.2160: real time      1.2244
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6334: real time      1.6446

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4232403E-03  (-0.4204195E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0955262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7031
  0.7031  0.7031

  free energy =  -0.179998253939E+04  energy without entropy=  -0.179998111120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2891: real time      0.2909
  RMM-DIIS:  cpu time      0.8582: real time      0.8640
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2760: real time      1.2844

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3003600E-04  (-0.5011840E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0955262 magnetization 

  free energy =  -0.179998256943E+04  energy without entropy=  -0.179998113538E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5878: real time      0.5911
    FORCOR:  cpu time      0.1011: 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  =     -1799.98256943 eV

  energy  without entropy=    -1799.98113538  energy(sigma->0) =    -1799.98185240
 
 d Force =-0.6504547E-01[-0.123E+00,-0.720E-02]  d Energy =-0.6488157E-01-0.164E-03
 d Force =-0.6217360E+00[-0.875E+00,-0.368E+00]  d Ewald  =-0.6219030E+00 0.167E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.137326    1.021287
  FORCE total and by dimension   17.689214    2.970234
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.982569  see above
  kinetic energy EKIN   =        11.702349
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.280221 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1900: real time      0.2012
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135931.64 KBytes
  max/ min on nodes  :       7010.85       4318.96

    ORTHCH:  cpu time      0.2242: real time      0.2254
     LOOP+:  cpu time      8.5863: real time      8.6579


--------------------------------------- Iteration    734(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7529: real time      2.7731
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0028: real time      0.0028
    --------------------------------------------
      LOOP:  cpu time      2.8788: real time      2.8999

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.6827109E-01  (-0.2190998E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0971554 magnetization 

  free energy =  -0.179991426830E+04  energy without entropy=  -0.179991253632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0798: real time      0.0840
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.0959: real time      1.1095
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0605: real time      0.0608
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5349: real time      1.5547

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1606999E-02  (-0.1680079E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0975701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7170
  0.7170

  free energy =  -0.179991587530E+04  energy without entropy=  -0.179991411816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0874
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.3671: real time      1.3763
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.8036: real time      1.8172

 eigenvalue-minimisations  :  1821
 total energy-change (2. order) :-0.4533407E-03  (-0.4497660E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0976770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6781
  0.6781  0.6781

  free energy =  -0.179991632864E+04  energy without entropy=  -0.179991457906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8374: real time      0.8433
    ORTHCH:  cpu time      0.0902: real time      0.0906
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2274: real time      1.2357

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.3268458E-04  (-0.4586632E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0976770 magnetization 

  free energy =  -0.179991636132E+04  energy without entropy=  -0.179991460648E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0529: real time      0.0532
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5873: real time      0.5911
    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  =     -1799.91636132 eV

  energy  without entropy=    -1799.91460648  energy(sigma->0) =    -1799.91548390
 
 d Force =-0.6637729E-01[-0.123E+00,-0.955E-02]  d Energy =-0.6620811E-01-0.169E-03
 d Force =-0.3810061E+00[-0.631E+00,-0.131E+00]  d Ewald  =-0.3811769E+00 0.171E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: 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     3.109244    1.028718
  FORCE total and by dimension   17.817911    2.939068
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.916361  see above
  kinetic energy EKIN   =        11.636115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.07 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.280246 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1837: real time      0.2196
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135937.41 KBytes
  max/ min on nodes  :       7014.13       4317.16

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.7873: real time      8.9068


--------------------------------------- Iteration    735(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7904: real time      2.8108
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.9162: real time      2.9375

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6657264E-01  (-0.2842754E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0993858 magnetization 

  free energy =  -0.179984975600E+04  energy without entropy=  -0.179984766056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      1.0302: real time      1.0382
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4418: real time      1.4528

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1704221E-02  (-0.1780274E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0995629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6944
  0.6944

  free energy =  -0.179985146022E+04  energy without entropy=  -0.179984936374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      1.2276: real time      1.2370
    ORTHCH:  cpu time      0.0840: real time      0.0998
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0532: real time      0.0535
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6654: real time      1.6930

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4599835E-03  (-0.4576304E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0996346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6398
  0.6398  0.6398

  free energy =  -0.179985192020E+04  energy without entropy=  -0.179984981817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      0.8448: real time      0.8510
    ORTHCH:  cpu time      0.0568: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2044: real time      1.2130

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.3417756E-04  (-0.4875845E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0996346 magnetization 

  free energy =  -0.179985195438E+04  energy without entropy=  -0.179984984754E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5857: real time      0.5891
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.85195438 eV

  energy  without entropy=    -1799.84984754  energy(sigma->0) =    -1799.85090096
 
 d Force =-0.6461323E-01[-0.121E+00,-0.872E-02]  d Energy =-0.6440694E-01-0.206E-03
 d Force =-0.1318835E+00[-0.380E+00, 0.117E+00]  d Ewald  =-0.1320403E+00 0.157E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     3.012549    1.034779
  FORCE total and by dimension   17.922894    2.840520
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.851954  see above
  kinetic energy EKIN   =        11.571579
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.280375 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1829: real time      0.2910
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135940.14 KBytes
  max/ min on nodes  :       7011.38       4318.09

    ORTHCH:  cpu time      0.2253: real time      0.2267
     LOOP+:  cpu time      8.5659: real time      8.7560


--------------------------------------- Iteration    736(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7209: real time      2.7413
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8451: real time      2.8664

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.6282649E-01  (-0.2539265E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1010245 magnetization 

  free energy =  -0.179978909371E+04  energy without entropy=  -0.179978666112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0830: real time      0.0847
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.0226: real time      1.0299
    ORTHCH:  cpu time      0.0575: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4580: real time      1.4691

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1601484E-02  (-0.1669563E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1015736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6107
  0.6107

  free energy =  -0.179979069519E+04  energy without entropy=  -0.179978820318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.2280: real time      1.2365
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6373: real time      1.6484

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4173905E-03  (-0.4163424E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1016658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6175
  0.6175  0.6175

  free energy =  -0.179979111258E+04  energy without entropy=  -0.179978864395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.8288: real time      0.8349
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.1876: real time      1.1960

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.2916470E-04  (-0.4549071E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1016658 magnetization 

  free energy =  -0.179979114175E+04  energy without entropy=  -0.179978866446E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0665: real time      0.0669
    FORLOC:  cpu time      0.0583: real time      0.0584
    FORNL :  cpu time      0.5985: real time      0.6017
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.79114175 eV

  energy  without entropy=    -1799.78866446  energy(sigma->0) =    -1799.78990310
 
 d Force =-0.6104009E-01[-0.117E+00,-0.540E-02]  d Energy =-0.6081263E-01-0.227E-03
 d Force = 0.1160344E+00[-0.133E+00, 0.365E+00]  d Ewald  = 0.1158962E+00 0.138E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.016609    1.038903
  FORCE total and by dimension   17.994328    2.880599
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.791142  see above
  kinetic energy EKIN   =        11.510535
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.280606 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1925: real time      0.2046
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135932.59 KBytes
  max/ min on nodes  :       7012.40       4315.70

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      8.5222: real time      8.6059


--------------------------------------- Iteration    737(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7822: real time      2.8016
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9060: real time      2.9262

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5888951E-01  (-0.2327653E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1034202 magnetization 

  free energy =  -0.179973222307E+04  energy without entropy=  -0.179972943172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0613
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2361: real time      0.2378
  RMM-DIIS:  cpu time      1.0234: real time      1.0305
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4420: real time      1.4518

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1565273E-02  (-0.1683644E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1035594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6083
  0.6083

  free energy =  -0.179973378834E+04  energy without entropy=  -0.179973098161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2352: real time      0.2367
  RMM-DIIS:  cpu time      1.2276: real time      1.2367
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6426: real time      1.6543

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4232328E-03  (-0.4263339E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1034982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7272
  0.7272  0.7272

  free energy =  -0.179973421158E+04  energy without entropy=  -0.179973140653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0184: real time      0.0189
    EDDIAG:  cpu time      0.2805: real time      0.2829
  RMM-DIIS:  cpu time      0.8595: real time      0.8660
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2752: real time      1.2853

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.1684358E-04  (-0.4933673E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1034982 magnetization 

  free energy =  -0.179973422842E+04  energy without entropy=  -0.179973141373E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0491: real time      0.0493
    FORNL :  cpu time      0.6443: real time      0.6486
    FORCOR:  cpu time      0.1168: real time      0.1172
    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  =     -1799.73422842 eV

  energy  without entropy=    -1799.73141373  energy(sigma->0) =    -1799.73282108
 
 d Force =-0.5712731E-01[-0.113E+00,-0.160E-02]  d Energy =-0.5691333E-01-0.214E-03
 d Force = 0.3524377E+00[ 0.101E+00, 0.604E+00]  d Ewald  = 0.3523355E+00 0.102E-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     3.019638    1.041116
  FORCE total and by dimension   18.032664    2.852199
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.734228  see above
  kinetic energy EKIN   =        11.453329
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.280899 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1846: real time      0.2244
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135933.87 KBytes
  max/ min on nodes  :       7014.66       4316.20

    ORTHCH:  cpu time      0.2259: real time      0.2272
     LOOP+:  cpu time      8.6913: real time      8.7929


--------------------------------------- Iteration    738(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8332: real time      2.8539
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9571: real time      2.9787

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5623740E-01  (-0.3045558E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1044519 magnetization 

  free energy =  -0.179967797417E+04  energy without entropy=  -0.179967491728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0618
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.0266: real time      1.0339
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4390: real time      1.4501

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1755331E-02  (-0.1887792E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1053896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6360
  0.6360

  free energy =  -0.179967972950E+04  energy without entropy=  -0.179967659143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.2281: real time      1.2368
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6388: real time      1.6503

 eigenvalue-minimisations  :  1822
 total energy-change (2. order) :-0.4870004E-03  (-0.4854122E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1055078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7431
  0.7431  0.7431

  free energy =  -0.179968021650E+04  energy without entropy=  -0.179967713352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2275: real time      0.2289
  RMM-DIIS:  cpu time      0.8554: real time      0.8617
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2120: real time      1.2207

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.2373246E-04  (-0.5324120E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1055078 magnetization 

  free energy =  -0.179968024024E+04  energy without entropy=  -0.179967710868E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5825: real time      0.5864
    FORCOR:  cpu time      0.1171: real time      0.1175
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.68024024 eV

  energy  without entropy=    -1799.67710868  energy(sigma->0) =    -1799.67867446
 
 d Force =-0.5422682E-01[-0.110E+00, 0.179E-02]  d Energy =-0.5398818E-01-0.239E-03
 d Force = 0.5685040E+00[ 0.313E+00, 0.824E+00]  d Ewald  = 0.5684423E+00 0.617E-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     2.958800    1.041732
  FORCE total and by dimension   18.043325    2.752928
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.680240  see above
  kinetic energy EKIN   =        11.398965
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.281275 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.986
    WAVPRE:  cpu time      0.1867: real time      0.2014
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135942.16 KBytes
  max/ min on nodes  :       7014.49       4314.54

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.6019: real time      8.6810


--------------------------------------- Iteration    739(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7433: real time      2.7637
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8685: real time      2.8897

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5545775E-01  (-0.3419668E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1068513 magnetization 

  free energy =  -0.179962475875E+04  energy without entropy=  -0.179962141753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2295: real time      0.2312
  RMM-DIIS:  cpu time      1.0193: real time      1.0267
    ORTHCH:  cpu time      0.0559: real time      0.0564
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4294: real time      1.4397

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1752981E-02  (-0.1880234E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1067178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6694
  0.6694

  free energy =  -0.179962651173E+04  energy without entropy=  -0.179962329270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2322: real time      0.2336
  RMM-DIIS:  cpu time      1.2236: real time      1.2347
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6359: real time      1.6497

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4882622E-03  (-0.4853400E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1070316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6991
  0.6991  0.6991

  free energy =  -0.179962700000E+04  energy without entropy=  -0.179962369277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2305
  RMM-DIIS:  cpu time      0.8660: real time      0.8721
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2236: real time      1.2324

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.2766996E-04  (-0.5320573E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1070316 magnetization 

  free energy =  -0.179962702767E+04  energy without entropy=  -0.179962376299E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5856: real time      0.5889
    FORCOR:  cpu time      0.1019: 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  =     -1799.62702767 eV

  energy  without entropy=    -1799.62376299  energy(sigma->0) =    -1799.62539533
 
 d Force =-0.5349933E-01[-0.110E+00, 0.310E-02]  d Energy =-0.5321257E-01-0.287E-03
 d Force = 0.7571242E+00[ 0.496E+00, 0.102E+01]  d Ewald  = 0.7570820E+00 0.422E-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     2.842268    1.041475
  FORCE total and by dimension   18.038875    2.588391
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.627028  see above
  kinetic energy EKIN   =        11.345301
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.281727 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.985
    WAVPRE:  cpu time      0.1834: real time      0.2235
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135940.14 KBytes
  max/ min on nodes  :       7015.23       4313.21

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.4952: real time      8.5987


--------------------------------------- Iteration    740(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7315: real time      2.7521
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8558: real time      2.8773

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.5755792E-01  (-0.3711550E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1070385 magnetization 

  free energy =  -0.179956944208E+04  energy without entropy=  -0.179956620335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      1.0223: real time      1.0303
    ORTHCH:  cpu time      0.0546: real time      0.0549
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4326: real time      1.4432

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1870614E-02  (-0.1972922E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1089180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6979
  0.6979

  free energy =  -0.179957131269E+04  energy without entropy=  -0.179956770705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.2582: real time      1.2675
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6685: real time      1.6805

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4726950E-03  (-0.4662921E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1085712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5962
  0.5962  0.5962

  free energy =  -0.179957178538E+04  energy without entropy=  -0.179956842616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      0.8847: real time      0.8912
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2409: real time      1.2498

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.4339079E-04  (-0.5615028E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1085712 magnetization 

  free energy =  -0.179957182877E+04  energy without entropy=  -0.179956837743E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5850: real time      0.5885
    FORCOR:  cpu time      0.1017: real time      0.1057
    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  =     -1799.57182877 eV

  energy  without entropy=    -1799.56837743  energy(sigma->0) =    -1799.57010310
 
 d Force =-0.5544936E-01[-0.113E+00, 0.192E-02]  d Energy =-0.5519889E-01-0.250E-03
 d Force = 0.9137142E+00[ 0.646E+00, 0.118E+01]  d Ewald  = 0.9136935E+00 0.207E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: 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     2.682738    1.041087
  FORCE total and by dimension   18.032151    2.368194
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.571829  see above
  kinetic energy EKIN   =        11.289695
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.282134 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   298.849
 mean temperature <T/S>/<1/S>  :   298.849

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.984
    WAVPRE:  cpu time      0.1950: real time      0.2298
    FEWALD:  cpu time      0.0068: real time      0.0068

 real space projection operators:
  total allocation   :     135938.28 KBytes
  max/ min on nodes  :       7014.12       4313.56

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.5472: real time      8.6571


--------------------------------------- Iteration    741(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7584: real time      2.7795
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8813: real time      2.9033

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6193048E-01  (-0.2434663E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1099835 magnetization 

  free energy =  -0.179950985491E+04  energy without entropy=  -0.179950642135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0846: real time      0.0887
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2638: real time      0.2656
  RMM-DIIS:  cpu time      1.0196: real time      1.0295
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4884: real time      1.5048

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1647932E-02  (-0.1738733E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1096019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6591
  0.6591

  free energy =  -0.179951150284E+04  energy without entropy=  -0.179950825787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0595
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      1.2584: real time      1.2675
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6671: real time      1.6792

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4352405E-03  (-0.4369677E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1101043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5857
  0.5857  0.5857

  free energy =  -0.179951193808E+04  energy without entropy=  -0.179950856642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      0.8850: real time      0.8912
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2422: real time      1.2509

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.3121668E-04  (-0.4698963E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1101043 magnetization 

  free energy =  -0.179951196930E+04  energy without entropy=  -0.179950864293E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0502
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5877: real time      0.5912
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.51196930 eV

  energy  without entropy=    -1799.50864293  energy(sigma->0) =    -1799.51030611
 
 d Force =-0.6016819E-01[-0.118E+00,-0.205E-02]  d Energy =-0.5985948E-01-0.309E-03
 d Force = 0.1037289E+01[ 0.764E+00, 0.131E+01]  d Ewald  = 0.1037289E+01 0.584E-07


--------------------------------------------------------------------------------------------------------


    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     2.498067    1.041469
  FORCE total and by dimension   18.038775    2.295892
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.511969  see above
  kinetic energy EKIN   =        11.229418
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.282552 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.976 BETA=-0.985
    WAVPRE:  cpu time      0.1894: real time      0.2003
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135935.08 KBytes
  max/ min on nodes  :       7014.20       4314.77

    ORTHCH:  cpu time      0.2240: real time      0.2254
     LOOP+:  cpu time      8.6247: real time      8.7056


--------------------------------------- Iteration    742(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.8581: real time      2.8804
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0497: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9825: real time      3.0061

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.6888111E-01  (-0.2476485E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1108310 magnetization 

  free energy =  -0.179944305697E+04  energy without entropy=  -0.179943990570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.0290: real time      1.0365
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4408: real time      1.4508

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1792727E-02  (-0.1919808E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1119374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6351
  0.6351

  free energy =  -0.179944484970E+04  energy without entropy=  -0.179944155752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.3061: real time      1.3167
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7177: real time      1.7309

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.4969415E-03  (-0.5054929E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1118346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6391
  0.6391  0.6391

  free energy =  -0.179944534664E+04  energy without entropy=  -0.179944218659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      0.8611: real time      0.8676
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2232: real time      1.2321

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2356479E-04  (-0.5168057E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1118346 magnetization 

  free energy =  -0.179944537021E+04  energy without entropy=  -0.179944215762E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0524
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5802: real time      0.5895
    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  =     -1799.44537021 eV

  energy  without entropy=    -1799.44215762  energy(sigma->0) =    -1799.44376391
 
 d Force =-0.6691655E-01[-0.125E+00,-0.838E-02]  d Energy =-0.6659909E-01-0.317E-03
 d Force = 0.1129834E+01[ 0.852E+00, 0.141E+01]  d Ewald  = 0.1129837E+01-0.302E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0839


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.361148    1.043109
  FORCE total and by dimension   18.067185    2.338626
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.445370  see above
  kinetic energy EKIN   =        11.162467
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.282903 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1842: real time      0.2166
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135930.84 KBytes
  max/ min on nodes  :       7016.76       4313.20

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.6990: real time      8.8103


--------------------------------------- Iteration    743(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7392: real time      2.7590
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8631: real time      2.8838

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7632916E-01  (-0.3830708E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1133675 magnetization 

  free energy =  -0.179936901748E+04  energy without entropy=  -0.179936613869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0832: real time      0.0853
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2292: real time      0.2309
  RMM-DIIS:  cpu time      1.0237: real time      1.0306
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4583: real time      1.4698

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1883104E-02  (-0.2038565E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1127401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6606
  0.6606

  free energy =  -0.179937090058E+04  energy without entropy=  -0.179936819621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2304: real time      0.2319
  RMM-DIIS:  cpu time      1.2168: real time      1.2252
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6282: real time      1.6391

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4542659E-03  (-0.4552144E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1129064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7373
  0.7373  0.7373

  free energy =  -0.179937135485E+04  energy without entropy=  -0.179936853965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      0.9145: real time      0.9205
    ORTHCH:  cpu time      0.0587: real time      0.0591
       DOS:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2744: real time      1.2830

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.2565028E-04  (-0.5820186E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1129064 magnetization 

  free energy =  -0.179937138050E+04  energy without entropy=  -0.179936861102E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5848: real time      0.5880
    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  =     -1799.37138050 eV

  energy  without entropy=    -1799.36861102  energy(sigma->0) =    -1799.36999576
 
 d Force =-0.7430265E-01[-0.133E+00,-0.158E-01]  d Energy =-0.7398971E-01-0.313E-03
 d Force = 0.1196481E+01[ 0.915E+00, 0.148E+01]  d Ewald  = 0.1196476E+01 0.439E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.418205    1.046867
  FORCE total and by dimension   18.132277    2.381231
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.371380  see above
  kinetic energy EKIN   =        11.088230
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.283150 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1902: real time      0.2014
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135933.98 KBytes
  max/ min on nodes  :       7013.49       4311.58

    ORTHCH:  cpu time      0.2259: real time      0.2272
     LOOP+:  cpu time      8.5690: real time      8.6420


--------------------------------------- Iteration    744(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0127: real time      0.0128
     EDDAV:  cpu time      2.7985: real time      2.8183
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9242: real time      2.9448

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.8249891E-01  (-0.2541197E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1132266 magnetization 

  free energy =  -0.179928885593E+04  energy without entropy=  -0.179928657967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.0221: real time      1.0291
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0527: real time      0.0529
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4342: real time      1.4438

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1651718E-02  (-0.1794990E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1144595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6446
  0.6446

  free energy =  -0.179929050765E+04  energy without entropy=  -0.179928804923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0107: real time      0.0107
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.2717: real time      1.2813
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6796: real time      1.6916

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4032612E-03  (-0.4096555E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1143819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6514
  0.6514  0.6514

  free energy =  -0.179929091091E+04  energy without entropy=  -0.179928857388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2304: real time      0.2327
  RMM-DIIS:  cpu time      0.9002: real time      0.9116
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2601: real time      1.2745

 eigenvalue-minimisations  :  1193
 total energy-change (2. order) :-0.2161417E-04  (-0.4871452E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1143819 magnetization 

  free energy =  -0.179929093253E+04  energy without entropy=  -0.179928856582E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0512: real time      0.0513
    FORNL :  cpu time      0.5780: real time      0.5866
    FORCOR:  cpu time      0.1020: 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  =     -1799.29093253 eV

  energy  without entropy=    -1799.28856582  energy(sigma->0) =    -1799.28974917
 
 d Force =-0.8071729E-01[-0.139E+00,-0.226E-01]  d Energy =-0.8044797E-01-0.269E-03
 d Force = 0.1244200E+01[ 0.962E+00, 0.153E+01]  d Ewald  = 0.1244183E+01 0.176E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0879


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.528105    1.052736
  FORCE total and by dimension   18.233929    2.495402
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.290933  see above
  kinetic energy EKIN   =        11.007681
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.283251 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1839: real time      0.2189
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135939.98 KBytes
  max/ min on nodes  :       7015.23       4312.43

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.6412: real time      8.7602


--------------------------------------- Iteration    745(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7519: real time      2.7719
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8778: real time      2.8987

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.8638384E-01  (-0.2408191E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1163744 magnetization 

  free energy =  -0.179920452707E+04  energy without entropy=  -0.179920263874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0617
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      1.0229: real time      1.0300
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4366: real time      1.4470

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1757757E-02  (-0.1897024E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1149151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6261
  0.6261

  free energy =  -0.179920628483E+04  energy without entropy=  -0.179920466648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.2231: real time      1.2321
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6326: real time      1.6441

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4561528E-03  (-0.4670008E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1149887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6176
  0.6176  0.6176

  free energy =  -0.179920674098E+04  energy without entropy=  -0.179920502539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      0.8623: real time      0.8688
    ORTHCH:  cpu time      0.0662: real time      0.0666
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2268: real time      1.2357

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.2503009E-04  (-0.5184712E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1149887 magnetization 

  free energy =  -0.179920676601E+04  energy without entropy=  -0.179920505200E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5865: real time      0.5898
    FORCOR:  cpu time      0.1016: real time      0.1019
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.20676601 eV

  energy  without entropy=    -1799.20505200  energy(sigma->0) =    -1799.20590901
 
 d Force =-0.8442164E-01[-0.142E+00,-0.273E-01]  d Energy =-0.8416652E-01-0.255E-03
 d Force = 0.1281220E+01[ 0.999E+00, 0.156E+01]  d Ewald  = 0.1281188E+01 0.323E-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     2.877973    1.060351
  FORCE total and by dimension   18.365813    2.839490
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.206766  see above
  kinetic energy EKIN   =        10.923520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.63 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.283246 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1879: real time      0.1990
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135944.13 KBytes
  max/ min on nodes  :       7017.80       4311.47

    ORTHCH:  cpu time      0.2258: real time      0.2271
     LOOP+:  cpu time      8.5214: real time      8.5947


--------------------------------------- Iteration    746(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      3.3838: real time      3.4057
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.5091: real time      3.5317

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.8561462E-01  (-0.2962784E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1157240 magnetization 

  free energy =  -0.179912112636E+04  energy without entropy=  -0.179912001766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2297: real time      0.2314
  RMM-DIIS:  cpu time      1.0242: real time      1.0320
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4344: real time      1.4456

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1759249E-02  (-0.1953314E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1166752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6929
  0.6929

  free energy =  -0.179912288561E+04  energy without entropy=  -0.179912165472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2262: real time      0.2277
  RMM-DIIS:  cpu time      1.2128: real time      1.2311
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6222: real time      1.6431

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4424727E-03  (-0.4477821E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1166538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7281
  0.7281  0.7281

  free energy =  -0.179912332808E+04  energy without entropy=  -0.179912215469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      0.8689: real time      0.8747
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2265: real time      1.2347

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.1968122E-04  (-0.5616955E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1166538 magnetization 

  free energy =  -0.179912334777E+04  energy without entropy=  -0.179912217931E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5836: real time      0.5867
    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  =     -1799.12334777 eV

  energy  without entropy=    -1799.12217931  energy(sigma->0) =    -1799.12276354
 
 d Force =-0.8367648E-01[-0.139E+00,-0.280E-01]  d Energy =-0.8341825E-01-0.258E-03
 d Force = 0.1315141E+01[ 0.104E+01, 0.159E+01]  d Ewald  = 0.1315086E+01 0.549E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.266059    1.068826
  FORCE total and by dimension   18.512611    3.246936
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.123348  see above
  kinetic energy EKIN   =        10.840162
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.283186 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1887: real time      0.2007
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135949.69 KBytes
  max/ min on nodes  :       7018.04       4310.42

    ORTHCH:  cpu time      0.2261: real time      0.2274
     LOOP+:  cpu time      9.1363: real time      9.2218


--------------------------------------- Iteration    747(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7616: real time      2.7809
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8871: real time      2.9072

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.7936306E-01  (-0.2775343E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1190314 magnetization 

  free energy =  -0.179904396502E+04  energy without entropy=  -0.179904325343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      1.0763: real time      1.0832
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4859: real time      1.4954

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1736685E-02  (-0.1938001E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1173897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6891
  0.6891

  free energy =  -0.179904570171E+04  energy without entropy=  -0.179904510831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      1.2202: real time      1.2287
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6290: real time      1.6400

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4135666E-03  (-0.4198942E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1169534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7083
  0.7083  0.7083

  free energy =  -0.179904611527E+04  energy without entropy=  -0.179904549574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2280: real time      0.2294
  RMM-DIIS:  cpu time      0.8642: real time      0.8700
    ORTHCH:  cpu time      0.0588: real time      0.0591
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2226: real time      1.2306

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.1981507E-04  (-0.5406508E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1169534 magnetization 

  free energy =  -0.179904613509E+04  energy without entropy=  -0.179904550373E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5869: real time      0.5901
    FORCOR:  cpu time      0.0999: 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  =     -1799.04613509 eV

  energy  without entropy=    -1799.04550373  energy(sigma->0) =    -1799.04581941
 
 d Force =-0.7739054E-01[-0.132E+00,-0.233E-01]  d Energy =-0.7721268E-01-0.178E-03
 d Force = 0.1352269E+01[ 0.108E+01, 0.163E+01]  d Ewald  = 0.1352205E+01 0.638E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: 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     3.576387    1.077135
  FORCE total and by dimension   18.656530    3.565389
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.046135  see above
  kinetic energy EKIN   =        10.763105
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.283030 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1846: real time      0.2166
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135946.23 KBytes
  max/ min on nodes  :       7017.91       4311.20

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.5632: real time      8.6635


--------------------------------------- Iteration    748(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8266: real time      2.8477
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9503: real time      2.9722

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6752194E-01  (-0.2549212E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1171097 magnetization 

  free energy =  -0.179897859333E+04  energy without entropy=  -0.179897831694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0782: real time      0.0822
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2349: real time      0.2366
  RMM-DIIS:  cpu time      1.0756: real time      1.0833
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5103: real time      1.5245

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1797781E-02  (-0.1991879E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1179977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6899
  0.6899

  free energy =  -0.179898039111E+04  energy without entropy=  -0.179898008753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2339: real time      0.2354
  RMM-DIIS:  cpu time      1.2613: real time      1.2704
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6772: real time      1.6890

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.5173723E-03  (-0.5203073E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1182325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7130
  0.7130  0.7130

  free energy =  -0.179898090848E+04  energy without entropy=  -0.179898061398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2349: real time      0.2365
  RMM-DIIS:  cpu time      0.8742: real time      0.8806
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2369: real time      1.2459

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2063750E-04  (-0.5721712E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1182325 magnetization 

  free energy =  -0.179898092912E+04  energy without entropy=  -0.179898063966E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5836: real time      0.5869
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.98092912 eV

  energy  without entropy=    -1798.98063966  energy(sigma->0) =    -1798.98078439
 
 d Force =-0.6539569E-01[-0.118E+00,-0.127E-01]  d Energy =-0.6520597E-01-0.190E-03
 d Force = 0.1396558E+01[ 0.113E+01, 0.167E+01]  d Ewald  = 0.1396478E+01 0.793E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.780232    1.084258
  FORCE total and by dimension   18.779901    3.771689
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.980929  see above
  kinetic energy EKIN   =        10.698009
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.282920 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2003: real time      0.2110
    FEWALD:  cpu time      0.0108: real time      0.0108

 real space projection operators:
  total allocation   :     135950.24 KBytes
  max/ min on nodes  :       7016.65       4310.60

    ORTHCH:  cpu time      0.2479: real time      0.2493
     LOOP+:  cpu time      8.7542: real time      8.8330


--------------------------------------- Iteration    749(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7356: real time      2.7569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8598: real time      2.8820

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5029245E-01  (-0.3397751E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1192432 magnetization 

  free energy =  -0.179893061603E+04  energy without entropy=  -0.179893050811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0530: real time      1.0605
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4655: real time      1.4758

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1769723E-02  (-0.1990789E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1183302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7113
  0.7113

  free energy =  -0.179893238575E+04  energy without entropy=  -0.179893229158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.2159: real time      1.2254
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6259: real time      1.6380

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4601392E-03  (-0.4607886E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1179804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8010
  0.8010  0.8010

  free energy =  -0.179893284589E+04  energy without entropy=  -0.179893274865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.8812: real time      0.8877
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2395: real time      1.2483

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.1925942E-04  (-0.6243059E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1179804 magnetization 

  free energy =  -0.179893286515E+04  energy without entropy=  -0.179893276397E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5836: real time      0.5902
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.93286515 eV

  energy  without entropy=    -1798.93276397  energy(sigma->0) =    -1798.93281456
 
 d Force =-0.4825139E-01[-0.996E-01, 0.313E-02]  d Energy =-0.4806397E-01-0.187E-03
 d Force = 0.1449098E+01[ 0.118E+01, 0.172E+01]  d Ewald  = 0.1449018E+01 0.802E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: 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     3.861140    1.089155
  FORCE total and by dimension   18.864710    3.852050
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.932865  see above
  kinetic energy EKIN   =        10.649982
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.282883 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1833: real time      0.2166
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135940.23 KBytes
  max/ min on nodes  :       7014.73       4309.39

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.5271: real time      8.6370


--------------------------------------- Iteration    750(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.6866: real time      2.7054
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8100: real time      2.8300

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2906368E-01  (-0.2654457E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1179275 magnetization 

  free energy =  -0.179890378221E+04  energy without entropy=  -0.179890375498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0789: real time      0.0811
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2303: real time      0.2317
  RMM-DIIS:  cpu time      1.0236: real time      1.0306
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4536: real time      1.4651

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1680219E-02  (-0.1838063E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1184436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6915
  0.6915

  free energy =  -0.179890546243E+04  energy without entropy=  -0.179890543281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2287: real time      0.2303
  RMM-DIIS:  cpu time      1.2777: real time      1.2860
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6872: real time      1.6982

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4566197E-03  (-0.4540881E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1185958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7402
  0.7402  0.7402

  free energy =  -0.179890591905E+04  energy without entropy=  -0.179890588966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      0.8495: real time      0.8554
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2075: real time      1.2156

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.2183928E-04  (-0.5360115E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1185958 magnetization 

  free energy =  -0.179890594089E+04  energy without entropy=  -0.179890591204E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0517
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6191: real time      0.6225
    FORCOR:  cpu time      0.1189: real time      0.1193
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.90594089 eV

  energy  without entropy=    -1798.90591204  energy(sigma->0) =    -1798.90592646
 
 d Force =-0.2716172E-01[-0.777E-01, 0.234E-01]  d Energy =-0.2692426E-01-0.237E-03
 d Force = 0.1508405E+01[ 0.125E+01, 0.177E+01]  d Ewald  = 0.1508336E+01 0.690E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: 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     3.809209    1.091258
  FORCE total and by dimension   18.901135    3.797276
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.905941  see above
  kinetic energy EKIN   =        10.622941
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.283000 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   281.988
 mean temperature <T/S>/<1/S>  :   281.988

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2154: real time      0.2446
    FEWALD:  cpu time      0.0098: real time      0.0098

 real space projection operators:
  total allocation   :     135947.29 KBytes
  max/ min on nodes  :       7014.16       4310.38

    ORTHCH:  cpu time      0.3149: real time      0.3165
     LOOP+:  cpu time      8.6737: real time      8.7662


--------------------------------------- Iteration    751(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.6888: real time      2.7088
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8126: real time      2.8337

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.5692262E-02  (-0.2621543E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1185064 magnetization 

  free energy =  -0.179890022679E+04  energy without entropy=  -0.179890022015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0134: real time      0.0135
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0662: real time      1.0744
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4793: real time      1.4901

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1715779E-02  (-0.1842526E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1180272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6643
  0.6643

  free energy =  -0.179890194257E+04  energy without entropy=  -0.179890193630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.2904: real time      1.3004
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6984: real time      1.7110

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4581058E-03  (-0.4548574E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1177969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7244
  0.7244  0.7244

  free energy =  -0.179890240067E+04  energy without entropy=  -0.179890239421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.8574: real time      0.8633
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2148: real time      1.2231

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.2574982E-04  (-0.5367107E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1177969 magnetization 

  free energy =  -0.179890242642E+04  energy without entropy=  -0.179890241977E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0506
    FORLOC:  cpu time      0.0392: real time      0.0394
    FORNL :  cpu time      0.6051: real time      0.6121
    FORCOR:  cpu time      0.1010: 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  =     -1798.90242642 eV

  energy  without entropy=    -1798.90241977  energy(sigma->0) =    -1798.90242310
 
 d Force =-0.3752729E-02[-0.538E-01, 0.463E-01]  d Energy =-0.3514466E-02-0.238E-03
 d Force = 0.1570976E+01[ 0.131E+01, 0.183E+01]  d Ewald  = 0.1570919E+01 0.571E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: 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     3.627813    1.090595
  FORCE total and by dimension   18.889659    3.609446
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.902426  see above
  kinetic energy EKIN   =        10.619196
  kin. lattice  EKIN_LAT=         0.000000  (temperature  274.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.283231 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1841: real time      0.2157
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135952.54 KBytes
  max/ min on nodes  :       7014.13       4310.84

    ORTHCH:  cpu time      0.2258: real time      0.2270
     LOOP+:  cpu time      8.5663: real time      8.6785


--------------------------------------- Iteration    752(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7011: real time      2.7207
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0492: real time      0.0495
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8237: real time      2.8442

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1846961E-01  (-0.2322247E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1166534 magnetization 

  free energy =  -0.179892087028E+04  energy without entropy=  -0.179892086894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0622
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.0226: real time      1.0300
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4352: real time      1.4462

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1562082E-02  (-0.1676347E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1172030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6936
  0.6936

  free energy =  -0.179892243236E+04  energy without entropy=  -0.179892243098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0115
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.2366: real time      1.2460
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6462: real time      1.6584

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4282652E-03  (-0.4255488E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1174278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7096
  0.7096  0.7096

  free energy =  -0.179892286063E+04  energy without entropy=  -0.179892285925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.8464: real time      0.8527
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2023: real time      1.2109

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.2666158E-04  (-0.5085179E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1174278 magnetization 

  free energy =  -0.179892288729E+04  energy without entropy=  -0.179892288592E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6136: real time      0.6173
    FORCOR:  cpu time      0.1247: real time      0.1252
    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  =     -1798.92288729 eV

  energy  without entropy=    -1798.92288592  energy(sigma->0) =    -1798.92288661
 
 d Force = 0.2018633E-01[-0.299E-01, 0.702E-01]  d Energy = 0.2046087E-01-0.275E-03
 d Force = 0.1632049E+01[ 0.137E+01, 0.189E+01]  d Ewald  = 0.1631992E+01 0.571E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1052: real time      0.1059


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.333891    1.087383
  FORCE total and by dimension   18.834021    3.302037
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.922887  see above
  kinetic energy EKIN   =        10.639286
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.283602 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1904: real time      0.2026
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135952.38 KBytes
  max/ min on nodes  :       7013.64       4311.77

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.5322: real time      8.6078


--------------------------------------- Iteration    753(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7355: real time      2.7561
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8591: real time      2.8805

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4113742E-01  (-0.2290926E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1159047 magnetization 

  free energy =  -0.179896399805E+04  energy without entropy=  -0.179896399779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      1.0187: real time      1.0259
    ORTHCH:  cpu time      0.0544: real time      0.0547
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4289: real time      1.4387

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1569480E-02  (-0.1667463E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1158912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6632
  0.6632

  free energy =  -0.179896556753E+04  energy without entropy=  -0.179896556729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.2195: real time      1.2281
    ORTHCH:  cpu time      0.0571: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6310: real time      1.6424

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4085720E-03  (-0.4093920E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1158398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6869
  0.6869  0.6869

  free energy =  -0.179896597610E+04  energy without entropy=  -0.179896597585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      0.8418: real time      0.8480
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1995: real time      1.2080

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.2459676E-04  (-0.4886095E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1158398 magnetization 

  free energy =  -0.179896600070E+04  energy without entropy=  -0.179896600045E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5854: real time      0.5887
    FORCOR:  cpu time      0.1002: real time      0.1007
    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  =     -1798.96600070 eV

  energy  without entropy=    -1798.96600045  energy(sigma->0) =    -1798.96600057
 
 d Force = 0.4286143E-01[-0.765E-02, 0.934E-01]  d Energy = 0.4311341E-01-0.252E-03
 d Force = 0.1686663E+01[ 0.143E+01, 0.194E+01]  d Ewald  = 0.1686617E+01 0.456E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: 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     2.951151    1.082290
  FORCE total and by dimension   18.745819    2.891824
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.966001  see above
  kinetic energy EKIN   =        10.681966
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.284035 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1896: real time      0.2058
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135955.91 KBytes
  max/ min on nodes  :       7013.90       4313.34

    ORTHCH:  cpu time      0.2247: real time      0.2260
     LOOP+:  cpu time      8.4608: real time      8.5541


--------------------------------------- Iteration    754(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8008: real time      2.8201
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9243: real time      2.9445

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6118881E-01  (-0.2227801E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1133583 magnetization 

  free energy =  -0.179902716491E+04  energy without entropy=  -0.179902716487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2877: real time      0.2894
  RMM-DIIS:  cpu time      1.0319: real time      1.0386
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4995: real time      1.5089

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1530388E-02  (-0.1622234E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1142421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6493
  0.6493

  free energy =  -0.179902869530E+04  energy without entropy=  -0.179902869525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2287: real time      0.2325
  RMM-DIIS:  cpu time      1.2274: real time      1.2361
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6360: real time      1.6498

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.3961354E-03  (-0.3979695E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1145820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6614
  0.6614  0.6614

  free energy =  -0.179902909144E+04  energy without entropy=  -0.179902909139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0612: real time      0.0617
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.8310: real time      0.8369
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1894: real time      1.1977

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.2210506E-04  (-0.4548840E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1145820 magnetization 

  free energy =  -0.179902911354E+04  energy without entropy=  -0.179902911349E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5842: real time      0.5874
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.02911354 eV

  energy  without entropy=    -1799.02911349  energy(sigma->0) =    -1799.02911352
 
 d Force = 0.6288717E-01[ 0.116E-01, 0.114E+00]  d Energy = 0.6311284E-01-0.226E-03
 d Force = 0.1730807E+01[ 0.147E+01, 0.199E+01]  d Ewald  = 0.1730769E+01 0.375E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.779469    1.076140
  FORCE total and by dimension   18.639293    2.403387
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.029114  see above
  kinetic energy EKIN   =        10.744620
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.284494 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1885: real time      0.1988
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135953.31 KBytes
  max/ min on nodes  :       7014.22       4313.59

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.5907: real time      8.6630


--------------------------------------- Iteration    755(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.9084: real time      2.9305
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.0317: real time      3.0546

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7763674E-01  (-0.2117615E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1119707 magnetization 

  free energy =  -0.179910672818E+04  energy without entropy=  -0.179910672817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1336: real time      0.1377
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2298: real time      0.2311
  RMM-DIIS:  cpu time      1.0503: real time      1.0573
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5349: real time      1.5481

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1494114E-02  (-0.1603316E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1122139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6228
  0.6228

  free energy =  -0.179910822229E+04  energy without entropy=  -0.179910822228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2309: real time      0.2323
  RMM-DIIS:  cpu time      1.2291: real time      1.2379
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6425: real time      1.6539

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.3895985E-03  (-0.3964342E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1123956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6729
  0.6729  0.6729

  free energy =  -0.179910861189E+04  energy without entropy=  -0.179910861188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.8310: real time      0.8366
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1895: real time      1.1975

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.1434243E-04  (-0.4504798E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1123956 magnetization 

  free energy =  -0.179910862623E+04  energy without entropy=  -0.179910862622E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6376: real time      0.6410
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1799.10862623 eV

  energy  without entropy=    -1799.10862622  energy(sigma->0) =    -1799.10862623
 
 d Force = 0.7924807E-01[ 0.269E-01, 0.132E+00]  d Energy = 0.7951269E-01-0.265E-03
 d Force = 0.1761675E+01[ 0.150E+01, 0.202E+01]  d Ewald  = 0.1761648E+01 0.271E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0850


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.762266    1.069650
  FORCE total and by dimension   18.526874    2.337164
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.108626  see above
  kinetic energy EKIN   =        10.823612
  kin. lattice  EKIN_LAT=         0.000000  (temperature  280.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.285015 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1843: real time      0.2175
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135957.38 KBytes
  max/ min on nodes  :       7014.84       4314.66

    ORTHCH:  cpu time      0.2246: real time      0.2259
     LOOP+:  cpu time      8.7906: real time      8.8984


--------------------------------------- Iteration    756(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7503: real time      2.7716
       DOS:  cpu time      0.0011: real time      0.0012
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8754: real time      2.8976

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8981289E-01  (-0.2557971E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1087979 magnetization 

  free energy =  -0.179919842478E+04  energy without entropy=  -0.179919842478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2700: real time      0.2719
  RMM-DIIS:  cpu time      1.0228: real time      1.0304
    ORTHCH:  cpu time      0.0567: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4746: real time      1.4854

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1530066E-02  (-0.1667460E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1099044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6388
  0.6388

  free energy =  -0.179919995485E+04  energy without entropy=  -0.179919995484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0113
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.2239: real time      1.2330
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6328: real time      1.6449

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4126528E-03  (-0.4202187E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1104225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7500
  0.7500  0.7500

  free energy =  -0.179920036750E+04  energy without entropy=  -0.179920036750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      0.8521: real time      0.8585
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2113: real time      1.2200

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.1228457E-04  (-0.4955440E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1104225 magnetization 

  free energy =  -0.179920037978E+04  energy without entropy=  -0.179920037978E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5836: real time      0.5871
    FORCOR:  cpu time      0.1014: real time      0.1019
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.20037978 eV

  energy  without entropy=    -1799.20037978  energy(sigma->0) =    -1799.20037978
 
 d Force = 0.9151470E-01[ 0.382E-01, 0.145E+00]  d Energy = 0.9175355E-01-0.239E-03
 d Force = 0.1778110E+01[ 0.152E+01, 0.204E+01]  d Ewald  = 0.1778084E+01 0.261E-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     2.726873    1.063396
  FORCE total and by dimension   18.418560    2.316973
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.200380  see above
  kinetic energy EKIN   =        10.914871
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.285509 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1889: real time      0.2030
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135970.59 KBytes
  max/ min on nodes  :       7014.39       4318.02

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.5368: real time      8.6156


--------------------------------------- Iteration    757(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0606
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7028: real time      2.7230
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8282: real time      2.8494

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.9798999E-01  (-0.2892529E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1068631 magnetization 

  free energy =  -0.179929835749E+04  energy without entropy=  -0.179929835749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0819
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      1.0183: real time      1.0274
    ORTHCH:  cpu time      0.0752: real time      0.0755
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0734: real time      0.0737
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.4880: real time      1.5021

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1610048E-02  (-0.1761772E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1074583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6605
  0.6605

  free energy =  -0.179929996754E+04  energy without entropy=  -0.179929996754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0774
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.2206: real time      1.2296
    ORTHCH:  cpu time      0.0566: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6480: real time      1.6599

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4067172E-03  (-0.4105108E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1077441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  0.7738  0.7738

  free energy =  -0.179930037426E+04  energy without entropy=  -0.179930037426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.8982: real time      0.9045
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2545: real time      1.2631

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.1552951E-04  (-0.5269211E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1077441 magnetization 

  free energy =  -0.179930038979E+04  energy without entropy=  -0.179930038979E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5831: real time      0.5863
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.30038979 eV

  energy  without entropy=    -1799.30038979  energy(sigma->0) =    -1799.30038979
 
 d Force = 0.9974331E-01[ 0.454E-01, 0.154E+00]  d Energy = 0.1000100E+00-0.267E-03
 d Force = 0.1780165E+01[ 0.152E+01, 0.204E+01]  d Ewald  = 0.1780152E+01 0.134E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0792: 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     2.678564    1.057825
  FORCE total and by dimension   18.322058    2.283435
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.300390  see above
  kinetic energy EKIN   =        11.014377
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.286013 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1870: real time      0.2046
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135969.50 KBytes
  max/ min on nodes  :       7012.84       4318.84

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.5593: real time      8.6433


--------------------------------------- Iteration    758(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.6976: real time      2.7187
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8207: real time      2.8427

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1024217E+00  (-0.2474555E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1039930 magnetization 

  free energy =  -0.179940279597E+04  energy without entropy=  -0.179940279597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2800: real time      0.2822
  RMM-DIIS:  cpu time      1.0278: real time      1.0357
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4888: real time      1.5002

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1557753E-02  (-0.1662945E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1050269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6432
  0.6432

  free energy =  -0.179940435372E+04  energy without entropy=  -0.179940435372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0768
    SETDIJ:  cpu time      0.0151: real time      0.0151
    EDDIAG:  cpu time      0.2606: real time      0.2647
  RMM-DIIS:  cpu time      1.2600: real time      1.2696
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7215: real time      1.7367

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3918792E-03  (-0.3924603E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1054711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6942
  0.6942  0.6942

  free energy =  -0.179940474560E+04  energy without entropy=  -0.179940474560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      0.9117: real time      0.9180
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2688: real time      1.2775

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.2328757E-04  (-0.4817854E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1054711 magnetization 

  free energy =  -0.179940476889E+04  energy without entropy=  -0.179940476889E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0968: real time      0.0973
    FORLOC:  cpu time      0.0433: real time      0.0434
    FORNL :  cpu time      0.5837: real time      0.5871
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.40476889 eV

  energy  without entropy=    -1799.40476889  energy(sigma->0) =    -1799.40476889
 
 d Force = 0.1041221E+00[ 0.489E-01, 0.159E+00]  d Energy = 0.1043791E+00-0.257E-03
 d Force = 0.1769148E+01[ 0.151E+01, 0.203E+01]  d Ewald  = 0.1769148E+01-0.510E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.616230    1.053131
  FORCE total and by dimension   18.240756    2.234351
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.404769  see above
  kinetic energy EKIN   =        11.118291
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.286477 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1894: real time      0.1999
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135971.23 KBytes
  max/ min on nodes  :       7009.80       4320.23

    ORTHCH:  cpu time      0.2257: real time      0.2271
     LOOP+:  cpu time      8.6941: real time      8.7725


--------------------------------------- Iteration    759(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7291: real time      2.7500
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8534: real time      2.8753

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1027040E+00  (-0.2615906E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1016041 magnetization 

  free energy =  -0.179950744961E+04  energy without entropy=  -0.179950744961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0609
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      1.0307: real time      1.0389
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4403: real time      1.4518

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2009163E-02  (-0.2118451E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1024070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  0.6361

  free energy =  -0.179950945877E+04  energy without entropy=  -0.179950945877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2280: real time      0.2302
  RMM-DIIS:  cpu time      1.2503: real time      1.2596
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6589: real time      1.6717

 eigenvalue-minimisations  :  1821
 total energy-change (2. order) :-0.5548146E-03  (-0.5559199E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1028475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681  0.6681

  free energy =  -0.179951001359E+04  energy without entropy=  -0.179951001359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      0.9005: real time      0.9071
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2555: real time      1.2644

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.3264175E-04  (-0.5624447E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1028475 magnetization 

  free energy =  -0.179951004623E+04  energy without entropy=  -0.179951004623E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5839: real time      0.5873
    FORCOR:  cpu time      0.1013: real time      0.1018
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.51004623 eV

  energy  without entropy=    -1799.51004623  energy(sigma->0) =    -1799.51004623
 
 d Force = 0.1049971E+00[ 0.488E-01, 0.161E+00]  d Energy = 0.1052773E+00-0.280E-03
 d Force = 0.1747243E+01[ 0.148E+01, 0.201E+01]  d Ewald  = 0.1747257E+01-0.145E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0828


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.657205    1.049195
  FORCE total and by dimension   18.172584    2.202629
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.510046  see above
  kinetic energy EKIN   =        11.223114
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.39 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.286933 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1850: real time      0.2076
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135972.54 KBytes
  max/ min on nodes  :       7010.10       4321.52

    ORTHCH:  cpu time      0.2258: real time      0.2272
     LOOP+:  cpu time      8.5527: real time      8.6417


--------------------------------------- Iteration    760(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.6775: real time      2.6980
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8030: real time      2.8244

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1006829E+00  (-0.4022829E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0992070 magnetization 

  free energy =  -0.179961069647E+04  energy without entropy=  -0.179961069646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2319: real time      0.2336
  RMM-DIIS:  cpu time      1.0240: real time      1.0312
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4386: real time      1.4487

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1993601E-02  (-0.2110040E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1001394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6682
  0.6682

  free energy =  -0.179961269007E+04  energy without entropy=  -0.179961269007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.2257: real time      1.2344
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6345: real time      1.6460

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5048962E-03  (-0.4997156E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1005569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7191
  0.7191  0.7191

  free energy =  -0.179961319496E+04  energy without entropy=  -0.179961319496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      0.8755: real time      0.8818
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2350: real time      1.2437

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.3891148E-04  (-0.6367863E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1005569 magnetization 

  free energy =  -0.179961323387E+04  energy without entropy=  -0.179961323387E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5843: real time      0.5876
    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  =     -1799.61323387 eV

  energy  without entropy=    -1799.61323387  energy(sigma->0) =    -1799.61323387
 
 d Force = 0.1028603E+00[ 0.460E-01, 0.160E+00]  d Energy = 0.1031876E+00-0.327E-03
 d Force = 0.1717163E+01[ 0.145E+01, 0.198E+01]  d Ewald  = 0.1717197E+01-0.347E-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     2.713135    1.046269
  FORCE total and by dimension   18.121907    2.198283
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.613234  see above
  kinetic energy EKIN   =        11.325836
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.287398 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   282.298
 mean temperature <T/S>/<1/S>  :   282.298

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2326: real time      0.2511
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135964.58 KBytes
  max/ min on nodes  :       7008.62       4324.23

    ORTHCH:  cpu time      0.2364: real time      0.2378
     LOOP+:  cpu time      8.5106: real time      8.5917


--------------------------------------- Iteration    761(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.8552: real time      2.8761
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9791: real time      3.0009

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.9603621E-01  (-0.3016450E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0971497 magnetization 

  free energy =  -0.179970923117E+04  energy without entropy=  -0.179970923117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      1.0220: real time      1.0293
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4364: real time      1.4464

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1855912E-02  (-0.1959881E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0978458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6275
  0.6275

  free energy =  -0.179971108708E+04  energy without entropy=  -0.179971108708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2320: real time      0.2336
  RMM-DIIS:  cpu time      1.2258: real time      1.2349
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0523: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6385: real time      1.6503

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.5079701E-03  (-0.5059633E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0982658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6811
  0.6811  0.6811

  free energy =  -0.179971159505E+04  energy without entropy=  -0.179971159505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2302: real time      0.2316
  RMM-DIIS:  cpu time      0.8591: real time      0.8652
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2168: real time      1.2255

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.3148288E-04  (-0.5484996E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0982658 magnetization 

  free energy =  -0.179971162654E+04  energy without entropy=  -0.179971162654E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5824: real time      0.5856
    FORCOR:  cpu time      0.1009: real time      0.1014
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.71162654 eV

  energy  without entropy=    -1799.71162654  energy(sigma->0) =    -1799.71162654
 
 d Force = 0.9810018E-01[ 0.404E-01, 0.156E+00]  d Energy = 0.9839266E-01-0.292E-03
 d Force = 0.1682026E+01[ 0.142E+01, 0.195E+01]  d Ewald  = 0.1682084E+01-0.579E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.1138


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.747582    1.043981
  FORCE total and by dimension   18.082274    2.246482
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.711627  see above
  kinetic energy EKIN   =        11.423830
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.287796 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.2316: real time      0.2769
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135966.51 KBytes
  max/ min on nodes  :       7009.30       4327.49

    ORTHCH:  cpu time      0.2358: real time      0.2372
     LOOP+:  cpu time      8.6652: real time      8.8113


--------------------------------------- Iteration    762(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.8235: real time      2.8466
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9463: real time      2.9704

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.8927453E-01  (-0.2687682E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0950866 magnetization 

  free energy =  -0.179980086959E+04  energy without entropy=  -0.179980086959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0795: real time      0.0839
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2305: real time      0.2321
  RMM-DIIS:  cpu time      1.0459: real time      1.0532
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4761: real time      1.4901

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1711185E-02  (-0.1809280E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0957971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6145
  0.6145

  free energy =  -0.179980258077E+04  energy without entropy=  -0.179980258077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.2193: real time      1.2285
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6315: real time      1.6435

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4649031E-03  (-0.4625297E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0961815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7044
  0.7044  0.7044

  free energy =  -0.179980304567E+04  energy without entropy=  -0.179980304567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      0.9135: real time      0.9200
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2722: real time      1.2811

 eigenvalue-minimisations  :  1218
 total energy-change (2. order) :-0.2901563E-04  (-0.5445999E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0961815 magnetization 

  free energy =  -0.179980307469E+04  energy without entropy=  -0.179980307469E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5838: real time      0.5875
    FORCOR:  cpu time      0.1016: real time      0.1021
    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  =     -1799.80307469 eV

  energy  without entropy=    -1799.80307469  energy(sigma->0) =    -1799.80307469
 
 d Force = 0.9110956E-01[ 0.329E-01, 0.149E+00]  d Energy = 0.9144815E-01-0.339E-03
 d Force = 0.1644769E+01[ 0.138E+01, 0.191E+01]  d Ewald  = 0.1644856E+01-0.873E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.754432    1.042551
  FORCE total and by dimension   18.057511    2.376369
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.803075  see above
  kinetic energy EKIN   =        11.514873
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.288202 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1846: real time      0.2429
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135968.82 KBytes
  max/ min on nodes  :       7006.01       4329.64

    ORTHCH:  cpu time      0.2224: real time      0.2238
     LOOP+:  cpu time      8.6635: real time      8.7912


--------------------------------------- Iteration    763(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8695: real time      2.8918
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9942: real time      3.0173

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.8056197E-01  (-0.2199610E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0931221 magnetization 

  free energy =  -0.179988360764E+04  energy without entropy=  -0.179988360764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.0237: real time      1.0310
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4393: real time      1.4494

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1640760E-02  (-0.1742930E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0938978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6450
  0.6450

  free energy =  -0.179988524840E+04  energy without entropy=  -0.179988524840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      1.2320: real time      1.2412
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6429: real time      1.6550

 eigenvalue-minimisations  :  1822
 total energy-change (2. order) :-0.4567264E-03  (-0.4552903E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0943904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7041
  0.7041  0.7041

  free energy =  -0.179988570513E+04  energy without entropy=  -0.179988570513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2322: real time      0.2338
  RMM-DIIS:  cpu time      0.8488: real time      0.8551
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2098: real time      1.2186

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.2617997E-04  (-0.5004280E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0943904 magnetization 

  free energy =  -0.179988573131E+04  energy without entropy=  -0.179988573131E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5838: real time      0.5872
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.88573131 eV

  energy  without entropy=    -1799.88573131  energy(sigma->0) =    -1799.88573131
 
 d Force = 0.8226761E-01[ 0.233E-01, 0.141E+00]  d Energy = 0.8265662E-01-0.389E-03
 d Force = 0.1608079E+01[ 0.134E+01, 0.187E+01]  d Ewald  = 0.1608178E+01-0.987E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0753: 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     2.800816    1.041855
  FORCE total and by dimension   18.045456    2.508260
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.885731  see above
  kinetic energy EKIN   =        11.597108
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.288623 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1831: real time      0.2177
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135971.28 KBytes
  max/ min on nodes  :       7004.37       4330.37

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.6221: real time      8.7563


--------------------------------------- Iteration    764(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0617
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7474: real time      2.7680
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8715: real time      2.8930

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.7044088E-01  (-0.2461011E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0921354 magnetization 

  free energy =  -0.179995614601E+04  energy without entropy=  -0.179995614601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0785: real time      0.0804
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      1.0614: real time      1.0689
    ORTHCH:  cpu time      0.0567: real time      0.0572
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4932: real time      1.5051

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1558407E-02  (-0.1658055E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0927212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6680
  0.6680

  free energy =  -0.179995770442E+04  energy without entropy=  -0.179995770442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.2598: real time      1.2688
    ORTHCH:  cpu time      0.0599: real time      0.0603
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6723: real time      1.6844

 eigenvalue-minimisations  :  1821
 total energy-change (2. order) :-0.4301435E-03  (-0.4304495E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0930196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6846
  0.6846  0.6846

  free energy =  -0.179995813456E+04  energy without entropy=  -0.179995813456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0734: real time      0.0740
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2319: real time      0.2337
  RMM-DIIS:  cpu time      0.8424: real time      0.8486
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2161: real time      1.2250

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.2571123E-04  (-0.4848287E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0930196 magnetization 

  free energy =  -0.179995816027E+04  energy without entropy=  -0.179995816027E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5824: real time      0.5859
    FORCOR:  cpu time      0.1010: real time      0.1015
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.95816027 eV

  energy  without entropy=    -1799.95816027  energy(sigma->0) =    -1799.95816027
 
 d Force = 0.7204552E-01[ 0.127E-01, 0.131E+00]  d Energy = 0.7242896E-01-0.383E-03
 d Force = 0.1574533E+01[ 0.131E+01, 0.184E+01]  d Ewald  = 0.1574653E+01-0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.918472    1.041988
  FORCE total and by dimension   18.047757    2.617938
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.958160  see above
  kinetic energy EKIN   =        11.669159
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.93 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.289001 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1888: real time      0.1997
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135973.89 KBytes
  max/ min on nodes  :       7002.08       4331.64

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.5916: real time      8.6690


--------------------------------------- Iteration    765(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7971: real time      2.8202
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9199: real time      2.9440

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.5942580E-01  (-0.2807983E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0911984 magnetization 

  free energy =  -0.180001756037E+04  energy without entropy=  -0.180001756037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0844: real time      1.0947
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0971: real time      0.0976
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5408: real time      1.5540

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1656008E-02  (-0.1752224E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0916780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6738
  0.6738

  free energy =  -0.180001921637E+04  energy without entropy=  -0.180001921637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0635: real time      0.0640
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2316: real time      0.2332
  RMM-DIIS:  cpu time      1.2317: real time      1.2407
    ORTHCH:  cpu time      0.0620: real time      0.0624
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6544: real time      1.6662

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4131925E-03  (-0.4121469E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0920208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6711
  0.6711  0.6711

  free energy =  -0.180001962957E+04  energy without entropy=  -0.180001962957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      0.8518: real time      0.8579
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2100: real time      1.2184

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.3101079E-04  (-0.5080981E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0920208 magnetization 

  free energy =  -0.180001966058E+04  energy without entropy=  -0.180001966058E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5807: real time      0.5844
    FORCOR:  cpu time      0.0985: 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  =     -1800.01966058 eV

  energy  without entropy=    -1800.01966058  energy(sigma->0) =    -1800.01966058
 
 d Force = 0.6115316E-01[ 0.146E-02, 0.121E+00]  d Energy = 0.6150030E-01-0.347E-03
 d Force = 0.1545947E+01[ 0.128E+01, 0.181E+01]  d Ewald  = 0.1546088E+01-0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0855


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.008003    1.042636
  FORCE total and by dimension   18.058979    2.702191
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.019661  see above
  kinetic energy EKIN   =        11.730348
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.289312 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1850: real time      0.2192
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135970.78 KBytes
  max/ min on nodes  :       6997.80       4336.28

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.6579: real time      8.7721


--------------------------------------- Iteration    766(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      4.2580: real time      4.2834
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      4.3804: real time      4.4066

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4780018E-01  (-0.2169601E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0902521 magnetization 

  free energy =  -0.180006742975E+04  energy without entropy=  -0.180006742975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.1450: real time      1.1529
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0560: real time      0.0563
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5610: real time      1.5727

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1962488E-02  (-0.2074022E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0910516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6239
  0.6239

  free energy =  -0.180006939224E+04  energy without entropy=  -0.180006939224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0901: real time      0.0907
    SETDIJ:  cpu time      0.0144: real time      0.0144
    EDDIAG:  cpu time      0.2519: real time      0.2536
  RMM-DIIS:  cpu time      2.7747: real time      2.7875
    ORTHCH:  cpu time      0.0577: real time      0.0581
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.2398: real time      3.2556

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.5790360E-03  (-0.5821730E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0915447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6499
  0.6499  0.6499

  free energy =  -0.180006997127E+04  energy without entropy=  -0.180006997127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0577: real time      0.0582
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2260: real time      0.2275
  RMM-DIIS:  cpu time      0.8668: real time      0.8736
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2191: real time      1.2283

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.3159958E-04  (-0.5612991E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0915447 magnetization 

  free energy =  -0.180007000287E+04  energy without entropy=  -0.180007000287E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5818: real time      0.5855
    FORCOR:  cpu time      0.1003: real time      0.1008
    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  =     -1800.07000287 eV

  energy  without entropy=    -1800.07000287  energy(sigma->0) =    -1800.07000287
 
 d Force = 0.4996783E-01[-0.999E-02, 0.110E+00]  d Energy = 0.5034230E-01-0.374E-03
 d Force = 0.1523507E+01[ 0.126E+01, 0.179E+01]  d Ewald  = 0.1523668E+01-0.161E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     3.076201    1.044016
  FORCE total and by dimension   18.082895    2.768284
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.070003  see above
  kinetic energy EKIN   =        11.780384
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.289619 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1847: real time      0.2194
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135973.10 KBytes
  max/ min on nodes  :       6997.84       4338.55

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time     11.7347: real time     11.8563


--------------------------------------- Iteration    767(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7054: real time      2.7251
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8296: real time      2.8501

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3688785E-01  (-0.3579007E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0906870 magnetization 

  free energy =  -0.180010685913E+04  energy without entropy=  -0.180010685913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0640: real time      1.0711
    ORTHCH:  cpu time      0.0717: real time      0.0720
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4899: real time      1.4996

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1951876E-02  (-0.2101222E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0910128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6617
  0.6617

  free energy =  -0.180010881100E+04  energy without entropy=  -0.180010881100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      1.2248: real time      1.2341
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6347: real time      1.6465

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5171254E-03  (-0.5131375E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0913451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7551
  0.7551  0.7551

  free energy =  -0.180010932813E+04  energy without entropy=  -0.180010932813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2978: real time      0.2996
  RMM-DIIS:  cpu time      1.0633: real time      1.0704
    ORTHCH:  cpu time      0.0665: real time      0.0669
       DOS:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5030: real time      1.5128

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.2773011E-04  (-0.6274514E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0913451 magnetization 

  free energy =  -0.180010935586E+04  energy without entropy=  -0.180010935586E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0557: real time      0.0560
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.6114: real time      0.6150
    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  =     -1800.10935586 eV

  energy  without entropy=    -1800.10935586  energy(sigma->0) =    -1800.10935586
 
 d Force = 0.3897544E-01[-0.211E-01, 0.990E-01]  d Energy = 0.3935299E-01-0.378E-03
 d Force = 0.1507768E+01[ 0.124E+01, 0.177E+01]  d Ewald  = 0.1507960E+01-0.192E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.120888    1.045902
  FORCE total and by dimension   18.115553    2.813136
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.109356  see above
  kinetic energy EKIN   =        11.819450
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.289906 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.005
    WAVPRE:  cpu time      0.1876: real time      0.2025
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135965.57 KBytes
  max/ min on nodes  :       6994.77       4339.15

    ORTHCH:  cpu time      0.2217: real time      0.2231
     LOOP+:  cpu time      8.8276: real time      8.9062


--------------------------------------- Iteration    768(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7191: real time      2.7394
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8436: real time      2.8648

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2664510E-01  (-0.2964920E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0910176 magnetization 

  free energy =  -0.180013597323E+04  energy without entropy=  -0.180013597323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.0609: real time      1.0730
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4740: real time      1.4888

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1784588E-02  (-0.1927919E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0915198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6544
  0.6544

  free energy =  -0.180013775782E+04  energy without entropy=  -0.180013775782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2725: real time      0.2741
  RMM-DIIS:  cpu time      1.3383: real time      1.3475
    ORTHCH:  cpu time      0.0760: real time      0.0766
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.5667: real time      0.5687
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.3255: real time      2.3395

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4594355E-03  (-0.4578460E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0918871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7498
  0.7498  0.7498

  free energy =  -0.180013821725E+04  energy without entropy=  -0.180013821725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0819: real time      0.0843
    SETDIJ:  cpu time      0.0187: real time      0.0188
    EDDIAG:  cpu time      1.0256: real time      1.0300
  RMM-DIIS:  cpu time      0.8590: real time      0.8698
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.0422: real time      2.0602

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.2510141E-04  (-0.5719760E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0918871 magnetization 

  free energy =  -0.180013824235E+04  energy without entropy=  -0.180013824235E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0485: real time      0.0488
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5818: real time      0.5851
    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  =     -1800.13824235 eV

  energy  without entropy=    -1800.13824235  energy(sigma->0) =    -1800.13824235
 
 d Force = 0.2854720E-01[-0.316E-01, 0.887E-01]  d Energy = 0.2888649E-01-0.339E-03
 d Force = 0.1498397E+01[ 0.123E+01, 0.177E+01]  d Ewald  = 0.1498603E+01-0.206E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.143665    1.048244
  FORCE total and by dimension   18.156120    2.839054
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.138242  see above
  kinetic energy EKIN   =        11.848104
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.290138 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1888: real time      0.2018
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135958.47 KBytes
  max/ min on nodes  :       6994.20       4339.29

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time     10.0401: real time     10.1360


--------------------------------------- Iteration    769(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7429: real time      2.7639
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8665: real time      2.8885

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1668947E-01  (-0.2469710E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.0921115 magnetization 

  free energy =  -0.180015490672E+04  energy without entropy=  -0.180015490672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2478: real time      0.2498
  RMM-DIIS:  cpu time      1.0200: real time      1.0274
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4496: real time      1.4602

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1943312E-02  (-0.2066773E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0924627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6559
  0.6559

  free energy =  -0.180015685004E+04  energy without entropy=  -0.180015685004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      1.2414: real time      1.2648
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6552: real time      1.6813

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.5316534E-03  (-0.5264949E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0928283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7046
  0.7046  0.7046

  free energy =  -0.180015738169E+04  energy without entropy=  -0.180015738169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2299: real time      0.2316
  RMM-DIIS:  cpu time      0.8684: real time      0.8762
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2265: real time      1.2368

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.3091610E-04  (-0.5920225E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0928283 magnetization 

  free energy =  -0.180015741261E+04  energy without entropy=  -0.180015741261E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5794: real time      0.5828
    FORCOR:  cpu time      0.1008: 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  =     -1800.15741261 eV

  energy  without entropy=    -1800.15741261  energy(sigma->0) =    -1800.15741261
 
 d Force = 0.1881294E-01[-0.414E-01, 0.790E-01]  d Energy = 0.1917025E-01-0.357E-03
 d Force = 0.1494223E+01[ 0.123E+01, 0.176E+01]  d Ewald  = 0.1494459E+01-0.237E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.141054    1.050696
  FORCE total and by dimension   18.198584    2.841739
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.157413  see above
  kinetic energy EKIN   =        11.867031
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.290382 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1899: real time      0.2021
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135975.17 KBytes
  max/ min on nodes  :       6994.45       4341.25

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.5352: real time      8.6283


--------------------------------------- Iteration    770(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7281: real time      2.7492
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8512: real time      2.8732

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.7693674E-02  (-0.2822997E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0934382 magnetization 

  free energy =  -0.180016507536E+04  energy without entropy=  -0.180016507536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2284: real time      0.2301
  RMM-DIIS:  cpu time      1.0246: real time      1.0317
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4344: real time      1.4443

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2045433E-02  (-0.2158458E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0938167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6726
  0.6726

  free energy =  -0.180016712080E+04  energy without entropy=  -0.180016712080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      1.4824: real time      1.4919
    ORTHCH:  cpu time      0.0696: real time      0.0700
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0629: real time      0.0632
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9162: real time      1.9285

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5576362E-03  (-0.5542349E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0941734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6967
  0.6967  0.6967

  free energy =  -0.180016767843E+04  energy without entropy=  -0.180016767843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0815: real time      0.1181
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2264: real time      0.2279
  RMM-DIIS:  cpu time      0.9067: real time      0.9134
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2832: real time      1.3283

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.3824592E-04  (-0.6323832E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0941734 magnetization 

  free energy =  -0.180016771668E+04  energy without entropy=  -0.180016771668E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5834: real time      0.5872
    FORCOR:  cpu time      0.1018: 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  =     -1800.16771668 eV

  energy  without entropy=    -1800.16771668  energy(sigma->0) =    -1800.16771668
 
 d Force = 0.9884261E-02[-0.503E-01, 0.701E-01]  d Energy = 0.1030407E-01-0.420E-03
 d Force = 0.1493610E+01[ 0.122E+01, 0.176E+01]  d Ewald  = 0.1493860E+01-0.250E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: 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     3.118496    1.053131
  FORCE total and by dimension   18.240765    2.825798
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.167717  see above
  kinetic energy EKIN   =        11.877028
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.290689 eV

  maximum distance moved by ions :      0.16E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   303.054
 mean temperature <T/S>/<1/S>  :   303.054

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1932: real time      0.2145
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135961.27 KBytes
  max/ min on nodes  :       6992.42       4343.73

    ORTHCH:  cpu time      0.2676: real time      0.2691
     LOOP+:  cpu time      8.8748: real time      8.9987


--------------------------------------- Iteration    771(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7604: real time      2.7800
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8839: real time      2.9045

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.3456737E-04  (-0.2916637E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0952708 magnetization 

  free energy =  -0.180016771300E+04  energy without entropy=  -0.180016771300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2275: real time      0.2292
  RMM-DIIS:  cpu time      1.0221: real time      1.0289
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0021: real time      0.0025
    CHARGE:  cpu time      0.0746: real time      0.0793
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4571: real time      1.4716

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1802116E-02  (-0.1905393E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0955973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6677
  0.6677

  free energy =  -0.180016951512E+04  energy without entropy=  -0.180016951512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0802: real time      0.0817
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.3318: real time      0.3372
  RMM-DIIS:  cpu time      1.4104: real time      1.4438
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0002
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.9429: real time      1.9839

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4460346E-03  (-0.4457940E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0959176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6628
  0.6628  0.6628

  free energy =  -0.180016996115E+04  energy without entropy=  -0.180016996115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2782: real time      0.2808
  RMM-DIIS:  cpu time      0.8947: real time      0.9007
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.3007: real time      1.3103

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.3096611E-04  (-0.5410383E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0959176 magnetization 

  free energy =  -0.180016999212E+04  energy without entropy=  -0.180016999212E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5839: real time      0.5874
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.16999212 eV

  energy  without entropy=    -1800.16999212  energy(sigma->0) =    -1800.16999212
 
 d Force = 0.1853206E-02[-0.584E-01, 0.621E-01]  d Energy = 0.2275438E-02-0.422E-03
 d Force = 0.1494609E+01[ 0.122E+01, 0.176E+01]  d Ewald  = 0.1494881E+01-0.273E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.076806    1.055279
  FORCE total and by dimension   18.277971    2.793108
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.169992  see above
  kinetic energy EKIN   =        11.878985
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.291007 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2044: real time      0.2158
    FEWALD:  cpu time      0.0207: real time      0.0208

 real space projection operators:
  total allocation   :     135951.01 KBytes
  max/ min on nodes  :       6992.25       4343.93

    ORTHCH:  cpu time      0.2588: real time      0.2603
     LOOP+:  cpu time      8.9888: real time      9.0968


--------------------------------------- Iteration    772(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7786: real time      2.7989
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9017: real time      2.9229

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.7126020E-02  (-0.2413109E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0975289 magnetization 

  free energy =  -0.180016283513E+04  energy without entropy=  -0.180016283513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0202: real time      1.0274
    ORTHCH:  cpu time      0.0585: real time      0.0589
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4345: real time      1.4445

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1662646E-02  (-0.1771900E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0979720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6380
  0.6380

  free energy =  -0.180016449778E+04  energy without entropy=  -0.180016449778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2282: real time      0.2307
  RMM-DIIS:  cpu time      1.2189: real time      1.2282
    ORTHCH:  cpu time      0.0562: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6276: real time      1.6409

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4118297E-03  (-0.4164046E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0983309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6550
  0.6550  0.6550

  free energy =  -0.180016490961E+04  energy without entropy=  -0.180016490961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2299: real time      0.2387
  RMM-DIIS:  cpu time      0.8577: real time      0.8634
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.2154: real time      1.2309

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.2139209E-04  (-0.4769848E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0983309 magnetization 

  free energy =  -0.180016493100E+04  energy without entropy=  -0.180016493100E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5812: real time      0.5844
    FORCOR:  cpu time      0.1021: real time      0.1025
    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  =     -1800.16493100 eV

  energy  without entropy=    -1800.16493100  energy(sigma->0) =    -1800.16493100
 
 d Force =-0.5434617E-02[-0.658E-01, 0.549E-01]  d Energy =-0.5061118E-02-0.373E-03
 d Force = 0.1495430E+01[ 0.122E+01, 0.177E+01]  d Ewald  = 0.1495715E+01-0.285E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: 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     3.018385    1.057212
  FORCE total and by dimension   18.311450    2.744786
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.164931  see above
  kinetic energy EKIN   =        11.873644
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.291287 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.1893: real time      0.2006
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135952.54 KBytes
  max/ min on nodes  :       6991.09       4345.26

    ORTHCH:  cpu time      0.2608: real time      0.2623
     LOOP+:  cpu time      8.5553: real time      8.6399


--------------------------------------- Iteration    773(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0863: real time      0.0870
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7662: real time      2.7863
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9171: real time      2.9381

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1423445E-01  (-0.2501264E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1003238 magnetization 

  free energy =  -0.180015067516E+04  energy without entropy=  -0.180015067516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2293: real time      0.2311
  RMM-DIIS:  cpu time      1.0179: real time      1.0246
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4274: real time      1.4371

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1847003E-02  (-0.1996652E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1006083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6428
  0.6428

  free energy =  -0.180015252216E+04  energy without entropy=  -0.180015252216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2275: real time      0.2293
  RMM-DIIS:  cpu time      1.2241: real time      1.2326
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6342: real time      1.6456

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5118089E-03  (-0.5165059E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1009739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7183
  0.7183  0.7183

  free energy =  -0.180015303397E+04  energy without entropy=  -0.180015303397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.8844: real time      0.8908
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2401: real time      1.2487

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.2011927E-04  (-0.5672767E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1009739 magnetization 

  free energy =  -0.180015305409E+04  energy without entropy=  -0.180015305409E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5830: real time      0.5864
    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  =     -1800.15305409 eV

  energy  without entropy=    -1800.15305409  energy(sigma->0) =    -1800.15305409
 
 d Force =-0.1222530E-01[-0.727E-01, 0.482E-01]  d Energy =-0.1187691E-01-0.348E-03
 d Force = 0.1494286E+01[ 0.122E+01, 0.177E+01]  d Ewald  = 0.1494586E+01-0.300E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: 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     2.944151    1.058868
  FORCE total and by dimension   18.340137    2.681553
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.153054  see above
  kinetic energy EKIN   =        11.861505
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.291550 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1887: real time      0.2026
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135953.09 KBytes
  max/ min on nodes  :       6989.72       4345.89

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.5584: real time      8.6344


--------------------------------------- Iteration    774(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7968: real time      2.8162
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.9197: real time      2.9400

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2102659E-01  (-0.3273853E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1029386 magnetization 

  free energy =  -0.180013200738E+04  energy without entropy=  -0.180013200738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0617: real time      0.0621
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.3003: real time      0.3021
  RMM-DIIS:  cpu time      1.0768: real time      1.0839
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5604: real time      1.5702

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2029065E-02  (-0.2196458E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1034633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6604
  0.6604

  free energy =  -0.180013403645E+04  energy without entropy=  -0.180013403645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.2168: real time      1.2268
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6279: real time      1.6407

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5408391E-03  (-0.5407992E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1039738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7438
  0.7438  0.7438

  free energy =  -0.180013457729E+04  energy without entropy=  -0.180013457729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.8858: real time      0.8922
    ORTHCH:  cpu time      0.0573: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2438: real time      1.2526

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.2521468E-04  (-0.6409939E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1039738 magnetization 

  free energy =  -0.180013460250E+04  energy without entropy=  -0.180013460250E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5817: real time      0.5851
    FORCOR:  cpu time      0.1008: 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  =     -1800.13460250 eV

  energy  without entropy=    -1800.13460250  energy(sigma->0) =    -1800.13460250
 
 d Force =-0.1886375E-01[-0.797E-01, 0.420E-01]  d Energy =-0.1845159E-01-0.412E-03
 d Force = 0.1490234E+01[ 0.121E+01, 0.177E+01]  d Ewald  = 0.1490537E+01-0.303E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.858095    1.060327
  FORCE total and by dimension   18.365401    2.612964
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.134602  see above
  kinetic energy EKIN   =        11.842722
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.42 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.291881 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1838: real time      0.2240
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135967.42 KBytes
  max/ min on nodes  :       6990.40       4347.87

    ORTHCH:  cpu time      0.2252: real time      0.2266
     LOOP+:  cpu time      8.6885: real time      8.7908


--------------------------------------- Iteration    775(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.9210: real time      2.9461
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0456: real time      3.0715

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2735614E-01  (-0.2576992E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1069404 magnetization 

  free energy =  -0.180010722115E+04  energy without entropy=  -0.180010722115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2298: real time      0.2312
  RMM-DIIS:  cpu time      1.0440: real time      1.0511
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4550: real time      1.4647

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1800824E-02  (-0.1937034E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1071007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6406
  0.6406

  free energy =  -0.180010902197E+04  energy without entropy=  -0.180010902197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2791: real time      0.2807
  RMM-DIIS:  cpu time      1.2249: real time      1.2332
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6844: real time      1.6956

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.4878388E-03  (-0.4900518E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1072770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6925
  0.6925  0.6925

  free energy =  -0.180010950981E+04  energy without entropy=  -0.180010950981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0787: real time      0.0832
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2254: real time      0.2268
  RMM-DIIS:  cpu time      0.8694: real time      0.8757
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2421: real time      1.2546

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2300106E-04  (-0.5513086E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1072770 magnetization 

  free energy =  -0.180010953281E+04  energy without entropy=  -0.180010953281E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5932: real time      0.5967
    FORCOR:  cpu time      0.1226: real time      0.1231
    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  =     -1800.10953281 eV

  energy  without entropy=    -1800.10953281  energy(sigma->0) =    -1800.10953281
 
 d Force =-0.2548245E-01[-0.866E-01, 0.356E-01]  d Energy =-0.2506969E-01-0.413E-03
 d Force = 0.1483195E+01[ 0.121E+01, 0.176E+01]  d Ewald  = 0.1483494E+01-0.299E-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     2.818072    1.061895
  FORCE total and by dimension   18.392558    2.576667
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.109533  see above
  kinetic energy EKIN   =        11.817331
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.292202 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1878: real time      0.2009
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135968.06 KBytes
  max/ min on nodes  :       6989.60       4348.84

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.7973: real time      8.8823


--------------------------------------- Iteration    776(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7586: real time      2.7786
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8831: real time      2.9041

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3373471E-01  (-0.2813632E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1100143 magnetization 

  free energy =  -0.180007577510E+04  energy without entropy=  -0.180007577510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      1.0518: real time      1.0601
    ORTHCH:  cpu time      0.0581: real time      0.0585
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4691: real time      1.4801

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1876135E-02  (-0.2024417E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1104597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6503
  0.6503

  free energy =  -0.180007765123E+04  energy without entropy=  -0.180007765123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2297: real time      0.2316
  RMM-DIIS:  cpu time      1.2249: real time      1.2337
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6347: real time      1.6468

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4918043E-03  (-0.4948477E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1108784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7233
  0.7233  0.7233

  free energy =  -0.180007814304E+04  energy without entropy=  -0.180007814304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.8740: real time      0.8803
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2317: real time      1.2403

 eigenvalue-minimisations  :  1246
 total energy-change (2. order) :-0.2311565E-04  (-0.5799958E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1108784 magnetization 

  free energy =  -0.180007816615E+04  energy without entropy=  -0.180007816615E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5827: real time      0.5860
    FORCOR:  cpu time      0.1016: real time      0.1022
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.07816615 eV

  energy  without entropy=    -1800.07816615  energy(sigma->0) =    -1800.07816615
 
 d Force =-0.3178528E-01[-0.930E-01, 0.295E-01]  d Energy =-0.3136666E-01-0.419E-03
 d Force = 0.1474326E+01[ 0.120E+01, 0.175E+01]  d Ewald  = 0.1474598E+01-0.273E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.746005    1.063998
  FORCE total and by dimension   18.428978    2.501740
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.078166  see above
  kinetic energy EKIN   =        11.785663
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.292504 eV

  maximum distance moved by ions :      0.17E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1902: real time      0.2017
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135964.78 KBytes
  max/ min on nodes  :       6988.50       4350.91

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.5584: real time      8.6344


--------------------------------------- Iteration    777(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7480: real time      2.7690
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8726: real time      2.8945

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3936461E-01  (-0.2582590E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1139300 magnetization 

  free energy =  -0.180003877843E+04  energy without entropy=  -0.180003877843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2361: real time      0.2377
  RMM-DIIS:  cpu time      1.0247: real time      1.0321
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4427: real time      1.4528

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1947763E-02  (-0.2079489E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1142620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6574
  0.6574

  free energy =  -0.180004072619E+04  energy without entropy=  -0.180004072619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2911: real time      0.2931
  RMM-DIIS:  cpu time      1.2394: real time      1.2484
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7101: real time      1.7222

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5349707E-03  (-0.5358093E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1146131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6997
  0.6997  0.6997

  free energy =  -0.180004126116E+04  energy without entropy=  -0.180004126116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0828
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2330: real time      0.2345
  RMM-DIIS:  cpu time      0.8747: real time      0.8810
    ORTHCH:  cpu time      0.0702: real time      0.0706
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2712: real time      1.2812

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.2915681E-04  (-0.5834145E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1146131 magnetization 

  free energy =  -0.180004129032E+04  energy without entropy=  -0.180004129032E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5904: real time      0.5939
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.04129032 eV

  energy  without entropy=    -1800.04129032  energy(sigma->0) =    -1800.04129032
 
 d Force =-0.3727612E-01[-0.985E-01, 0.239E-01]  d Energy =-0.3687584E-01-0.400E-03
 d Force = 0.1465648E+01[ 0.119E+01, 0.174E+01]  d Ewald  = 0.1465893E+01-0.245E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.637448    1.066810
  FORCE total and by dimension   18.477694    2.389168
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.041290  see above
  kinetic energy EKIN   =        11.748539
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.292751 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1895: real time      0.2012
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135979.02 KBytes
  max/ min on nodes  :       6988.57       4350.73

    ORTHCH:  cpu time      0.2230: real time      0.2245
     LOOP+:  cpu time      8.6416: real time      8.7194


--------------------------------------- Iteration    778(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7498: real time      2.7699
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8737: real time      2.8946

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4332774E-01  (-0.3014180E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1177962 magnetization 

  free energy =  -0.179999793342E+04  energy without entropy=  -0.179999793342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.0749: real time      1.0834
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4870: real time      1.4983

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1933471E-02  (-0.2043703E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1182267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6402
  0.6402

  free energy =  -0.179999986689E+04  energy without entropy=  -0.179999986689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2725: real time      0.2766
  RMM-DIIS:  cpu time      1.2732: real time      1.2833
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7255: real time      1.7408

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4976868E-03  (-0.4998518E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1185899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6621
  0.6621  0.6621

  free energy =  -0.180000036458E+04  energy without entropy=  -0.180000036458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      0.8672: real time      0.8733
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2247: real time      1.2332

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2962509E-04  (-0.5699966E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1185899 magnetization 

  free energy =  -0.180000039420E+04  energy without entropy=  -0.180000039420E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0494: real time      0.0495
    FORNL :  cpu time      0.6196: real time      0.6232
    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  =     -1800.00039420 eV

  energy  without entropy=    -1800.00039420  energy(sigma->0) =    -1800.00039420
 
 d Force =-0.4132147E-01[-0.102E+00, 0.197E-01]  d Energy =-0.4089611E-01-0.425E-03
 d Force = 0.1459859E+01[ 0.118E+01, 0.174E+01]  d Ewald  = 0.1460057E+01-0.199E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.694967    1.070496
  FORCE total and by dimension   18.541535    2.239024
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.000394  see above
  kinetic energy EKIN   =        11.707412
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.292982 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1903: real time      0.2017
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135970.25 KBytes
  max/ min on nodes  :       6987.94       4351.98

    ORTHCH:  cpu time      0.2233: real time      0.2247
     LOOP+:  cpu time      8.7010: real time      8.7795


--------------------------------------- Iteration    779(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.7583: real time      2.7792
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0510
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8833: real time      2.9052

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.4494652E-01  (-0.3141437E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1221375 magnetization 

  free energy =  -0.179995541806E+04  energy without entropy=  -0.179995541805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2341: real time      0.2356
  RMM-DIIS:  cpu time      1.0240: real time      1.0314
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4381: real time      1.4482

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1828061E-02  (-0.1929435E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1222756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6152
  0.6152

  free energy =  -0.179995724612E+04  energy without entropy=  -0.179995724612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.2298: real time      1.2406
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6424: real time      1.6559

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4549638E-03  (-0.4578462E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1224519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6733
  0.6733  0.6733

  free energy =  -0.179995770108E+04  energy without entropy=  -0.179995770108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2335: real time      0.2352
  RMM-DIIS:  cpu time      0.8502: real time      0.8635
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2123: real time      1.2282

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.2605343E-04  (-0.5309339E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1224519 magnetization 

  free energy =  -0.179995772713E+04  energy without entropy=  -0.179995772713E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      1.1384: real time      1.1439
    FORCOR:  cpu time      0.1038: real time      0.1041
    FORHAR:  cpu time      0.0521: real time      0.0522
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.95772713 eV

  energy  without entropy=    -1799.95772713  energy(sigma->0) =    -1799.95772713
 
 d Force =-0.4304066E-01[-0.103E+00, 0.174E-01]  d Energy =-0.4266707E-01-0.374E-03
 d Force = 0.1459577E+01[ 0.118E+01, 0.173E+01]  d Ewald  = 0.1459726E+01-0.150E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: 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     3.003071    1.074991
  FORCE total and by dimension   18.619396    2.433672
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.957727  see above
  kinetic energy EKIN   =        11.664608
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.81 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.293119 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1890: real time      0.2005
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135955.95 KBytes
  max/ min on nodes  :       6986.44       4354.13

    ORTHCH:  cpu time      0.2227: real time      0.2239
     LOOP+:  cpu time      9.0762: real time      9.1631


--------------------------------------- Iteration    780(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7592: real time      2.7798
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8810: real time      2.9026

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.4374713E-01  (-0.2843121E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1261202 magnetization 

  free energy =  -0.179991395395E+04  energy without entropy=  -0.179991395395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      1.0219: real time      1.0292
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4323: real time      1.4425

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1893566E-02  (-0.2025638E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1261842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6023
  0.6023

  free energy =  -0.179991584752E+04  energy without entropy=  -0.179991584752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2316
  RMM-DIIS:  cpu time      1.2239: real time      1.2325
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6342: real time      1.6460

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4872204E-03  (-0.4926311E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1264132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7027
  0.7027  0.7027

  free energy =  -0.179991633474E+04  energy without entropy=  -0.179991633474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      0.8859: real time      0.8920
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2422: real time      1.2507

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.1921799E-04  (-0.5589896E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1264132 magnetization 

  free energy =  -0.179991635396E+04  energy without entropy=  -0.179991635396E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5951: real time      0.5988
    FORCOR:  cpu time      0.1229: real time      0.1234
    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  =     -1799.91635396 eV

  energy  without entropy=    -1799.91635396  energy(sigma->0) =    -1799.91635396
 
 d Force =-0.4163324E-01[-0.101E+00, 0.182E-01]  d Energy =-0.4137318E-01-0.260E-03
 d Force = 0.1467166E+01[ 0.119E+01, 0.174E+01]  d Ewald  = 0.1467255E+01-0.899E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0913: real time      0.0921


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.288884    1.079962
  FORCE total and by dimension   18.705488    2.726671
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.916354  see above
  kinetic energy EKIN   =        11.623239
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.293115 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   304.804
 mean temperature <T/S>/<1/S>  :   304.804

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1911: real time      0.2691
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135959.23 KBytes
  max/ min on nodes  :       6987.49       4354.62

    ORTHCH:  cpu time      0.2259: real time      0.2273
     LOOP+:  cpu time      8.5842: real time      8.7256


--------------------------------------- Iteration    781(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time      2.7529: real time      2.7722
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8784: real time      2.8986

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.3856670E-01  (-0.2721565E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1300098 magnetization 

  free energy =  -0.179987776804E+04  energy without entropy=  -0.179987776804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      1.0236: real time      1.0304
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4304: real time      1.4399

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1879963E-02  (-0.2012256E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1300301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6036
  0.6036

  free energy =  -0.179987964800E+04  energy without entropy=  -0.179987964800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.2238: real time      1.2342
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0523: real time      0.0527
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6348: real time      1.6482

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4958097E-03  (-0.4996457E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1301130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7460
  0.7460  0.7460

  free energy =  -0.179988014381E+04  energy without entropy=  -0.179988014381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      0.8824: real time      0.8888
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2376: real time      1.2463

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) :-0.2150357E-04  (-0.5817894E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1301130 magnetization 

  free energy =  -0.179988016532E+04  energy without entropy=  -0.179988016532E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5821: real time      0.5855
    FORCOR:  cpu time      0.1137: real time      0.1147
    FORHAR:  cpu time      0.0713: real time      0.0731
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.88016532 eV

  energy  without entropy=    -1799.88016532  energy(sigma->0) =    -1799.88016532
 
 d Force =-0.3643275E-01[-0.952E-01, 0.223E-01]  d Energy =-0.3618864E-01-0.244E-03
 d Force = 0.1483354E+01[ 0.121E+01, 0.175E+01]  d Ewald  = 0.1483401E+01-0.464E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0879


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.553586    1.084831
  FORCE total and by dimension   18.789824    2.964657
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.880165  see above
  kinetic energy EKIN   =        11.587074
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.293092 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1833: real time      0.2164
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135962.06 KBytes
  max/ min on nodes  :       6987.20       4356.73

    ORTHCH:  cpu time      0.2220: real time      0.2232
     LOOP+:  cpu time      8.5577: real time      8.6669


--------------------------------------- Iteration    782(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7238: real time      2.7450
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8473: real time      2.8694

 eigenvalue-minimisations  :  2628
 total energy-change (2. order) : 0.2915334E-01  (-0.2850631E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1333458 magnetization 

  free energy =  -0.179985099048E+04  energy without entropy=  -0.179985099048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2879: real time      0.2895
  RMM-DIIS:  cpu time      1.0239: real time      1.0311
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4924: real time      1.5024

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1871829E-02  (-0.1987514E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1335704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6420
  0.6420

  free energy =  -0.179985286231E+04  energy without entropy=  -0.179985286231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2338: real time      0.2356
  RMM-DIIS:  cpu time      1.2213: real time      1.2300
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6344: real time      1.6459

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4594208E-03  (-0.4579241E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1338150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7161
  0.7161  0.7161

  free energy =  -0.179985332173E+04  energy without entropy=  -0.179985332173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0833: real time      0.0885
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2335: real time      0.2350
  RMM-DIIS:  cpu time      0.9014: real time      0.9078
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2865: real time      1.3000

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.3076284E-04  (-0.5985095E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1338150 magnetization 

  free energy =  -0.179985335249E+04  energy without entropy=  -0.179985335249E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0531: real time      0.0534
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5843: real time      0.5877
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.85335249 eV

  energy  without entropy=    -1799.85335249  energy(sigma->0) =    -1799.85335249
 
 d Force =-0.2704897E-01[-0.848E-01, 0.307E-01]  d Energy =-0.2681283E-01-0.236E-03
 d Force = 0.1507075E+01[ 0.124E+01, 0.178E+01]  d Ewald  = 0.1507080E+01-0.457E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: 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     3.735731    1.088900
  FORCE total and by dimension   18.860308    3.136433
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.853352  see above
  kinetic energy EKIN   =        11.560266
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.293086 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1903: real time      0.2032
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135974.92 KBytes
  max/ min on nodes  :       6987.73       4358.30

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.6078: real time      8.6908


--------------------------------------- Iteration    783(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0737: real time      0.0743
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.7621: real time      2.7820
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9012: real time      2.9220

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.1573520E-01  (-0.3291090E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1366243 magnetization 

  free energy =  -0.179983758653E+04  energy without entropy=  -0.179983758653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0228: real time      1.0297
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4334: real time      1.4429

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1845196E-02  (-0.1924469E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1368775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6403
  0.6403

  free energy =  -0.179983943173E+04  energy without entropy=  -0.179983943173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2286: real time      0.2328
  RMM-DIIS:  cpu time      1.2151: real time      1.2235
    ORTHCH:  cpu time      0.0591: real time      0.0600
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6262: real time      1.6405

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4281208E-03  (-0.4257137E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1371136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6554
  0.6554  0.6554

  free energy =  -0.179983985985E+04  energy without entropy=  -0.179983985985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      0.8655: real time      0.8714
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2214: real time      1.2295

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.3465996E-04  (-0.5358618E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1371136 magnetization 

  free energy =  -0.179983989451E+04  energy without entropy=  -0.179983989451E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5818: real time      0.5850
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.83989451 eV

  energy  without entropy=    -1799.83989451  energy(sigma->0) =    -1799.83989451
 
 d Force =-0.1374313E-01[-0.705E-01, 0.430E-01]  d Energy =-0.1345798E-01-0.285E-03
 d Force = 0.1534933E+01[ 0.127E+01, 0.180E+01]  d Ewald  = 0.1534915E+01 0.182E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.823754    1.091163
  FORCE total and by dimension   18.899496    3.232321
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.839895  see above
  kinetic energy EKIN   =        11.546698
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.293197 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.1915: real time      0.2022
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135975.30 KBytes
  max/ min on nodes  :       6985.58       4358.41

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.5237: real time      8.5980


--------------------------------------- Iteration    784(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.6936: real time      2.7132
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8174: real time      2.8379

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.6117582E-03  (-0.2573571E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1392662 magnetization 

  free energy =  -0.179984047160E+04  energy without entropy=  -0.179984047160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.0655: real time      1.0725
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0529: real time      0.0532
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4793: real time      1.4890

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1800555E-02  (-0.1896347E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1397343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6308
  0.6308

  free energy =  -0.179984227216E+04  energy without entropy=  -0.179984227216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.2320: real time      1.2407
    ORTHCH:  cpu time      0.0920: real time      0.0924
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0550: real time      0.0553
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6804: real time      1.6919

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.4828441E-03  (-0.4857384E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1401245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6293
  0.6293  0.6293

  free energy =  -0.179984275500E+04  energy without entropy=  -0.179984275500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0831: real time      0.0850
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2280: real time      0.2296
  RMM-DIIS:  cpu time      0.8659: real time      0.8721
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2449: real time      1.2549

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.2859621E-04  (-0.5220117E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1401245 magnetization 

  free energy =  -0.179984278360E+04  energy without entropy=  -0.179984278360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5839: real time      0.5874
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.84278360 eV

  energy  without entropy=    -1799.84278360  energy(sigma->0) =    -1799.84278360
 
 d Force = 0.2688048E-02[-0.533E-01, 0.587E-01]  d Energy = 0.2889093E-02-0.201E-03
 d Force = 0.1561046E+01[ 0.129E+01, 0.183E+01]  d Ewald  = 0.1561006E+01 0.402E-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     3.813680    1.091037
  FORCE total and by dimension   18.897319    3.248546
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.842784  see above
  kinetic energy EKIN   =        11.549466
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.293317 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1896: real time      0.2023
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135967.64 KBytes
  max/ min on nodes  :       6984.84       4357.93

    ORTHCH:  cpu time      0.2221: real time      0.2234
     LOOP+:  cpu time      8.5642: real time      8.6403


--------------------------------------- Iteration    785(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7634: real time      2.7843
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8880: real time      2.9099

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1850596E-01  (-0.3099051E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1418788 magnetization 

  free energy =  -0.179986126096E+04  energy without entropy=  -0.179986126096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2296: real time      0.2313
  RMM-DIIS:  cpu time      1.0727: real time      1.0809
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4819: real time      1.4929

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1945039E-02  (-0.2080934E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1423373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6460
  0.6460

  free energy =  -0.179986320600E+04  energy without entropy=  -0.179986320600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0875
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2618: real time      0.2636
  RMM-DIIS:  cpu time      1.2097: real time      1.2319
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6819: real time      1.7069

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5347416E-03  (-0.5324826E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1425724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7453
  0.7453  0.7453

  free energy =  -0.179986374074E+04  energy without entropy=  -0.179986374074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2979: real time      0.2996
  RMM-DIIS:  cpu time      0.8813: real time      0.8877
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3070: real time      1.3161

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.2964330E-04  (-0.6185014E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1425724 magnetization 

  free energy =  -0.179986377038E+04  energy without entropy=  -0.179986377038E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5815: real time      0.5846
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.86377038 eV

  energy  without entropy=    -1799.86377038  energy(sigma->0) =    -1799.86377038
 
 d Force = 0.2078502E-01[-0.350E-01, 0.765E-01]  d Energy = 0.2098678E-01-0.202E-03
 d Force = 0.1577698E+01[ 0.131E+01, 0.185E+01]  d Ewald  = 0.1577650E+01 0.478E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     3.717218    1.088157
  FORCE total and by dimension   18.847435    3.185132
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.863770  see above
  kinetic energy EKIN   =        11.570218
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.293552 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1849: real time      0.2205
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135953.68 KBytes
  max/ min on nodes  :       6983.13       4354.96

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.6933: real time      8.8141


--------------------------------------- Iteration    786(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.6924: real time      2.7117
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8166: real time      2.8368

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3656098E-01  (-0.3693411E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1437186 magnetization 

  free energy =  -0.179990030172E+04  energy without entropy=  -0.179990030171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2322: real time      0.2336
  RMM-DIIS:  cpu time      1.0362: real time      1.0442
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4495: real time      1.4601

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1937423E-02  (-0.2065789E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1442512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6567
  0.6567

  free energy =  -0.179990223914E+04  energy without entropy=  -0.179990223914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2345: real time      0.2363
  RMM-DIIS:  cpu time      1.2092: real time      1.2180
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6268: real time      1.6386

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4664089E-03  (-0.4594395E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1445927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7469
  0.7469  0.7469

  free energy =  -0.179990270555E+04  energy without entropy=  -0.179990270554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2997: real time      0.3017
  RMM-DIIS:  cpu time      0.8767: real time      0.8832
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.3044: real time      1.3138

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.3318245E-04  (-0.6172275E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1445927 magnetization 

  free energy =  -0.179990273873E+04  energy without entropy=  -0.179990273873E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5791: real time      0.5825
    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  =     -1799.90273873 eV

  energy  without entropy=    -1799.90273873  energy(sigma->0) =    -1799.90273873
 
 d Force = 0.3875764E-01[-0.171E-01, 0.947E-01]  d Energy = 0.3896835E-01-0.211E-03
 d Force = 0.1576335E+01[ 0.130E+01, 0.185E+01]  d Ewald  = 0.1576291E+01 0.441E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: 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     3.592315    1.082309
  FORCE total and by dimension   18.746143    3.045108
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.902739  see above
  kinetic energy EKIN   =        11.608821
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.293917 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1859: real time      0.2057
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135943.43 KBytes
  max/ min on nodes  :       6983.34       4353.73

    ORTHCH:  cpu time      0.2264: real time      0.2280
     LOOP+:  cpu time      8.5336: real time      8.6719


--------------------------------------- Iteration    787(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0579: real time      0.0585
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7438: real time      2.7644
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8670: real time      2.8886

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5262648E-01  (-0.3183145E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1451382 magnetization 

  free energy =  -0.179995533203E+04  energy without entropy=  -0.179995533203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2327: real time      0.2341
  RMM-DIIS:  cpu time      1.0224: real time      1.0291
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4374: real time      1.4467

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1806822E-02  (-0.1893868E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1458648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6127
  0.6127

  free energy =  -0.179995713885E+04  energy without entropy=  -0.179995713885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2320: real time      0.2335
  RMM-DIIS:  cpu time      1.2170: real time      1.2258
    ORTHCH:  cpu time      0.0576: real time      0.0580
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6305: real time      1.6419

 eigenvalue-minimisations  :  1789
 total energy-change (2. order) :-0.4254854E-03  (-0.4232805E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1461733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6682
  0.6682  0.6682

  free energy =  -0.179995756434E+04  energy without entropy=  -0.179995756433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2346: real time      0.2363
  RMM-DIIS:  cpu time      0.8674: real time      0.8732
    ORTHCH:  cpu time      0.0809: real time      0.0812
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2550: real time      1.2634

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.3352667E-04  (-0.5468771E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1461733 magnetization 

  free energy =  -0.179995759787E+04  energy without entropy=  -0.179995759786E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0536: real time      0.0539
    FORLOC:  cpu time      0.0388: real time      0.0388
    FORNL :  cpu time      0.5981: real time      0.6012
    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  =     -1799.95759787 eV

  energy  without entropy=    -1799.95759786  energy(sigma->0) =    -1799.95759786
 
 d Force = 0.5470369E-01[-0.184E-02, 0.111E+00]  d Energy = 0.5485914E-01-0.155E-03
 d Force = 0.1548375E+01[ 0.127E+01, 0.183E+01]  d Ewald  = 0.1548325E+01 0.493E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: 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     3.411719    1.073900
  FORCE total and by dimension   18.600494    2.839820
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.957598  see above
  kinetic energy EKIN   =        11.663263
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.294335 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1885: real time      0.2010
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135943.19 KBytes
  max/ min on nodes  :       6983.57       4352.09

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.5492: real time      8.6287


--------------------------------------- Iteration    788(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8548: real time      2.8753
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9778: real time      2.9991

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.6450489E-01  (-0.2888127E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1461706 magnetization 

  free energy =  -0.180002206923E+04  energy without entropy=  -0.180002206922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2342: real time      0.2358
  RMM-DIIS:  cpu time      1.0326: real time      1.0395
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4492: real time      1.4588

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.2080710E-02  (-0.2179538E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1470102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5936
  0.5936

  free energy =  -0.180002414994E+04  energy without entropy=  -0.180002414993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2330: real time      0.2347
  RMM-DIIS:  cpu time      1.2290: real time      1.2376
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6429: real time      1.6542

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5627719E-03  (-0.5625351E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1475022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6842
  0.6842  0.6842

  free energy =  -0.180002471271E+04  energy without entropy=  -0.180002471270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      0.8808: real time      0.8870
    ORTHCH:  cpu time      0.0855: real time      0.0862
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2704: real time      1.2793

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.3416004E-04  (-0.5843701E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1475022 magnetization 

  free energy =  -0.180002474687E+04  energy without entropy=  -0.180002474686E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5882: real time      0.5918
    FORCOR:  cpu time      0.1169: real time      0.1172
    FORHAR:  cpu time      0.0675: real time      0.0677
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.02474687 eV

  energy  without entropy=    -1800.02474686  energy(sigma->0) =    -1800.02474687
 
 d Force = 0.6695047E-01[ 0.946E-02, 0.124E+00]  d Energy = 0.6714901E-01-0.199E-03
 d Force = 0.1486713E+01[ 0.119E+01, 0.178E+01]  d Ewald  = 0.1486670E+01 0.423E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: 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     3.192446    1.063529
  FORCE total and by dimension   18.420861    2.605086
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0008

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.024747  see above
  kinetic energy EKIN   =        11.729867
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.294879 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1864: real time      0.2098
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135947.17 KBytes
  max/ min on nodes  :       6983.75       4348.89

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.7191: real time      8.8178


--------------------------------------- Iteration    789(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8617: real time      2.8824
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9859: real time      3.0075

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.7187723E-01  (-0.3266603E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1469868 magnetization 

  free energy =  -0.180009658994E+04  energy without entropy=  -0.180009658992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2339: real time      0.2354
  RMM-DIIS:  cpu time      1.0222: real time      1.0292
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4375: real time      1.4473

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2019378E-02  (-0.2140211E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1477377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6429
  0.6429

  free energy =  -0.180009860932E+04  energy without entropy=  -0.180009860930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2374: real time      0.2391
  RMM-DIIS:  cpu time      1.2771: real time      1.2860
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6945: real time      1.7062

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5444884E-03  (-0.5403862E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1481185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7465
  0.7465  0.7465

  free energy =  -0.180009915381E+04  energy without entropy=  -0.180009915379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0829
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.8919: real time      0.8984
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2694: real time      1.2836

 eigenvalue-minimisations  :  1259
 total energy-change (2. order) :-0.3369178E-04  (-0.6278756E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1481185 magnetization 

  free energy =  -0.180009918750E+04  energy without entropy=  -0.180009918748E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5889: real time      0.5924
    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  =     -1800.09918750 eV

  energy  without entropy=    -1800.09918748  energy(sigma->0) =    -1800.09918749
 
 d Force = 0.7421567E-01[ 0.155E-01, 0.133E+00]  d Energy = 0.7444062E-01-0.225E-03
 d Force = 0.1386508E+01[ 0.109E+01, 0.169E+01]  d Ewald  = 0.1386453E+01 0.548E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0816


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.080561    1.052113
  FORCE total and by dimension   18.223127    2.564017
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.099187  see above
  kinetic energy EKIN   =        11.803685
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.41 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.295502 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1870: real time      0.2001
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135946.55 KBytes
  max/ min on nodes  :       6982.65       4346.06

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      8.7322: real time      8.8182


--------------------------------------- Iteration    790(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7566: real time      2.7785
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8791: real time      2.9017

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.7386680E-01  (-0.2996763E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1467615 magnetization 

  free energy =  -0.180017302060E+04  energy without entropy=  -0.180017302058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.0252: real time      1.0326
    ORTHCH:  cpu time      0.0583: real time      0.0587
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4407: real time      1.4509

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1837714E-02  (-0.1924989E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1479810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6598
  0.6598

  free energy =  -0.180017485832E+04  energy without entropy=  -0.180017485829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.2224: real time      1.2314
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6335: real time      1.6454

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4589400E-03  (-0.4550504E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1486345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7035
  0.7035  0.7035

  free energy =  -0.180017531726E+04  energy without entropy=  -0.180017531723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2307: real time      0.2325
  RMM-DIIS:  cpu time      0.8615: real time      0.8676
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2202: real time      1.2291

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.3478244E-04  (-0.5479642E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1486345 magnetization 

  free energy =  -0.180017535204E+04  energy without entropy=  -0.180017535201E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5829: real time      0.5864
    FORCOR:  cpu time      0.1012: 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  =     -1800.17535204 eV

  energy  without entropy=    -1800.17535201  energy(sigma->0) =    -1800.17535203
 
 d Force = 0.7586895E-01[ 0.159E-01, 0.136E+00]  d Energy = 0.7616454E-01-0.296E-03
 d Force = 0.1246211E+01[ 0.935E+00, 0.156E+01]  d Ewald  = 0.1246155E+01 0.569E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: 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     3.016903    1.040575
  FORCE total and by dimension   18.023289    2.461013
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.175352  see above
  kinetic energy EKIN   =        11.879144
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.296208 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   301.427
 mean temperature <T/S>/<1/S>  :   301.427

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1948: real time      0.2196
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135937.62 KBytes
  max/ min on nodes  :       6981.62       4344.66

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.5208: real time      8.6276


--------------------------------------- Iteration    791(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8006: real time      2.8203
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9248: real time      2.9456

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6977564E-01  (-0.2512834E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1474877 magnetization 

  free energy =  -0.180024509290E+04  energy without entropy=  -0.180024509286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0240: real time      1.0307
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4341: real time      1.4436

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1721973E-02  (-0.1794841E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1483141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6583
  0.6583

  free energy =  -0.180024681487E+04  energy without entropy=  -0.180024681484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2275: real time      0.2298
  RMM-DIIS:  cpu time      1.2483: real time      1.2584
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0498: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6550: real time      1.6687

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4274952E-03  (-0.4256911E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1487117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6468
  0.6468  0.6468

  free energy =  -0.180024724236E+04  energy without entropy=  -0.180024724233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0671: real time      0.0876
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2247: real time      0.2261
  RMM-DIIS:  cpu time      0.8446: real time      0.8502
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2043: real time      1.2322

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3389912E-04  (-0.4950392E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1487117 magnetization 

  free energy =  -0.180024727626E+04  energy without entropy=  -0.180024727623E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5841: real time      0.5872
    FORCOR:  cpu time      0.1009: 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  =     -1800.24727626 eV

  energy  without entropy=    -1800.24727623  energy(sigma->0) =    -1800.24727625
 
 d Force = 0.7165815E-01[ 0.103E-01, 0.133E+00]  d Energy = 0.7192422E-01-0.266E-03
 d Force = 0.1067634E+01[ 0.748E+00, 0.139E+01]  d Ewald  = 0.1067558E+01 0.757E-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     2.901704    1.029910
  FORCE total and by dimension   17.838563    2.299238
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.247276  see above
  kinetic energy EKIN   =        11.950417
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.296860 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.977 BETA=-0.986
    WAVPRE:  cpu time      0.1901: real time      0.2007
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135941.66 KBytes
  max/ min on nodes  :       6982.13       4342.44

    ORTHCH:  cpu time      0.2252: real time      0.2265
     LOOP+:  cpu time      8.5625: real time      8.6546


--------------------------------------- Iteration    792(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8892: real time      2.9127
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0123: real time      3.0366

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5989863E-01  (-0.2181436E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1471113 magnetization 

  free energy =  -0.180030714099E+04  energy without entropy=  -0.180030714095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2980: real time      0.2997
  RMM-DIIS:  cpu time      1.0285: real time      1.0353
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5085: real time      1.5182

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1807153E-02  (-0.1883389E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1482950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6151
  0.6151

  free energy =  -0.180030894815E+04  energy without entropy=  -0.180030894811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2328: real time      0.2342
  RMM-DIIS:  cpu time      1.2415: real time      1.2501
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0516
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6551: real time      1.6671

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4896449E-03  (-0.4923244E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1490001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6256
  0.6256  0.6256

  free energy =  -0.180030943779E+04  energy without entropy=  -0.180030943775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2349: real time      0.2365
  RMM-DIIS:  cpu time      0.8598: real time      0.8662
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2227: real time      1.2317

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3344940E-04  (-0.5224636E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1490001 magnetization 

  free energy =  -0.180030947124E+04  energy without entropy=  -0.180030947120E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5828: real time      0.5863
    FORCOR:  cpu time      0.1022: real time      0.1025
    FORHAR:  cpu time      0.0501: real time      0.0525
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.30947124 eV

  energy  without entropy=    -1800.30947120  energy(sigma->0) =    -1800.30947122
 
 d Force = 0.6184945E-01[-0.586E-03, 0.124E+00]  d Energy = 0.6219498E-01-0.346E-03
 d Force = 0.8563599E+00[ 0.529E+00, 0.118E+01]  d Ewald  = 0.8562725E+00 0.874E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: 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     2.743500    1.020911
  FORCE total and by dimension   17.682701    2.103866
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.309471  see above
  kinetic energy EKIN   =        12.011937
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.297534 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1836: real time      0.2150
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135939.88 KBytes
  max/ min on nodes  :       6981.40       4342.98

    ORTHCH:  cpu time      0.2228: real time      0.2242
     LOOP+:  cpu time      8.7356: real time      8.8412


--------------------------------------- Iteration    793(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7515: real time      2.7725
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0518
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8756: real time      2.8977

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.4544600E-01  (-0.3252943E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1480440 magnetization 

  free energy =  -0.180035488379E+04  energy without entropy=  -0.180035488375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0694
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      1.0204: real time      1.0274
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4404: real time      1.4500

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1965045E-02  (-0.2074162E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1484657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6124
  0.6124

  free energy =  -0.180035684884E+04  energy without entropy=  -0.180035684879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.2702: real time      1.3157
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.6781: real time      1.7262

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4776300E-03  (-0.4777009E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1486252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7080
  0.7080  0.7080

  free energy =  -0.180035732647E+04  energy without entropy=  -0.180035732642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      0.8767: real time      0.8827
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2324: real time      1.2408

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3036541E-04  (-0.6030128E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1486252 magnetization 

  free energy =  -0.180035735683E+04  energy without entropy=  -0.180035735679E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5816: real time      0.5850
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.35735683 eV

  energy  without entropy=    -1800.35735679  energy(sigma->0) =    -1800.35735681
 
 d Force = 0.4755281E-01[-0.156E-01, 0.111E+00]  d Energy = 0.4788559E-01-0.333E-03
 d Force = 0.6208282E+00[ 0.289E+00, 0.953E+00]  d Ewald  = 0.6207230E+00 0.105E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.828243    1.013927
  FORCE total and by dimension   17.561723    2.385363
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.357357  see above
  kinetic energy EKIN   =        12.059231
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.02 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.298126 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1887: real time      0.1995
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135950.09 KBytes
  max/ min on nodes  :       6984.68       4344.53

    ORTHCH:  cpu time      0.2246: real time      0.2260
     LOOP+:  cpu time      8.5650: real time      8.6756


--------------------------------------- Iteration    794(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7052: real time      2.7261
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8285: real time      2.8503

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2800945E-01  (-0.2445890E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1471656 magnetization 

  free energy =  -0.180038533591E+04  energy without entropy=  -0.180038533587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2337: real time      0.2353
  RMM-DIIS:  cpu time      1.0238: real time      1.0309
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4383: real time      1.4481

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1781326E-02  (-0.1899131E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1481074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5837
  0.5837

  free energy =  -0.180038711724E+04  energy without entropy=  -0.180038711719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2331: real time      0.2348
  RMM-DIIS:  cpu time      1.2187: real time      1.2273
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6319: real time      1.6433

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4469875E-03  (-0.4494004E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1486421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7286
  0.7286  0.7286

  free energy =  -0.180038756423E+04  energy without entropy=  -0.180038756418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2909: real time      0.2926
  RMM-DIIS:  cpu time      0.9146: real time      0.9211
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.3326: real time      1.3416

 eigenvalue-minimisations  :  1253
 total energy-change (2. order) :-0.2508317E-04  (-0.5681288E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1486421 magnetization 

  free energy =  -0.180038758931E+04  energy without entropy=  -0.180038758926E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5841: real time      0.5876
    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  =     -1800.38758931 eV

  energy  without entropy=    -1800.38758926  energy(sigma->0) =    -1800.38758929
 
 d Force = 0.2984649E-01[-0.339E-01, 0.936E-01]  d Energy = 0.3023248E-01-0.386E-03
 d Force = 0.3719155E+00[ 0.376E-01, 0.706E+00]  d Ewald  = 0.3717928E+00 0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.1009


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.007578    1.009578
  FORCE total and by dimension   17.486397    2.623369
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.387589  see above
  kinetic energy EKIN   =        12.088908
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.298682 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1849: real time      0.2095
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135938.86 KBytes
  max/ min on nodes  :       6985.02       4341.15

    ORTHCH:  cpu time      0.2326: real time      0.2340
     LOOP+:  cpu time      8.5763: real time      8.6882


--------------------------------------- Iteration    795(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0799
    SETDIJ:  cpu time      0.0131: real time      0.0132
     EDDAV:  cpu time      2.7766: real time      2.7976
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0518: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9229: real time      2.9449

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.8158747E-02  (-0.2007349E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1476226 magnetization 

  free energy =  -0.180039572297E+04  energy without entropy=  -0.180039572293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2291: real time      0.2311
  RMM-DIIS:  cpu time      1.0228: real time      1.0303
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4329: real time      1.4434

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1748014E-02  (-0.1872108E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1479386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5980
  0.5980

  free energy =  -0.180039747099E+04  energy without entropy=  -0.180039747094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2299: real time      0.2323
  RMM-DIIS:  cpu time      1.2275: real time      1.2373
    ORTHCH:  cpu time      0.0556: real time      0.0561
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6374: real time      1.6508

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4992614E-03  (-0.5041696E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1481302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7096
  0.7096  0.7096

  free energy =  -0.180039797025E+04  energy without entropy=  -0.180039797020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2855: real time      0.2876
  RMM-DIIS:  cpu time      0.9058: real time      0.9132
    ORTHCH:  cpu time      0.0853: real time      0.0857
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.3472: real time      1.3577

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.1968734E-04  (-0.5313160E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1481302 magnetization 

  free energy =  -0.180039798994E+04  energy without entropy=  -0.180039798989E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.6089: real time      0.6122
    FORCOR:  cpu time      0.1009: real time      0.1016
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.39798994 eV

  energy  without entropy=    -1800.39798989  energy(sigma->0) =    -1800.39798991
 
 d Force = 0.1006435E-01[-0.539E-01, 0.740E-01]  d Energy = 0.1040063E-01-0.336E-03
 d Force = 0.1216922E+00[-0.212E+00, 0.455E+00]  d Ewald  = 0.1215560E+00 0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.165415    1.007785
  FORCE total and by dimension   17.455352    2.808181
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.397990  see above
  kinetic energy EKIN   =        12.098892
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.299098 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1858: real time      0.2473
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135950.10 KBytes
  max/ min on nodes  :       6983.87       4339.02

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.7042: real time      8.8325


--------------------------------------- Iteration    796(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9138: real time      2.9356
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0372: real time      3.0599

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.1222677E-01  (-0.2943678E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1470333 magnetization 

  free energy =  -0.180038574348E+04  energy without entropy=  -0.180038574343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2348: real time      0.2366
  RMM-DIIS:  cpu time      1.0241: real time      1.0314
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4396: real time      1.4499

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1695289E-02  (-0.1813570E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1476054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6484
  0.6484

  free energy =  -0.180038743877E+04  energy without entropy=  -0.180038743872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0757
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2604: real time      0.2620
  RMM-DIIS:  cpu time      1.2197: real time      1.2289
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6763: real time      1.6884

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4287777E-03  (-0.4311959E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1480349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  0.7577  0.7577

  free energy =  -0.180038786755E+04  energy without entropy=  -0.180038786750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0956
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      0.8771: real time      0.8834
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2346: real time      1.2769

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.2328190E-04  (-0.5125166E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1480349 magnetization 

  free energy =  -0.180038789083E+04  energy without entropy=  -0.180038789078E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5826: real time      0.5858
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.38789083 eV

  energy  without entropy=    -1800.38789078  energy(sigma->0) =    -1800.38789081
 
 d Force =-0.1044767E-01[-0.743E-01, 0.534E-01]  d Energy =-0.1009911E-01-0.349E-03
 d Force =-0.1171318E+00[-0.447E+00, 0.213E+00]  d Ewald  =-0.1172918E+00 0.160E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.301103    1.008670
  FORCE total and by dimension   17.470670    2.937132
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.387891  see above
  kinetic energy EKIN   =        12.088455
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.299436 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1903: real time      0.2016
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135953.12 KBytes
  max/ min on nodes  :       6982.70       4339.40

    ORTHCH:  cpu time      0.2263: real time      0.2276
     LOOP+:  cpu time      8.7310: real time      8.8621


--------------------------------------- Iteration    797(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0128: real time      0.0129
     EDDAV:  cpu time      2.7988: real time      2.8199
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.9243: real time      2.9461

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3206840E-01  (-0.2132661E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1477966 magnetization 

  free energy =  -0.180035579914E+04  energy without entropy=  -0.180035579910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0198: real time      1.0270
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4292: real time      1.4390

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1561377E-02  (-0.1660029E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1477348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7061
  0.7061

  free energy =  -0.180035736052E+04  energy without entropy=  -0.180035736047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0589
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2295: real time      0.2313
  RMM-DIIS:  cpu time      1.2183: real time      1.2304
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6295: real time      1.6444

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4182074E-03  (-0.4193008E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1476958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6915
  0.6915  0.6915

  free energy =  -0.180035777873E+04  energy without entropy=  -0.180035777868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      0.8374: real time      0.8436
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1929: real time      1.2014

 eigenvalue-minimisations  :  1180
 total energy-change (2. order) :-0.2652832E-04  (-0.4519524E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1476958 magnetization 

  free energy =  -0.180035780525E+04  energy without entropy=  -0.180035780521E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0382
    FORNL :  cpu time      0.5826: real time      0.5860
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.35780525 eV

  energy  without entropy=    -1800.35780521  energy(sigma->0) =    -1800.35780523
 
 d Force =-0.3045882E-01[-0.940E-01, 0.330E-01]  d Energy =-0.3008557E-01-0.373E-03
 d Force =-0.3322512E+00[-0.656E+00,-0.893E-02]  d Ewald  =-0.3324097E+00 0.159E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.407280    1.012026
  FORCE total and by dimension   17.528806    3.000994
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.357805  see above
  kinetic energy EKIN   =        12.058087
  kin. lattice  EKIN_LAT=         0.000000  (temperature  311.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.299719 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1900: real time      0.1999
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135954.22 KBytes
  max/ min on nodes  :       6985.21       4339.87

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.5175: real time      8.5927


--------------------------------------- Iteration    798(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.8379: real time      2.8582
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9634: real time      2.9846

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.5067485E-01  (-0.2764570E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1471813 magnetization 

  free energy =  -0.180030710387E+04  energy without entropy=  -0.180030710383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.0534: real time      1.0603
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4624: real time      1.4719

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1868227E-02  (-0.1938927E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1475450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6890
  0.6890

  free energy =  -0.180030897210E+04  energy without entropy=  -0.180030897205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      1.2160: real time      1.2243
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6240: real time      1.6348

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4850905E-03  (-0.4851635E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1477421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6263
  0.6263  0.6263

  free energy =  -0.180030945719E+04  energy without entropy=  -0.180030945714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0861: real time      0.0880
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2265: real time      0.2283
  RMM-DIIS:  cpu time      0.8555: real time      0.8617
    ORTHCH:  cpu time      0.0561: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2362: real time      1.2466

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.3794450E-04  (-0.5110334E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.1477421 magnetization 

  free energy =  -0.180030949513E+04  energy without entropy=  -0.180030949509E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0519
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5831: real time      0.5867
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.30949513 eV

  energy  without entropy=    -1800.30949509  energy(sigma->0) =    -1800.30949511
 
 d Force =-0.4864169E-01[-0.111E+00, 0.141E-01]  d Energy =-0.4831012E-01-0.332E-03
 d Force =-0.5126074E+00[-0.827E+00,-0.198E+00]  d Ewald  =-0.5127819E+00 0.175E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.476731    1.017557
  FORCE total and by dimension   17.624597    3.002796
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.309495  see above
  kinetic energy EKIN   =        12.009606
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.299889 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1886: real time      0.1985
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135965.77 KBytes
  max/ min on nodes  :       6986.45       4342.30

    ORTHCH:  cpu time      0.2658: real time      0.2694
     LOOP+:  cpu time      8.6691: real time      8.7446


--------------------------------------- Iteration    799(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8781: real time      2.8988
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0019: real time      3.0244

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.6597128E-01  (-0.3009043E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1476200 magnetization 

  free energy =  -0.180024348591E+04  energy without entropy=  -0.180024348586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.0534: real time      1.0609
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0807: real time      0.0810
    MIXING:  cpu time      0.0105: real time      0.0106
    --------------------------------------------
      LOOP:  cpu time      1.5042: real time      1.5144

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1909980E-02  (-0.1979396E-02)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1473958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6143
  0.6143

  free energy =  -0.180024539589E+04  energy without entropy=  -0.180024539584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0624
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2314: real time      0.2330
  RMM-DIIS:  cpu time      1.2265: real time      1.2371
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6420: real time      1.6555

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5067679E-03  (-0.5064812E-03)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1473732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5917
  0.5917  0.5917

  free energy =  -0.180024590265E+04  energy without entropy=  -0.180024590260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      0.8542: real time      0.8607
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2112: real time      1.2201

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.3755608E-04  (-0.5381600E-04)
 number of electron    1199.9999972 magnetization 
 augmentation part      -32.1473732 magnetization 

  free energy =  -0.180024594021E+04  energy without entropy=  -0.180024594016E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5812: real time      0.5846
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.24594021 eV

  energy  without entropy=    -1800.24594016  energy(sigma->0) =    -1800.24594018
 
 d Force =-0.6393307E-01[-0.126E+00,-0.203E-02]  d Energy =-0.6355492E-01-0.378E-03
 d Force =-0.6489210E+00[-0.953E+00,-0.345E+00]  d Ewald  =-0.6490930E+00 0.172E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0776: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.509502    1.024931
  FORCE total and by dimension   17.752334    2.941989
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.245940  see above
  kinetic energy EKIN   =        11.945891
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.300049 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.3273: real time      0.3385
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135969.71 KBytes
  max/ min on nodes  :       6988.65       4340.49

    ORTHCH:  cpu time      1.0136: real time      1.0170
     LOOP+:  cpu time      9.6268: real time      9.7054


--------------------------------------- Iteration    800(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      3.0438: real time      3.0652
       DOS:  cpu time      0.1776: real time      0.1787
    CHARGE:  cpu time      0.4235: real time      0.4247
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.7174: real time      3.7418

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.7764490E-01  (-0.4265612E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1471195 magnetization 

  free energy =  -0.180016825775E+04  energy without entropy=  -0.180016825769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0614
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2298: real time      0.2321
  RMM-DIIS:  cpu time      1.0207: real time      1.0307
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4340: real time      1.4475

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1930693E-02  (-0.2054060E-02)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1471610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5949
  0.5949

  free energy =  -0.180017018844E+04  energy without entropy=  -0.180017018838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2275: real time      0.2292
  RMM-DIIS:  cpu time      1.2056: real time      1.2142
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6132: real time      1.6249

 eigenvalue-minimisations  :  1786
 total energy-change (2. order) :-0.4525017E-03  (-0.4539963E-03)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1473716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7467
  0.7467  0.7467

  free energy =  -0.180017064094E+04  energy without entropy=  -0.180017064088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0616
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2272: real time      0.2287
  RMM-DIIS:  cpu time      0.8855: real time      0.8921
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2410: real time      1.2509

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.2679018E-04  (-0.5958492E-04)
 number of electron    1199.9999966 magnetization 
 augmentation part      -32.1473716 magnetization 

  free energy =  -0.180017066773E+04  energy without entropy=  -0.180017066767E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5827: real time      0.5863
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.17066773 eV

  energy  without entropy=    -1800.17066767  energy(sigma->0) =    -1800.17066770
 
 d Force =-0.7565972E-01[-0.137E+00,-0.147E-01]  d Energy =-0.7527248E-01-0.387E-03
 d Force =-0.7340613E+00[-0.103E+01,-0.442E+00]  d Ewald  =-0.7342266E+00 0.165E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.512412    1.033933
  FORCE total and by dimension   17.908249    2.822698
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.170668  see above
  kinetic energy EKIN   =        11.870495
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.300173 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   310.958
 mean temperature <T/S>/<1/S>  :   310.958

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1933: real time      0.2148
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135972.05 KBytes
  max/ min on nodes  :       6990.73       4340.80

    ORTHCH:  cpu time      0.2238: real time      0.2253
     LOOP+:  cpu time      9.3495: real time      9.4631


--------------------------------------- Iteration    801(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7068: real time      2.7276
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8316: real time      2.8532

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8495102E-01  (-0.2764411E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1475235 magnetization 

  free energy =  -0.180008568992E+04  energy without entropy=  -0.180008568985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2344: real time      0.2361
  RMM-DIIS:  cpu time      1.0567: real time      1.0642
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4726: real time      1.4831

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1639471E-02  (-0.1767172E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1470909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5803
  0.5803

  free energy =  -0.180008732939E+04  energy without entropy=  -0.180008732932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2311
  RMM-DIIS:  cpu time      1.2448: real time      1.2538
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6558: real time      1.6676

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4359023E-03  (-0.4388790E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1469802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7806
  0.7806  0.7806

  free energy =  -0.180008776530E+04  energy without entropy=  -0.180008776522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2427: real time      0.2443
  RMM-DIIS:  cpu time      0.8586: real time      0.8652
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2284: real time      1.2376

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.1545160E-04  (-0.5133224E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1469802 magnetization 

  free energy =  -0.180008778075E+04  energy without entropy=  -0.180008778067E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5817: real time      0.5851
    FORCOR:  cpu time      0.1005: 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  =     -1800.08778075 eV

  energy  without entropy=    -1800.08778067  energy(sigma->0) =    -1800.08778071
 
 d Force =-0.8320461E-01[-0.143E+00,-0.234E-01]  d Energy =-0.8288699E-01-0.318E-03
 d Force =-0.7640316E+00[-0.104E+01,-0.485E+00]  d Ewald  =-0.7641973E+00 0.166E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0941


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.478157    1.043918
  FORCE total and by dimension   18.081197    2.650492
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.087781  see above
  kinetic energy EKIN   =        11.787579
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.300202 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1833: real time      0.2301
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135970.45 KBytes
  max/ min on nodes  :       6988.65       4341.67

    ORTHCH:  cpu time      0.2253: real time      0.2267
     LOOP+:  cpu time      8.5237: real time      8.6509


--------------------------------------- Iteration    802(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7406: real time      2.7611
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8641: real time      2.8855

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.8834567E-01  (-0.3104372E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1467007 magnetization 

  free energy =  -0.179999941963E+04  energy without entropy=  -0.179999941953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.0665: real time      1.0775
    ORTHCH:  cpu time      0.0625: real time      0.0629
       DOS:  cpu time      0.0062: real time      0.0062
    CHARGE:  cpu time      0.0798: real time      0.0801
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5153: real time      1.5291

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1939440E-02  (-0.2037858E-02)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1468445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6032
  0.6032

  free energy =  -0.180000135907E+04  energy without entropy=  -0.180000135897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.4478: real time      1.4582
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.8568: real time      1.8699

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5149634E-03  (-0.5145751E-03)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1470183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7265
  0.7265  0.7265

  free energy =  -0.180000187403E+04  energy without entropy=  -0.180000187393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0801: real time      0.0807
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2271: real time      0.2286
  RMM-DIIS:  cpu time      0.8970: real time      0.9035
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2722: real time      1.2813

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.3037928E-04  (-0.5697454E-04)
 number of electron    1199.9999962 magnetization 
 augmentation part      -32.1470183 magnetization 

  free energy =  -0.180000190441E+04  energy without entropy=  -0.180000190431E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5831: real time      0.5864
    FORCOR:  cpu time      0.1018: real time      0.1022
    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  =     -1800.00190441 eV

  energy  without entropy=    -1800.00190431  energy(sigma->0) =    -1800.00190436
 
 d Force =-0.8614846E-01[-0.145E+00,-0.275E-01]  d Energy =-0.8587634E-01-0.272E-03
 d Force =-0.7373350E+00[-0.100E+01,-0.471E+00]  d Ewald  =-0.7374935E+00 0.158E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: 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     3.417280    1.054894
  FORCE total and by dimension   18.271302    2.641830
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.001904  see above
  kinetic energy EKIN   =        11.701735
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.77 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.300169 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1820: real time      0.2153
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135973.38 KBytes
  max/ min on nodes  :       6988.09       4339.82

    ORTHCH:  cpu time      0.2212: real time      0.2226
     LOOP+:  cpu time      8.8433: real time      8.9522


--------------------------------------- Iteration    803(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7754: real time      2.7958
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8995: real time      2.9209

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.8625861E-01  (-0.3005460E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1471664 magnetization 

  free energy =  -0.179991561542E+04  energy without entropy=  -0.179991561527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0257: real time      1.0338
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4358: real time      1.4465

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1789777E-02  (-0.1853974E-02)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1467809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6829
  0.6829

  free energy =  -0.179991740519E+04  energy without entropy=  -0.179991740505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0795
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2269: real time      0.2284
  RMM-DIIS:  cpu time      1.2316: real time      1.2407
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6577: real time      1.6737

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4612053E-03  (-0.4558251E-03)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1466700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6932
  0.6932  0.6932

  free energy =  -0.179991786640E+04  energy without entropy=  -0.179991786625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2944: real time      0.2962
  RMM-DIIS:  cpu time      0.8595: real time      0.8666
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2812: real time      1.2911

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.3657740E-04  (-0.5035679E-04)
 number of electron    1199.9999964 magnetization 
 augmentation part      -32.1466700 magnetization 

  free energy =  -0.179991790298E+04  energy without entropy=  -0.179991790283E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5810: real time      0.5845
    FORCOR:  cpu time      0.1009: real time      0.1014
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.91790298 eV

  energy  without entropy=    -1799.91790283  energy(sigma->0) =    -1799.91790290
 
 d Force =-0.8427084E-01[-0.142E+00,-0.268E-01]  d Energy =-0.8400143E-01-0.269E-03
 d Force =-0.6555402E+00[-0.910E+00,-0.401E+00]  d Ewald  =-0.6556791E+00 0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.329474    1.065977
  FORCE total and by dimension   18.463264    2.746661
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.917903  see above
  kinetic energy EKIN   =        11.617763
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.300140 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1898: real time      0.2001
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135958.13 KBytes
  max/ min on nodes  :       6987.44       4339.56

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.6138: real time      8.6932


--------------------------------------- Iteration    804(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7358: real time      2.7571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8595: real time      2.8817

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.7948963E-01  (-0.2618519E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1465952 magnetization 

  free energy =  -0.179983837676E+04  energy without entropy=  -0.179983837655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2290: real time      0.2306
  RMM-DIIS:  cpu time      1.0192: real time      1.0272
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0518: real time      0.0523
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4286: real time      1.4394

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1699765E-02  (-0.1786909E-02)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1465496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7441
  0.7441

  free energy =  -0.179984007653E+04  energy without entropy=  -0.179984007631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2303: real time      0.2321
  RMM-DIIS:  cpu time      1.2243: real time      1.2331
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6358: real time      1.6475

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4471616E-03  (-0.4456856E-03)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1466795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6764
  0.6764  0.6764

  free energy =  -0.179984052369E+04  energy without entropy=  -0.179984052347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2279: real time      0.2293
  RMM-DIIS:  cpu time      0.8891: real time      0.8954
    ORTHCH:  cpu time      0.0720: real time      0.0724
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2613: real time      1.2699

 eigenvalue-minimisations  :  1198
 total energy-change (2. order) :-0.3488332E-04  (-0.4843084E-04)
 number of electron    1199.9999967 magnetization 
 augmentation part      -32.1466795 magnetization 

  free energy =  -0.179984055857E+04  energy without entropy=  -0.179984055836E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5842: real time      0.5876
    FORCOR:  cpu time      0.1022: real time      0.1026
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.84055857 eV

  energy  without entropy=    -1799.84055836  energy(sigma->0) =    -1799.84055847
 
 d Force =-0.7759200E-01[-0.134E+00,-0.214E-01]  d Energy =-0.7734440E-01-0.248E-03
 d Force =-0.5229856E+00[-0.767E+00,-0.279E+00]  d Ewald  =-0.5231033E+00 0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0763


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.219763    1.076576
  FORCE total and by dimension   18.646852    2.782945
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.840559  see above
  kinetic energy EKIN   =        11.540440
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.60 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.300119 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1891: real time      0.2004
    FEWALD:  cpu time      0.0087: real time      0.0088

 real space projection operators:
  total allocation   :     135962.20 KBytes
  max/ min on nodes  :       6987.53       4339.63

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.5287: real time      8.6039


--------------------------------------- Iteration    805(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7454: real time      2.7654
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8685: real time      2.8896

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.6845657E-01  (-0.2528303E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1464538 magnetization 

  free energy =  -0.179977206712E+04  energy without entropy=  -0.179977206679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.0228: real time      1.0298
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4328: real time      1.4425

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1717841E-02  (-0.1773642E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1462021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6575
  0.6575

  free energy =  -0.179977378497E+04  energy without entropy=  -0.179977378463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0838: real time      0.0851
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      1.2592: real time      1.2701
    ORTHCH:  cpu time      0.0586: real time      0.0590
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6942: real time      1.7085

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4580520E-03  (-0.4570512E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1462427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6126
  0.6126  0.6126

  free energy =  -0.179977424302E+04  energy without entropy=  -0.179977424268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2276: real time      0.2292
  RMM-DIIS:  cpu time      0.8844: real time      0.8912
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2399: real time      1.2493

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.3523409E-04  (-0.4677534E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1462427 magnetization 

  free energy =  -0.179977427825E+04  energy without entropy=  -0.179977427792E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5900: real time      0.5933
    FORCOR:  cpu time      0.1010: real time      0.1015
    FORHAR:  cpu time      0.0674: 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  =     -1799.77427825 eV

  energy  without entropy=    -1799.77427792  energy(sigma->0) =    -1799.77427808
 
 d Force =-0.6656082E-01[-0.122E+00,-0.113E-01]  d Energy =-0.6628032E-01-0.281E-03
 d Force =-0.3471122E+00[-0.583E+00,-0.111E+00]  d Ewald  =-0.3472086E+00 0.964E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.218525    1.086162
  FORCE total and by dimension   18.812874    2.749451
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.774278  see above
  kinetic energy EKIN   =        11.474102
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.300176 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2176: real time      0.2274
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135960.08 KBytes
  max/ min on nodes  :       6987.91       4338.87

    ORTHCH:  cpu time      0.2766: real time      0.2780
     LOOP+:  cpu time      8.6803: real time      8.7567


--------------------------------------- Iteration    806(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8128: real time      2.8341
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9371: real time      2.9594

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.5349905E-01  (-0.2275934E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1452977 magnetization 

  free energy =  -0.179972074397E+04  energy without entropy=  -0.179972074346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0127: real time      0.0127
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.0205: real time      1.0283
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4343: real time      1.4451

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1549985E-02  (-0.1622762E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1457207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5657
  0.5657

  free energy =  -0.179972229396E+04  energy without entropy=  -0.179972229343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2317: real time      0.2336
  RMM-DIIS:  cpu time      1.2189: real time      1.2283
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6298: real time      1.6421

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4048848E-03  (-0.4083080E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1461448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6400
  0.6400  0.6400

  free energy =  -0.179972269884E+04  energy without entropy=  -0.179972269832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      0.8393: real time      0.8457
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1975: real time      1.2063

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.2124738E-04  (-0.4395513E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1461448 magnetization 

  free energy =  -0.179972272009E+04  energy without entropy=  -0.179972271957E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0522
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5877: real time      0.5912
    FORCOR:  cpu time      0.1026: real time      0.1030
    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  =     -1799.72272009 eV

  energy  without entropy=    -1799.72271957  energy(sigma->0) =    -1799.72271983
 
 d Force =-0.5185868E-01[-0.106E+00, 0.249E-02]  d Energy =-0.5155816E-01-0.301E-03
 d Force =-0.1374419E+00[-0.368E+00, 0.929E-01]  d Ewald  =-0.1375046E+00 0.627E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.203815    1.094056
  FORCE total and by dimension   18.949607    2.803932
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.722720  see above
  kinetic energy EKIN   =        11.422395
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.300325 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1901: real time      0.2010
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135947.35 KBytes
  max/ min on nodes  :       6984.40       4339.20

    ORTHCH:  cpu time      0.2228: real time      0.2244
     LOOP+:  cpu time      8.5461: real time      8.6226


--------------------------------------- Iteration    807(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7966: real time      2.8197
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9216: real time      2.9456

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3631903E-01  (-0.2395401E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1453631 magnetization 

  free energy =  -0.179968637981E+04  energy without entropy=  -0.179968637900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0254: real time      1.0328
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4379: real time      1.4480

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1563784E-02  (-0.1668022E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1453868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5632
  0.5632

  free energy =  -0.179968794359E+04  energy without entropy=  -0.179968794276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0593
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.2179: real time      1.2283
    ORTHCH:  cpu time      0.0566: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6269: real time      1.6403

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4178734E-03  (-0.4223828E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1455086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  0.7662  0.7662

  free energy =  -0.179968836147E+04  energy without entropy=  -0.179968836064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0804
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      0.8540: real time      0.8604
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2100: real time      1.2395

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.1341313E-04  (-0.4893127E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1455086 magnetization 

  free energy =  -0.179968837488E+04  energy without entropy=  -0.179968837407E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5800: real time      0.5833
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.68837488 eV

  energy  without entropy=    -1799.68837407  energy(sigma->0) =    -1799.68837447
 
 d Force =-0.3453536E-01[-0.884E-01, 0.193E-01]  d Energy =-0.3434521E-01-0.190E-03
 d Force = 0.9387828E-01[-0.133E+00, 0.321E+00]  d Ewald  = 0.9385418E-01 0.241E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.147694    1.099775
  FORCE total and by dimension   19.048667    2.964352
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.688375  see above
  kinetic energy EKIN   =        11.387926
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.300449 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1893: real time      0.2001
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135939.62 KBytes
  max/ min on nodes  :       6982.17       4337.20

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.5335: real time      8.6310


--------------------------------------- Iteration    808(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0588
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8562: real time      2.8763
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9795: real time      3.0006

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1768554E-01  (-0.2648617E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1440662 magnetization 

  free energy =  -0.179967067593E+04  energy without entropy=  -0.179967067464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.0213: real time      1.0282
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4343: real time      1.4440

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1491740E-02  (-0.1602808E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1448417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6003
  0.6003

  free energy =  -0.179967216767E+04  energy without entropy=  -0.179967216634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.2553: real time      1.2650
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6661: real time      1.6785

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3885453E-03  (-0.3915450E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1454717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7607
  0.7607  0.7607

  free energy =  -0.179967255621E+04  energy without entropy=  -0.179967255490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      0.8462: real time      0.8523
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2052: real time      1.2137

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.1349700E-04  (-0.4679934E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1454717 magnetization 

  free energy =  -0.179967256971E+04  energy without entropy=  -0.179967256842E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0387: real time      0.0388
    FORNL :  cpu time      0.5821: real time      0.5856
    FORCOR:  cpu time      0.1002: real time      0.1007
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.67256971 eV

  energy  without entropy=    -1799.67256842  energy(sigma->0) =    -1799.67256906
 
 d Force =-0.1601914E-01[-0.697E-01, 0.377E-01]  d Energy =-0.1580517E-01-0.214E-03
 d Force = 0.3338193E+00[ 0.107E+00, 0.561E+00]  d Ewald  = 0.3338275E+00-0.821E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.136606    1.102806
  FORCE total and by dimension   19.101155    3.050851
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.672570  see above
  kinetic energy EKIN   =        11.371874
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.300695 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1853: real time      0.2318
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135938.77 KBytes
  max/ min on nodes  :       6981.67       4337.03

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.6196: real time      8.7285


--------------------------------------- Iteration    809(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0590
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7857: real time      2.8065
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9085: real time      2.9303

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4587951E-03  (-0.2127635E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1445250 magnetization 

  free energy =  -0.179967301501E+04  energy without entropy=  -0.179967301292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2344: real time      0.2359
  RMM-DIIS:  cpu time      1.0527: real time      1.0617
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4672: real time      1.4791

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1512604E-02  (-0.1596759E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1446548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6313
  0.6313

  free energy =  -0.179967452761E+04  energy without entropy=  -0.179967452550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2354: real time      0.2377
  RMM-DIIS:  cpu time      1.3218: real time      1.3325
    ORTHCH:  cpu time      0.0874: real time      0.0878
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7745: real time      1.7888

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.4347585E-03  (-0.4347729E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1448406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6726
  0.6726  0.6726

  free energy =  -0.179967496237E+04  energy without entropy=  -0.179967496027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      0.8295: real time      0.8355
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1901: real time      1.1985

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.2197489E-04  (-0.4321002E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1448406 magnetization 

  free energy =  -0.179967498434E+04  energy without entropy=  -0.179967498227E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5825: real time      0.5858
    FORCOR:  cpu time      0.1010: 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  =     -1799.67498434 eV

  energy  without entropy=    -1799.67498227  energy(sigma->0) =    -1799.67498331
 
 d Force = 0.2139978E-02[-0.518E-01, 0.561E-01]  d Energy = 0.2414636E-02-0.275E-03
 d Force = 0.5684279E+00[ 0.339E+00, 0.798E+00]  d Ewald  = 0.5684705E+00-0.426E-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     3.140448    1.103142
  FORCE total and by dimension   19.106986    3.057763
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.674984  see above
  kinetic energy EKIN   =        11.373889
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.301096 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1840: real time      0.2298
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135942.41 KBytes
  max/ min on nodes  :       6981.51       4338.95

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.6739: real time      8.8053


--------------------------------------- Iteration    810(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7483: real time      2.7690
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0665: real time      0.0669
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8862: real time      2.9079

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1682167E-01  (-0.2321377E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1432059 magnetization 

  free energy =  -0.179969178404E+04  energy without entropy=  -0.179969178070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0251: real time      1.0323
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4359: real time      1.4457

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1458243E-02  (-0.1554443E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1441340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7257
  0.7257

  free energy =  -0.179969324229E+04  energy without entropy=  -0.179969323891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0814: real time      0.0862
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2270: real time      0.2286
  RMM-DIIS:  cpu time      1.2387: real time      1.2478
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6674: real time      1.6836

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4023785E-03  (-0.3999578E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1448436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6541
  0.6541  0.6541

  free energy =  -0.179969364466E+04  energy without entropy=  -0.179969364131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      0.8412: real time      0.8473
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1980: real time      1.2066

 eigenvalue-minimisations  :  1187
 total energy-change (2. order) :-0.2665287E-04  (-0.4331085E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1448436 magnetization 

  free energy =  -0.179969367132E+04  energy without entropy=  -0.179969366798E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0528
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5832: real time      0.5868
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.69367132 eV

  energy  without entropy=    -1799.69366798  energy(sigma->0) =    -1799.69366965
 
 d Force = 0.1841936E-01[-0.361E-01, 0.730E-01]  d Energy = 0.1868697E-01-0.268E-03
 d Force = 0.7848705E+00[ 0.551E+00, 0.102E+01]  d Ewald  = 0.7849340E+00-0.636E-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     3.064577    1.100907
  FORCE total and by dimension   19.068262    2.987373
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.693671  see above
  kinetic energy EKIN   =        11.392096
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.301575 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   297.731
 mean temperature <T/S>/<1/S>  :   297.731

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1940: real time      0.2112
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135943.39 KBytes
  max/ min on nodes  :       6979.33       4338.27

    ORTHCH:  cpu time      0.2254: real time      0.2269
     LOOP+:  cpu time      8.5383: real time      8.6460


--------------------------------------- Iteration    811(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7843: real time      2.8059
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9099: real time      2.9325

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.2973936E-01  (-0.1681534E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1435236 magnetization 

  free energy =  -0.179972338403E+04  energy without entropy=  -0.179972337862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.0179: real time      1.0252
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4313: real time      1.4413

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1433409E-02  (-0.1523955E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1441604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7018
  0.7018

  free energy =  -0.179972481744E+04  energy without entropy=  -0.179972481188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2299: real time      0.2315
  RMM-DIIS:  cpu time      1.2319: real time      1.2405
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6428: real time      1.6542

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4013518E-03  (-0.4034250E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1446382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6078
  0.6078  0.6078

  free energy =  -0.179972521879E+04  energy without entropy=  -0.179972521327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0726: real time      0.0731
    SETDIJ:  cpu time      0.0176: real time      0.0177
    EDDIAG:  cpu time      0.2601: real time      0.2617
  RMM-DIIS:  cpu time      0.8249: real time      0.8308
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2328: real time      1.2411

 eigenvalue-minimisations  :  1156
 total energy-change (2. order) :-0.2578739E-04  (-0.4119832E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1446382 magnetization 

  free energy =  -0.179972524458E+04  energy without entropy=  -0.179972523912E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0385: real time      0.0387
    FORNL :  cpu time      0.5817: real time      0.5849
    FORCOR:  cpu time      0.1005: real time      0.1010
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.72524458 eV

  energy  without entropy=    -1799.72523912  energy(sigma->0) =    -1799.72524185
 
 d Force = 0.3133041E-01[-0.243E-01, 0.869E-01]  d Energy = 0.3157326E-01-0.243E-03
 d Force = 0.9715670E+00[ 0.731E+00, 0.121E+01]  d Ewald  = 0.9716536E+00-0.865E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     2.931932    1.096376
  FORCE total and by dimension   18.989791    2.840388
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0168

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.725245  see above
  kinetic energy EKIN   =        11.423152
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.302092 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1840: real time      0.2161
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135940.15 KBytes
  max/ min on nodes  :       6977.90       4341.33

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.5491: real time      8.6652


--------------------------------------- Iteration    812(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0672
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7953: real time      2.8164
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9264: real time      2.9484

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.3847486E-01  (-0.1841597E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1432870 magnetization 

  free energy =  -0.179976369365E+04  energy without entropy=  -0.179976368473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2389: real time      0.2407
  RMM-DIIS:  cpu time      1.0239: real time      1.0313
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4442: real time      1.4545

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1308463E-02  (-0.1419787E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1443700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6551
  0.6551

  free energy =  -0.179976500212E+04  energy without entropy=  -0.179976499323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0943: real time      0.0958
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2328: real time      0.2344
  RMM-DIIS:  cpu time      1.2785: real time      1.2880
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7277: real time      1.7409

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.3450758E-03  (-0.3516797E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1450549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6815
  0.6815  0.6815

  free energy =  -0.179976534719E+04  energy without entropy=  -0.179976533836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0727: real time      0.0737
    SETDIJ:  cpu time      0.0176: real time      0.0177
    EDDIAG:  cpu time      0.2690: real time      0.2706
  RMM-DIIS:  cpu time      0.8426: real time      0.8489
    ORTHCH:  cpu time      0.0585: real time      0.0589
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2608: real time      1.2702

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1274019E-04  (-0.3985998E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1450549 magnetization 

  free energy =  -0.179976535993E+04  energy without entropy=  -0.179976535112E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5833: real time      0.5869
    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  =     -1799.76535993 eV

  energy  without entropy=    -1799.76535112  energy(sigma->0) =    -1799.76535553
 
 d Force = 0.3980171E-01[-0.170E-01, 0.966E-01]  d Energy = 0.4011536E-01-0.314E-03
 d Force = 0.1119711E+01[ 0.871E+00, 0.137E+01]  d Ewald  = 0.1119804E+01-0.931E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.904783    1.090509
  FORCE total and by dimension   18.888167    2.623606
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.765360  see above
  kinetic energy EKIN   =        11.462647
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.302713 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1891: real time      0.1990
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135946.80 KBytes
  max/ min on nodes  :       6978.66       4341.35

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.7009: real time      8.7763


--------------------------------------- Iteration    813(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8759: real time      2.8974
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9995: real time      3.0219

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.4211164E-01  (-0.1432415E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1443164 magnetization 

  free energy =  -0.179980745883E+04  energy without entropy=  -0.179980744453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.0211: real time      1.0290
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4335: real time      1.4441

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1263876E-02  (-0.1400824E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1448770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6363
  0.6363

  free energy =  -0.179980872271E+04  energy without entropy=  -0.179980870809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      1.2256: real time      1.2349
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6403: real time      1.6522

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.3624037E-03  (-0.3746841E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1453013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7346
  0.7346  0.7346

  free energy =  -0.179980908511E+04  energy without entropy=  -0.179980907059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2302
  RMM-DIIS:  cpu time      0.8165: real time      0.8228
    ORTHCH:  cpu time      0.0568: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1729: real time      1.1821

 eigenvalue-minimisations  :  1126
 total energy-change (2. order) :-0.1507135E-05  (-0.3818232E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.1453013 magnetization 

  free energy =  -0.179980908662E+04  energy without entropy=  -0.179980907231E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5814: real time      0.5848
    FORCOR:  cpu time      0.1014: real time      0.1020
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.80908662 eV

  energy  without entropy=    -1799.80907231  energy(sigma->0) =    -1799.80907946
 
 d Force = 0.4347694E-01[-0.145E-01, 0.101E+00]  d Energy = 0.4372668E-01-0.250E-03
 d Force = 0.1223400E+01[ 0.967E+00, 0.148E+01]  d Ewald  = 0.1223491E+01-0.916E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.1045


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.015456    1.083924
  FORCE total and by dimension   18.774107    2.479463
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.809087  see above
  kinetic energy EKIN   =        11.505818
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.70 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.303268 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1839: real time      0.2161
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135948.19 KBytes
  max/ min on nodes  :       6976.90       4343.83

    ORTHCH:  cpu time      0.2654: real time      0.2668
     LOOP+:  cpu time      8.6215: real time      8.7458


--------------------------------------- Iteration    814(   1)  ---------------------------------------


    POTLOK:  cpu time      0.6252: real time      0.6281
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.9522: real time      2.9749
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.6416: real time      3.6676

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.4075227E-01  (-0.1912128E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1440496 magnetization 

  free energy =  -0.179984983738E+04  energy without entropy=  -0.179984981438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0235: real time      1.0309
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4345: real time      1.4447

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1439241E-02  (-0.1584522E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1453925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6381
  0.6381

  free energy =  -0.179985127662E+04  energy without entropy=  -0.179985125356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2291: real time      0.2309
  RMM-DIIS:  cpu time      1.2278: real time      1.2367
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6365: real time      1.6498

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4093172E-03  (-0.4191543E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1462656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7454
  0.7454  0.7454

  free energy =  -0.179985168594E+04  energy without entropy=  -0.179985166301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.8463: real time      0.8526
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2021: real time      1.2107

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.5296541E-05  (-0.4625762E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1462656 magnetization 

  free energy =  -0.179985169124E+04  energy without entropy=  -0.179985166848E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5816: real time      0.5852
    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  =     -1799.85169124 eV

  energy  without entropy=    -1799.85166848  energy(sigma->0) =    -1799.85167986
 
 d Force = 0.4231584E-01[-0.169E-01, 0.102E+00]  d Energy = 0.4260462E-01-0.289E-03
 d Force = 0.1280533E+01[ 0.102E+01, 0.154E+01]  d Ewald  = 0.1280606E+01-0.729E-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     3.104207    1.077502
  FORCE total and by dimension   18.662879    2.441263
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.851691  see above
  kinetic energy EKIN   =        11.547857
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.303834 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1882: real time      0.1988
    FEWALD:  cpu time      0.0076: real time      0.0077

 real space projection operators:
  total allocation   :     135951.05 KBytes
  max/ min on nodes  :       6977.21       4343.85

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      9.2585: real time      9.3378


--------------------------------------- Iteration    815(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0125: real time      0.0125
     EDDAV:  cpu time      2.9184: real time      2.9400
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      3.0438: real time      3.0663

 eigenvalue-minimisations  :  2868
 total energy-change (2. order) :-0.3527265E-01  (-0.1785930E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1457104 magnetization 

  free energy =  -0.179988695859E+04  energy without entropy=  -0.179988692309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2889: real time      0.2907
  RMM-DIIS:  cpu time      1.0250: real time      1.0322
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4950: real time      1.5052

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1372421E-02  (-0.1516530E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1464734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6608
  0.6608

  free energy =  -0.179988833101E+04  energy without entropy=  -0.179988829507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.2330: real time      1.2422
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6421: real time      1.6540

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.4013634E-03  (-0.4087900E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1469454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7358
  0.7358  0.7358

  free energy =  -0.179988873238E+04  energy without entropy=  -0.179988869674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2298: real time      0.2316
  RMM-DIIS:  cpu time      0.8257: real time      0.8319
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1834: real time      1.1924

 eigenvalue-minimisations  :  1172
 total energy-change (2. order) :-0.8057301E-05  (-0.4305428E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1469454 magnetization 

  free energy =  -0.179988874043E+04  energy without entropy=  -0.179988870529E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5819: real time      0.5853
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0499: 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  =     -1799.88874043 eV

  energy  without entropy=    -1799.88870529  energy(sigma->0) =    -1799.88872286
 
 d Force = 0.3674157E-01[-0.234E-01, 0.969E-01]  d Energy = 0.3704920E-01-0.308E-03
 d Force = 0.1292104E+01[ 0.102E+01, 0.156E+01]  d Ewald  = 0.1292164E+01-0.601E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0889


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.172859    1.071949
  FORCE total and by dimension   18.566696    2.378315
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.888740  see above
  kinetic energy EKIN   =        11.584376
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.304365 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1837: real time      0.2313
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135957.18 KBytes
  max/ min on nodes  :       6977.24       4344.32

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.6970: real time      8.8218


--------------------------------------- Iteration    816(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.9534: real time      2.9746
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0753: real time      3.0974

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2620811E-01  (-0.2173000E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1467488 magnetization 

  free energy =  -0.179991494048E+04  energy without entropy=  -0.179991488861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0786: real time      1.0864
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4909: real time      1.5015

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1437082E-02  (-0.1582818E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1478196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6961
  0.6961

  free energy =  -0.179991637757E+04  energy without entropy=  -0.179991632583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.2189: real time      1.2291
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6291: real time      1.6420

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3982753E-03  (-0.4026893E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1485633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6972
  0.6972  0.6972

  free energy =  -0.179991677584E+04  energy without entropy=  -0.179991672453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      0.8454: real time      0.8517
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2014: real time      1.2100

 eigenvalue-minimisations  :  1189
 total energy-change (2. order) :-0.1473960E-04  (-0.4471895E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1485633 magnetization 

  free energy =  -0.179991679058E+04  energy without entropy=  -0.179991673943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.6219: real time      0.6256
    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  =     -1799.91679058 eV

  energy  without entropy=    -1799.91673943  energy(sigma->0) =    -1799.91676500
 
 d Force = 0.2771992E-01[-0.331E-01, 0.886E-01]  d Energy = 0.2805015E-01-0.330E-03
 d Force = 0.1262259E+01[ 0.987E+00, 0.154E+01]  d Ewald  = 0.1262306E+01-0.468E-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     3.217995    1.067574
  FORCE total and by dimension   18.490916    2.436847
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.916791  see above
  kinetic energy EKIN   =        11.611937
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.304853 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1840: real time      0.2325
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135948.73 KBytes
  max/ min on nodes  :       6977.27       4344.62

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      8.7691: real time      8.8809


--------------------------------------- Iteration    817(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7727: real time      2.7940
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0502
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.8953: real time      2.9177

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1479982E-01  (-0.2069226E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1493213 magnetization 

  free energy =  -0.179993157566E+04  energy without entropy=  -0.179993150544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0835: real time      0.0889
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2326: real time      0.2342
  RMM-DIIS:  cpu time      1.0514: real time      1.0592
    ORTHCH:  cpu time      0.0554: real time      0.0557
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4879: real time      1.5033

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1378784E-02  (-0.1511119E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1498637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6874
  0.6874

  free energy =  -0.179993295444E+04  energy without entropy=  -0.179993288294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      1.2184: real time      1.2279
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6290: real time      1.6415

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3756419E-03  (-0.3803063E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1501841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6770
  0.6770  0.6770

  free energy =  -0.179993333009E+04  energy without entropy=  -0.179993325919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      0.8187: real time      0.8249
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1769: real time      1.1855

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.1624157E-04  (-0.4214554E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1501841 magnetization 

  free energy =  -0.179993334633E+04  energy without entropy=  -0.179993327626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5823: real time      0.5858
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.93334633 eV

  energy  without entropy=    -1799.93327626  energy(sigma->0) =    -1799.93331129
 
 d Force = 0.1626192E-01[-0.451E-01, 0.776E-01]  d Energy = 0.1655575E-01-0.294E-03
 d Force = 0.1196839E+01[ 0.918E+00, 0.148E+01]  d Ewald  = 0.1196881E+01-0.414E-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     3.244679    1.064719
  FORCE total and by dimension   18.441481    2.480162
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.933346  see above
  kinetic energy EKIN   =        11.628115
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.305232 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1838: real time      0.2405
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135943.93 KBytes
  max/ min on nodes  :       6974.30       4345.96

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      8.5258: real time      8.6777


--------------------------------------- Iteration    818(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7281: real time      2.7486
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8528: real time      2.8741

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1772955E-02  (-0.2144280E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1509847 magnetization 

  free energy =  -0.179993510304E+04  energy without entropy=  -0.179993501408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      1.0795: real time      1.0867
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4896: real time      1.4995

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1555114E-02  (-0.1710430E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1519107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6819
  0.6819

  free energy =  -0.179993665815E+04  energy without entropy=  -0.179993656885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2457: real time      0.2475
  RMM-DIIS:  cpu time      1.2188: real time      1.2278
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6451: real time      1.6570

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4220620E-03  (-0.4256933E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1525393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7078
  0.7078  0.7078

  free energy =  -0.179993708022E+04  energy without entropy=  -0.179993699152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      0.8932: real time      0.8996
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2503: real time      1.2589

 eigenvalue-minimisations  :  1204
 total energy-change (2. order) :-0.1633712E-04  (-0.4794771E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1525393 magnetization 

  free energy =  -0.179993709655E+04  energy without entropy=  -0.179993700818E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0574: real time      0.0636
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6599: real time      0.6703
    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  =     -1799.93709655 eV

  energy  without entropy=    -1799.93700818  energy(sigma->0) =    -1799.93705237
 
 d Force = 0.3448076E-02[-0.581E-01, 0.650E-01]  d Energy = 0.3750227E-02-0.302E-03
 d Force = 0.1103723E+01[ 0.824E+00, 0.138E+01]  d Ewald  = 0.1103759E+01-0.363E-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     3.248048    1.063475
  FORCE total and by dimension   18.419932    2.506588
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.937097  see above
  kinetic energy EKIN   =        11.631546
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.305550 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1891: real time      0.1998
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135954.49 KBytes
  max/ min on nodes  :       6975.89       4346.91

    ORTHCH:  cpu time      0.2210: real time      0.2223
     LOOP+:  cpu time      8.6587: real time      8.7646


--------------------------------------- Iteration    819(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7465: real time      2.7663
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0640: real time      0.0648
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8845: real time      2.9057

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1100506E-01  (-0.1935814E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1539942 magnetization 

  free energy =  -0.179992607516E+04  energy without entropy=  -0.179992597168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1117: real time      0.1137
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      1.0700: real time      1.0814
    ORTHCH:  cpu time      0.0563: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0499: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.5303: real time      1.5471

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1451455E-02  (-0.1614994E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1544459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6725
  0.6725

  free energy =  -0.179992752662E+04  energy without entropy=  -0.179992742055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0705: real time      0.0718
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2270: real time      0.2286
  RMM-DIIS:  cpu time      1.2615: real time      1.2706
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6792: real time      1.6918

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3993835E-03  (-0.4053554E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1547519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7509
  0.7509  0.7509

  free energy =  -0.179992792600E+04  energy without entropy=  -0.179992782105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.8486: real time      0.8547
    ORTHCH:  cpu time      0.0817: real time      0.0821
       DOS:  cpu time      0.0044: real time      0.0044
    --------------------------------------------
      LOOP:  cpu time      1.2354: real time      1.2440

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.1214402E-04  (-0.4678513E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1547519 magnetization 

  free energy =  -0.179992793814E+04  energy without entropy=  -0.179992783466E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6407: real time      0.6442
    FORCOR:  cpu time      0.1000: real time      0.1005
    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  =     -1799.92793814 eV

  energy  without entropy=    -1799.92783466  energy(sigma->0) =    -1799.92788640
 
 d Force =-0.9492393E-02[-0.708E-01, 0.518E-01]  d Energy =-0.9158411E-02-0.334E-03
 d Force = 0.9904220E+00[ 0.711E+00, 0.127E+01]  d Ewald  = 0.9904607E+00-0.387E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.233407    1.063843
  FORCE total and by dimension   18.426300    2.596322
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.927938  see above
  kinetic energy EKIN   =        11.622100
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.71 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.305838 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1906: real time      0.2015
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135956.80 KBytes
  max/ min on nodes  :       6973.97       4343.57

    ORTHCH:  cpu time      0.2242: real time      0.2256
     LOOP+:  cpu time      8.7272: real time      8.8088


--------------------------------------- Iteration    820(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8023: real time      2.8235
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9263: real time      2.9485

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.2320394E-01  (-0.1707907E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1560731 magnetization 

  free energy =  -0.179990472206E+04  energy without entropy=  -0.179990461038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.0207: real time      1.0284
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0524
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4329: real time      1.4436

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1437086E-02  (-0.1592198E-02)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1569264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6677
  0.6677

  free energy =  -0.179990615914E+04  energy without entropy=  -0.179990604697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.2332: real time      1.2427
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6421: real time      1.6543

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4063656E-03  (-0.4116696E-03)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1574987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7374
  0.7374  0.7374

  free energy =  -0.179990656551E+04  energy without entropy=  -0.179990645407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      0.8314: real time      0.8378
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1905: real time      1.1994

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.1028626E-04  (-0.4518091E-04)
 number of electron    1199.9999975 magnetization 
 augmentation part      -32.1574987 magnetization 

  free energy =  -0.179990657580E+04  energy without entropy=  -0.179990646469E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0496: real time      0.0498
    FORNL :  cpu time      0.5860: real time      0.5894
    FORCOR:  cpu time      0.1014: real time      0.1019
    FORHAR:  cpu time      0.0524: real time      0.0528
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.90657580 eV

  energy  without entropy=    -1799.90646469  energy(sigma->0) =    -1799.90652025
 
 d Force =-0.2167065E-01[-0.828E-01, 0.395E-01]  d Energy =-0.2136235E-01-0.308E-03
 d Force = 0.8649339E+00[ 0.587E+00, 0.114E+01]  d Ewald  = 0.8649871E+00-0.533E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0873


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.197372    1.065271
  FORCE total and by dimension   18.451035    2.726967
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.906576  see above
  kinetic energy EKIN   =        11.600522
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.306053 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   299.149
 mean temperature <T/S>/<1/S>  :   299.149

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1928: real time      0.2312
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135964.45 KBytes
  max/ min on nodes  :       6972.52       4344.55

    ORTHCH:  cpu time      0.2231: real time      0.2245
     LOOP+:  cpu time      8.5524: real time      8.6672


--------------------------------------- Iteration    821(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7052: real time      2.7258
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8289: real time      2.8505

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.3402012E-01  (-0.2110432E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1595253 magnetization 

  free energy =  -0.179987254539E+04  energy without entropy=  -0.179987243535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.0192: real time      1.0269
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4305: real time      1.4410

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1412182E-02  (-0.1551940E-02)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1597875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6728
  0.6728

  free energy =  -0.179987395757E+04  energy without entropy=  -0.179987384425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0618
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2320: real time      0.2336
  RMM-DIIS:  cpu time      1.2199: real time      1.2290
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0513: real time      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6340: real time      1.6467

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.3742620E-03  (-0.3774289E-03)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1599282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7406
  0.7406  0.7406

  free energy =  -0.179987433183E+04  energy without entropy=  -0.179987421944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      0.8376: real time      0.8441
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1968: real time      1.2056

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.1501683E-04  (-0.4532423E-04)
 number of electron    1199.9999969 magnetization 
 augmentation part      -32.1599282 magnetization 

  free energy =  -0.179987434685E+04  energy without entropy=  -0.179987423594E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5812: real time      0.5845
    FORCOR:  cpu time      0.1084: real time      0.1088
    FORHAR:  cpu time      0.0672: real time      0.0675
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.87434685 eV

  energy  without entropy=    -1799.87423594  energy(sigma->0) =    -1799.87429140
 
 d Force =-0.3254596E-01[-0.933E-01, 0.282E-01]  d Energy =-0.3222895E-01-0.317E-03
 d Force = 0.7342110E+00[ 0.459E+00, 0.101E+01]  d Ewald  = 0.7342738E+00-0.628E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0816: 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     3.216206    1.067718
  FORCE total and by dimension   18.493424    2.804939
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.874347  see above
  kinetic energy EKIN   =        11.568109
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.306238 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.2006: real time      0.2112
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135953.97 KBytes
  max/ min on nodes  :       6973.91       4344.70

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.4695: real time      8.5439


--------------------------------------- Iteration    822(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7704: real time      2.7903
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8953: real time      2.9160

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4313626E-01  (-0.2042073E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1619205 magnetization 

  free energy =  -0.179983119557E+04  energy without entropy=  -0.179983109293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2325: real time      0.2341
  RMM-DIIS:  cpu time      1.0266: real time      1.0336
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4395: real time      1.4492

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1423433E-02  (-0.1552541E-02)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1624168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6698
  0.6698

  free energy =  -0.179983261901E+04  energy without entropy=  -0.179983251543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2292: real time      0.2318
  RMM-DIIS:  cpu time      1.2110: real time      1.2214
    ORTHCH:  cpu time      0.0577: real time      0.0580
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6207: real time      1.6348

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3697022E-03  (-0.3719250E-03)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1627557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7153
  0.7153  0.7153

  free energy =  -0.179983298871E+04  energy without entropy=  -0.179983288543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2329: real time      0.2394
  RMM-DIIS:  cpu time      0.8546: real time      0.8606
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2163: real time      1.2296

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.1826271E-04  (-0.4540275E-04)
 number of electron    1199.9999970 magnetization 
 augmentation part      -32.1627557 magnetization 

  free energy =  -0.179983300697E+04  energy without entropy=  -0.179983290400E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0524: real time      0.0527
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5851: real time      0.5885
    FORCOR:  cpu time      0.1025: real time      0.1029
    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  =     -1799.83300697 eV

  energy  without entropy=    -1799.83290400  energy(sigma->0) =    -1799.83295548
 
 d Force =-0.4162743E-01[-0.102E+00, 0.188E-01]  d Energy =-0.4133988E-01-0.288E-03
 d Force = 0.6043920E+00[ 0.332E+00, 0.876E+00]  d Ewald  = 0.6044791E+00-0.871E-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     3.323973    1.070836
  FORCE total and by dimension   18.547418    2.824357
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.833007  see above
  kinetic energy EKIN   =        11.526640
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.24 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.306367 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2339: real time      0.2455
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135953.91 KBytes
  max/ min on nodes  :       6975.21       4343.30

    ORTHCH:  cpu time      0.2214: real time      0.2228
     LOOP+:  cpu time      8.5735: real time      8.6529


--------------------------------------- Iteration    823(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8204: real time      2.8405
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9452: real time      2.9663

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5034636E-01  (-0.2211252E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1648580 magnetization 

  free energy =  -0.179978264235E+04  energy without entropy=  -0.179978255276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2475: real time      0.2492
  RMM-DIIS:  cpu time      1.0454: real time      1.0529
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4737: real time      1.4841

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1549038E-02  (-0.1668573E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1650581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6618
  0.6618

  free energy =  -0.179978419138E+04  energy without entropy=  -0.179978409868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.2158: real time      1.2243
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6254: real time      1.6366

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.3981665E-03  (-0.3979333E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1652311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6983
  0.6983  0.6983

  free energy =  -0.179978458955E+04  energy without entropy=  -0.179978449757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.8703: real time      0.8764
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2258: real time      1.2345

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.2322642E-04  (-0.4759926E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1652311 magnetization 

  free energy =  -0.179978461278E+04  energy without entropy=  -0.179978452191E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5820: real time      0.5852
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.78461278 eV

  energy  without entropy=    -1799.78452191  energy(sigma->0) =    -1799.78456734
 
 d Force =-0.4868198E-01[-0.109E+00, 0.113E-01]  d Energy =-0.4839419E-01-0.288E-03
 d Force = 0.4799497E+00[ 0.212E+00, 0.748E+00]  d Ewald  = 0.4800604E+00-0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: 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     3.420347    1.074956
  FORCE total and by dimension   18.618790    3.089355
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.784613  see above
  kinetic energy EKIN   =        11.478144
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.306469 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1838: real time      0.2262
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135948.10 KBytes
  max/ min on nodes  :       6975.38       4344.16

    ORTHCH:  cpu time      0.2230: real time      0.2248
     LOOP+:  cpu time      8.6025: real time      8.7364


--------------------------------------- Iteration    824(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7768: real time      2.7977
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9001: real time      2.9218

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5535644E-01  (-0.1930583E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1671458 magnetization 

  free energy =  -0.179972923311E+04  energy without entropy=  -0.179972915664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1375: real time      0.1418
    SETDIJ:  cpu time      0.0129: real time      0.0129
    EDDIAG:  cpu time      0.2623: real time      0.2640
  RMM-DIIS:  cpu time      1.0376: real time      1.0447
    ORTHCH:  cpu time      0.0561: real time      0.0563
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.5613: real time      1.5750

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1756336E-02  (-0.1884320E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1675538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6372
  0.6372

  free energy =  -0.179973098945E+04  energy without entropy=  -0.179973091213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2277: real time      0.2294
  RMM-DIIS:  cpu time      1.2377: real time      1.2465
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6456: real time      1.6572

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.5037487E-03  (-0.5059625E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1677734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7083
  0.7083  0.7083

  free energy =  -0.179973149320E+04  energy without entropy=  -0.179973141666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2291: real time      0.2305
  RMM-DIIS:  cpu time      0.8552: real time      0.8612
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2120: real time      1.2203

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.2411832E-04  (-0.5146731E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1677734 magnetization 

  free energy =  -0.179973151731E+04  energy without entropy=  -0.179973144103E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5826: real time      0.5861
    FORCOR:  cpu time      0.1026: real time      0.1030
    FORHAR:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.73151731 eV

  energy  without entropy=    -1799.73144103  energy(sigma->0) =    -1799.73147917
 
 d Force =-0.5342326E-01[-0.113E+00, 0.617E-02]  d Energy =-0.5309546E-01-0.328E-03
 d Force = 0.3645514E+00[ 0.998E-01, 0.629E+00]  d Ewald  = 0.3646824E+00-0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.515730    1.079316
  FORCE total and by dimension   18.694302    3.433899
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.731517  see above
  kinetic energy EKIN   =        11.424921
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.61 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.306597 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1852: real time      0.2116
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135938.41 KBytes
  max/ min on nodes  :       6975.44       4341.80

    ORTHCH:  cpu time      0.2249: real time      0.2263
     LOOP+:  cpu time      8.6590: real time      8.7498


--------------------------------------- Iteration    825(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8073: real time      2.8276
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0024: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.9324: real time      2.9538

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.5755504E-01  (-0.2627312E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1698268 magnetization 

  free energy =  -0.179967393816E+04  energy without entropy=  -0.179967387661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2428: real time      0.2445
  RMM-DIIS:  cpu time      1.0509: real time      1.0581
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4744: real time      1.4846

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1711124E-02  (-0.1839137E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1698811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6696
  0.6696

  free energy =  -0.179967564928E+04  energy without entropy=  -0.179967558630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2298: real time      0.2315
  RMM-DIIS:  cpu time      1.2540: real time      1.2630
    ORTHCH:  cpu time      0.0569: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6654: real time      1.6773

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4511240E-03  (-0.4460460E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1699592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7386
  0.7386  0.7386

  free energy =  -0.179967610040E+04  energy without entropy=  -0.179967603780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      0.8631: real time      0.8700
    ORTHCH:  cpu time      0.0559: real time      0.0562
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2202: real time      1.2295

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.2565512E-04  (-0.5164039E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1699592 magnetization 

  free energy =  -0.179967612606E+04  energy without entropy=  -0.179967606396E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5813: real time      0.5848
    FORCOR:  cpu time      0.0996: real time      0.1003
    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  =     -1799.67612606 eV

  energy  without entropy=    -1799.67606396  energy(sigma->0) =    -1799.67609501
 
 d Force =-0.5574167E-01[-0.115E+00, 0.342E-02]  d Energy =-0.5539126E-01-0.350E-03
 d Force = 0.2602261E+00[-0.115E-02, 0.522E+00]  d Ewald  = 0.2603713E+00-0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: 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     3.816479    1.083884
  FORCE total and by dimension   18.773421    3.745260
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.676126  see above
  kinetic energy EKIN   =        11.369386
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.17 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.306740 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1839: real time      0.2189
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135933.12 KBytes
  max/ min on nodes  :       6976.57       4340.35

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.6240: real time      8.7263


--------------------------------------- Iteration    826(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8481: real time      2.8696
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9719: real time      2.9942

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.5735085E-01  (-0.2272872E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1715568 magnetization 

  free energy =  -0.179961874956E+04  energy without entropy=  -0.179961870003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0887
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2555: real time      0.2573
  RMM-DIIS:  cpu time      1.0487: real time      1.0572
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0161: real time      0.0162
    --------------------------------------------
      LOOP:  cpu time      1.5267: real time      1.5395

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1645581E-02  (-0.1745629E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1717018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6300
  0.6300

  free energy =  -0.179962039514E+04  energy without entropy=  -0.179962034503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0764
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2660: real time      0.2677
  RMM-DIIS:  cpu time      1.2512: real time      1.2603
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7148: real time      1.7270

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4470759E-03  (-0.4464129E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1718769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6860
  0.6860  0.6860

  free energy =  -0.179962084221E+04  energy without entropy=  -0.179962079230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.3024: real time      0.3043
  RMM-DIIS:  cpu time      0.8554: real time      0.8614
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2860: real time      1.2947

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.2555524E-04  (-0.4809438E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1718769 magnetization 

  free energy =  -0.179962086777E+04  energy without entropy=  -0.179962081806E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5827: real time      0.5862
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.62086777 eV

  energy  without entropy=    -1799.62081806  energy(sigma->0) =    -1799.62084291
 
 d Force =-0.5561548E-01[-0.114E+00, 0.318E-02]  d Energy =-0.5525829E-01-0.357E-03
 d Force = 0.1679890E+00[-0.905E-01, 0.426E+00]  d Ewald  = 0.1681502E+00-0.161E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.078443    1.088365
  FORCE total and by dimension   18.851028    4.016197
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.620868  see above
  kinetic energy EKIN   =        11.313977
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.306890 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1899: real time      0.2011
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135931.77 KBytes
  max/ min on nodes  :       6980.37       4339.74

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      8.8433: real time      8.9215


--------------------------------------- Iteration    827(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.8218: real time      2.8434
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9461: real time      2.9686

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) : 0.5472281E-01  (-0.2368876E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1729073 magnetization 

  free energy =  -0.179956611941E+04  energy without entropy=  -0.179956607979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0618
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      1.0274: real time      1.0354
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4418: real time      1.4526

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1567251E-02  (-0.1663582E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1729070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6266
  0.6266

  free energy =  -0.179956768666E+04  energy without entropy=  -0.179956764662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.2272: real time      1.2364
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6410: real time      1.6529

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4446834E-03  (-0.4459005E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1730226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6836
  0.6836  0.6836

  free energy =  -0.179956813134E+04  energy without entropy=  -0.179956809138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      0.9198: real time      0.9262
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2783: real time      1.2872

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.2207833E-04  (-0.4475862E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1730226 magnetization 

  free energy =  -0.179956815342E+04  energy without entropy=  -0.179956811362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0500
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5827: real time      0.5862
    FORCOR:  cpu time      0.1007: real time      0.1012
    FORHAR:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.56815342 eV

  energy  without entropy=    -1799.56811362  energy(sigma->0) =    -1799.56813352
 
 d Force =-0.5309262E-01[-0.112E+00, 0.533E-02]  d Energy =-0.5271435E-01-0.378E-03
 d Force = 0.8736477E-01[-0.169E+00, 0.344E+00]  d Ewald  = 0.8752797E-01-0.163E-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     4.278466    1.092444
  FORCE total and by dimension   18.921677    4.223036
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.568153  see above
  kinetic energy EKIN   =        11.261083
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.307070 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1845: real time      0.2274
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135929.70 KBytes
  max/ min on nodes  :       6981.48       4338.12

    ORTHCH:  cpu time      0.2234: real time      0.2248
     LOOP+:  cpu time      8.6408: real time      8.7485


--------------------------------------- Iteration    828(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7419: real time      2.7628
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8647: real time      2.8866

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4990526E-01  (-0.2867942E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1735720 magnetization 

  free energy =  -0.179951822608E+04  energy without entropy=  -0.179951819387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.0193: real time      1.0267
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4324: real time      1.4424

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1624114E-02  (-0.1719607E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1737362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  0.6347

  free energy =  -0.179951985020E+04  energy without entropy=  -0.179951981767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0607
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.2208: real time      1.2298
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6289: real time      1.6416

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4079832E-03  (-0.4085471E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1738910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7146
  0.7146  0.7146

  free energy =  -0.179952025818E+04  energy without entropy=  -0.179952022588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      0.8971: real time      0.9032
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2538: real time      1.2624

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.2442501E-04  (-0.4761819E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.1738910 magnetization 

  free energy =  -0.179952028261E+04  energy without entropy=  -0.179952025036E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0517
    FORLOC:  cpu time      0.0384: real time      0.0386
    FORNL :  cpu time      0.5822: real time      0.5855
    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  =     -1799.52028261 eV

  energy  without entropy=    -1799.52025036  energy(sigma->0) =    -1799.52026648
 
 d Force =-0.4823168E-01[-0.106E+00, 0.981E-02]  d Energy =-0.4787081E-01-0.361E-03
 d Force = 0.1734939E-01[-0.237E+00, 0.272E+00]  d Ewald  = 0.1751928E-01-0.170E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0780: real time      0.0784


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.413644    1.095768
  FORCE total and by dimension   18.979256    4.363504
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.520283  see above
  kinetic energy EKIN   =        11.213030
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.12 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.307253 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1903: real time      0.2013
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135938.30 KBytes
  max/ min on nodes  :       6982.16       4339.84

    ORTHCH:  cpu time      0.2225: real time      0.2238
     LOOP+:  cpu time      8.5214: real time      8.5955


--------------------------------------- Iteration    829(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7980: real time      2.8189
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.9220: real time      2.9439

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4292235E-01  (-0.2004628E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1742604 magnetization 

  free energy =  -0.179947733583E+04  energy without entropy=  -0.179947730915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2308: real time      0.2325
  RMM-DIIS:  cpu time      1.0199: real time      1.0270
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4321: real time      1.4419

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1489606E-02  (-0.1574103E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1740824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6273
  0.6273

  free energy =  -0.179947882544E+04  energy without entropy=  -0.179947879880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      1.2212: real time      1.2299
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0523: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6313: real time      1.6427

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4156762E-03  (-0.4175517E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1739577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6540
  0.6540  0.6540

  free energy =  -0.179947924111E+04  energy without entropy=  -0.179947921450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      0.8710: real time      0.8773
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2268: real time      1.2355

 eigenvalue-minimisations  :  1174
 total energy-change (2. order) :-0.2408025E-04  (-0.4377428E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1739577 magnetization 

  free energy =  -0.179947926519E+04  energy without entropy=  -0.179947923861E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5917: real time      0.5950
    FORCOR:  cpu time      0.1017: real time      0.1058
    FORHAR:  cpu time      0.0495: real time      0.0561
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.47926519 eV

  energy  without entropy=    -1799.47923861  energy(sigma->0) =    -1799.47925190
 
 d Force =-0.4132160E-01[-0.991E-01, 0.165E-01]  d Energy =-0.4101741E-01-0.304E-03
 d Force =-0.4412402E-01[-0.298E+00, 0.210E+00]  d Ewald  =-0.4395473E-01-0.169E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.471404    1.098286
  FORCE total and by dimension   19.022864    4.424835
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.479265  see above
  kinetic energy EKIN   =        11.171864
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.307401 eV

  maximum distance moved by ions :      0.16E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.2356: real time      0.2727
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135945.34 KBytes
  max/ min on nodes  :       6980.91       4338.72

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.6075: real time      8.7164


--------------------------------------- Iteration    830(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.9570: real time      2.9786
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0796: real time      3.1021

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) : 0.3456434E-01  (-0.2943794E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1738320 magnetization 

  free energy =  -0.179944467677E+04  energy without entropy=  -0.179944465435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2295: real time      0.2313
  RMM-DIIS:  cpu time      1.0228: real time      1.0300
    ORTHCH:  cpu time      0.0552: real time      0.0555
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4324: real time      1.4426

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1593397E-02  (-0.1680706E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1738369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6289
  0.6289

  free energy =  -0.179944627017E+04  energy without entropy=  -0.179944624762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.2575: real time      1.2669
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0495: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6644: real time      1.6765

 eigenvalue-minimisations  :  1791
 total energy-change (2. order) :-0.3767355E-03  (-0.3776260E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1737201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6749
  0.6749  0.6749

  free energy =  -0.179944664690E+04  energy without entropy=  -0.179944662441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2286: real time      0.2304
  RMM-DIIS:  cpu time      0.8446: real time      0.8515
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2018: real time      1.2115

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.2449958E-04  (-0.4558065E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1737201 magnetization 

  free energy =  -0.179944667140E+04  energy without entropy=  -0.179944664891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0525: real time      0.0528
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5890: real time      0.5924
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.44667140 eV

  energy  without entropy=    -1799.44664891  energy(sigma->0) =    -1799.44666016
 
 d Force =-0.3287163E-01[-0.906E-01, 0.249E-01]  d Energy =-0.3259379E-01-0.278E-03
 d Force =-0.9912852E-01[-0.353E+00, 0.155E+00]  d Ewald  =-0.9897395E-01-0.155E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     4.445126    1.099635
  FORCE total and by dimension   19.046240    4.400869
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.446671  see above
  kinetic energy EKIN   =        11.139118
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.307553 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   293.582
 mean temperature <T/S>/<1/S>  :   293.582

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1948: real time      0.2113
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135943.82 KBytes
  max/ min on nodes  :       6981.45       4337.23

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.7325: real time      8.8140


--------------------------------------- Iteration    831(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8410: real time      2.8693
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9657: real time      2.9950

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.2459292E-01  (-0.1766773E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1729580 magnetization 

  free energy =  -0.179942205398E+04  energy without entropy=  -0.179942203446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1042: real time      0.1079
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2265: real time      0.2280
  RMM-DIIS:  cpu time      1.0182: real time      1.0255
    ORTHCH:  cpu time      0.0579: real time      0.0582
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4711: real time      1.4841

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1352816E-02  (-0.1451838E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1728228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6182
  0.6182

  free energy =  -0.179942340679E+04  energy without entropy=  -0.179942338733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2271: real time      0.2288
  RMM-DIIS:  cpu time      1.2197: real time      1.2290
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6268: real time      1.6391

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3594605E-03  (-0.3634356E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1726510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6800
  0.6800  0.6800

  free energy =  -0.179942376625E+04  energy without entropy=  -0.179942374678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.8077: real time      0.8139
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1642: real time      1.1728

 eigenvalue-minimisations  :  1123
 total energy-change (2. order) :-0.1700472E-04  (-0.4058701E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1726510 magnetization 

  free energy =  -0.179942378326E+04  energy without entropy=  -0.179942376383E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5811: real time      0.5846
    FORCOR:  cpu time      0.1019: real time      0.1023
    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  =     -1799.42378326 eV

  energy  without entropy=    -1799.42376383  energy(sigma->0) =    -1799.42377354
 
 d Force =-0.2315080E-01[-0.807E-01, 0.344E-01]  d Energy =-0.2288814E-01-0.263E-03
 d Force =-0.1500841E+00[-0.405E+00, 0.105E+00]  d Ewald  =-0.1499421E+00-0.142E-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     4.340280    1.100171
  FORCE total and by dimension   19.055514    4.296930
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.423783  see above
  kinetic energy EKIN   =        11.116067
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.307716 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1900: real time      0.2013
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135942.57 KBytes
  max/ min on nodes  :       6982.45       4338.96

    ORTHCH:  cpu time      0.2242: real time      0.2255
     LOOP+:  cpu time      8.5681: real time      8.6536


--------------------------------------- Iteration    832(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.8882: real time      2.9102
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0117: real time      3.0346

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1431205E-01  (-0.2573284E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1708468 magnetization 

  free energy =  -0.179940945420E+04  energy without entropy=  -0.179940943724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2329: real time      0.2345
  RMM-DIIS:  cpu time      1.0278: real time      1.0352
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4432: real time      1.4533

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1715922E-02  (-0.1842800E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1711449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6368
  0.6368

  free energy =  -0.179941117013E+04  energy without entropy=  -0.179941115327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2855: real time      0.2871
  RMM-DIIS:  cpu time      1.2235: real time      1.2326
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6900: real time      1.7018

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4420628E-03  (-0.4440632E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1712950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7316
  0.7316  0.7316

  free energy =  -0.179941161219E+04  energy without entropy=  -0.179941159537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2279: real time      0.2296
  RMM-DIIS:  cpu time      0.8517: real time      0.8597
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2087: real time      1.2192

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2241050E-04  (-0.5135060E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1712950 magnetization 

  free energy =  -0.179941163460E+04  energy without entropy=  -0.179941161774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0389: real time      0.0390
    FORNL :  cpu time      0.5833: real time      0.5868
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0497: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.41163460 eV

  energy  without entropy=    -1799.41161774  energy(sigma->0) =    -1799.41162617
 
 d Force =-0.1239436E-01[-0.699E-01, 0.451E-01]  d Energy =-0.1214866E-01-0.246E-03
 d Force =-0.1987494E+00[-0.455E+00, 0.573E-01]  d Ewald  =-0.1986277E+00-0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: 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     4.158733    1.099949
  FORCE total and by dimension   19.051667    4.115207
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.411635  see above
  kinetic energy EKIN   =        11.103749
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.307886 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1800: real time      0.2292
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135950.59 KBytes
  max/ min on nodes  :       6983.52       4339.13

    ORTHCH:  cpu time      0.2230: real time      0.2242
     LOOP+:  cpu time      8.6836: real time      8.8065


--------------------------------------- Iteration    833(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0578: real time      0.0584
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.8838: real time      2.9058
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0080: real time      3.0309

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.2676790E-02  (-0.2346528E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1692170 magnetization 

  free energy =  -0.179940893540E+04  energy without entropy=  -0.179940892091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0925: real time      0.0941
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2806: real time      0.2823
  RMM-DIIS:  cpu time      1.0253: real time      1.0340
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5202: real time      1.5328

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1563898E-02  (-0.1672261E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1691793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6285
  0.6285

  free energy =  -0.179941049930E+04  energy without entropy=  -0.179941048503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2307: real time      0.2326
  RMM-DIIS:  cpu time      1.2288: real time      1.2376
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0516: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6411: real time      1.6529

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.3960452E-03  (-0.3973286E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1690999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7166
  0.7166  0.7166

  free energy =  -0.179941089534E+04  energy without entropy=  -0.179941088100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8519: real time      0.8582
    ORTHCH:  cpu time      0.0576: real time      0.0579
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2098: real time      1.2184

 eigenvalue-minimisations  :  1205
 total energy-change (2. order) :-0.2329658E-04  (-0.4855768E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1690999 magnetization 

  free energy =  -0.179941091864E+04  energy without entropy=  -0.179941090425E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5834: real time      0.5869
    FORCOR:  cpu time      0.1018: real time      0.1022
    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  =     -1799.41091864 eV

  energy  without entropy=    -1799.41090425  energy(sigma->0) =    -1799.41091144
 
 d Force =-0.9838442E-03[-0.585E-01, 0.565E-01]  d Energy =-0.7159609E-03-0.268E-03
 d Force =-0.2465288E+00[-0.504E+00, 0.112E-01]  d Ewald  =-0.2464347E+00-0.940E-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     3.915764    1.099217
  FORCE total and by dimension   19.038999    3.871223
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.410919  see above
  kinetic energy EKIN   =        11.102819
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.308099 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1920: real time      0.2038
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135953.84 KBytes
  max/ min on nodes  :       6985.85       4337.27

    ORTHCH:  cpu time      0.2268: real time      0.2282
     LOOP+:  cpu time      8.7284: real time      8.8050


--------------------------------------- Iteration    834(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0135: real time      0.0136
     EDDAV:  cpu time      2.8083: real time      2.8288
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9331: real time      2.9545

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9209068E-02  (-0.2196659E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1663892 magnetization 

  free energy =  -0.179942010441E+04  energy without entropy=  -0.179942009254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.0308: real time      1.0381
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.1761: real time      0.1767
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5682: real time      1.5785

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1568123E-02  (-0.1666922E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1666512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6341
  0.6341

  free energy =  -0.179942167253E+04  energy without entropy=  -0.179942166064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.2757: real time      1.3215
    ORTHCH:  cpu time      0.0558: real time      0.0561
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6855: real time      1.7340

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3848608E-03  (-0.3865618E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1666554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6848
  0.6848  0.6848

  free energy =  -0.179942205739E+04  energy without entropy=  -0.179942204549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.8407: real time      0.8468
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1969: real time      1.2053

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.2419428E-04  (-0.4726075E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1666554 magnetization 

  free energy =  -0.179942208159E+04  energy without entropy=  -0.179942206967E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5834: real time      0.5869
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0496: real time      0.0533
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.42208159 eV

  energy  without entropy=    -1799.42206967  energy(sigma->0) =    -1799.42207563
 
 d Force = 0.1089464E-01[-0.466E-01, 0.684E-01]  d Energy = 0.1116295E-01-0.268E-03
 d Force =-0.2939123E+00[-0.553E+00,-0.343E-01]  d Ewald  =-0.2938475E+00-0.648E-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     3.744237    1.098119
  FORCE total and by dimension   19.019978    3.574667
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.422082  see above
  kinetic energy EKIN   =        11.113749
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.308333 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1845: real time      0.2236
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135952.98 KBytes
  max/ min on nodes  :       6984.90       4335.66

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.7206: real time      8.8629


--------------------------------------- Iteration    835(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6944: real time      2.7150
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8180: real time      2.8394

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2114718E-01  (-0.2534816E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1638664 magnetization 

  free energy =  -0.179944320458E+04  energy without entropy=  -0.179944319517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2305: real time      0.2321
  RMM-DIIS:  cpu time      1.0279: real time      1.0353
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4403: real time      1.4505

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1717744E-02  (-0.1804578E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1637442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6242
  0.6242

  free energy =  -0.179944492232E+04  energy without entropy=  -0.179944491311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0616
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2295
  RMM-DIIS:  cpu time      1.2526: real time      1.2615
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6600: real time      1.6728

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4389616E-03  (-0.4397057E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1635069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6748
  0.6748  0.6748

  free energy =  -0.179944536128E+04  energy without entropy=  -0.179944535201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2440: real time      0.2456
  RMM-DIIS:  cpu time      0.8589: real time      0.8651
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2310: real time      1.2395

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.2848529E-04  (-0.5156137E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1635069 magnetization 

  free energy =  -0.179944538977E+04  energy without entropy=  -0.179944538044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5821: real time      0.5854
    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  =     -1799.44538977 eV

  energy  without entropy=    -1799.44538044  energy(sigma->0) =    -1799.44538510
 
 d Force = 0.2305437E-01[-0.344E-01, 0.805E-01]  d Energy = 0.2330818E-01-0.254E-03
 d Force =-0.3409446E+00[-0.603E+00,-0.793E-01]  d Ewald  =-0.3409007E+00-0.439E-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     3.712472    1.096715
  FORCE total and by dimension   18.995657    3.242199
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.445390  see above
  kinetic energy EKIN   =        11.136813
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.15 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.308577 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.004
    WAVPRE:  cpu time      0.2211: real time      0.2327
    FEWALD:  cpu time      0.0089: real time      0.0089

 real space projection operators:
  total allocation   :     135953.19 KBytes
  max/ min on nodes  :       6984.42       4335.62

    ORTHCH:  cpu time      0.2453: real time      0.2467
     LOOP+:  cpu time      8.5446: real time      8.6206


--------------------------------------- Iteration    836(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.6715: real time      2.6910
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.7968: real time      2.8172

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.3324037E-01  (-0.2508263E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1601274 magnetization 

  free energy =  -0.179947860165E+04  energy without entropy=  -0.179947859486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0592
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2328: real time      0.2344
  RMM-DIIS:  cpu time      1.0256: real time      1.0325
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4402: real time      1.4497

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1784664E-02  (-0.1879962E-02)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1604433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6323
  0.6323

  free energy =  -0.179948038632E+04  energy without entropy=  -0.179948037952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      1.2577: real time      1.2667
    ORTHCH:  cpu time      0.0700: real time      0.0703
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6776: real time      1.6891

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4652296E-03  (-0.4656420E-03)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1603400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6853
  0.6853  0.6853

  free energy =  -0.179948085155E+04  energy without entropy=  -0.179948084475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2460: real time      0.2477
  RMM-DIIS:  cpu time      0.8767: real time      0.8828
    ORTHCH:  cpu time      0.0571: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2516: real time      1.2604

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.3159366E-04  (-0.5543349E-04)
 number of electron    1200.0000010 magnetization 
 augmentation part      -32.1603400 magnetization 

  free energy =  -0.179948088314E+04  energy without entropy=  -0.179948087633E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0509: real time      0.0510
    FORNL :  cpu time      0.6184: real time      0.6216
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0494: 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  =     -1799.48088314 eV

  energy  without entropy=    -1799.48087633  energy(sigma->0) =    -1799.48087974
 
 d Force = 0.3523017E-01[-0.223E-01, 0.928E-01]  d Energy = 0.3549337E-01-0.263E-03
 d Force =-0.3871516E+00[-0.651E+00,-0.123E+00]  d Ewald  =-0.3871320E+00-0.196E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.1142


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.671132    1.094740
  FORCE total and by dimension   18.961455    2.884631
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.480883  see above
  kinetic energy EKIN   =        11.172019
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.308864 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1854: real time      0.2144
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135939.97 KBytes
  max/ min on nodes  :       6987.26       4333.86

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.5517: real time      8.6831


--------------------------------------- Iteration    837(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.8338: real time      2.8542
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9583: real time      2.9797

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4532455E-01  (-0.2362576E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1567558 magnetization 

  free energy =  -0.179952617609E+04  energy without entropy=  -0.179952617152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      1.0246: real time      1.0316
    ORTHCH:  cpu time      0.0868: real time      0.0872
       DOS:  cpu time      0.0084: real time      0.0084
    CHARGE:  cpu time      0.0561: real time      0.0563
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4778: real time      1.4876

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1626745E-02  (-0.1718756E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1566972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6131
  0.6131

  free energy =  -0.179952780284E+04  energy without entropy=  -0.179952779835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2298: real time      0.2339
  RMM-DIIS:  cpu time      1.2150: real time      1.2238
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6261: real time      1.6407

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3982382E-03  (-0.4005398E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1564730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6682
  0.6682  0.6682

  free energy =  -0.179952820108E+04  energy without entropy=  -0.179952819656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.8514: real time      0.8577
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2076: real time      1.2163

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.2530604E-04  (-0.4987638E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1564730 magnetization 

  free energy =  -0.179952822638E+04  energy without entropy=  -0.179952822182E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5828: real time      0.5860
    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  =     -1799.52822638 eV

  energy  without entropy=    -1799.52822182  energy(sigma->0) =    -1799.52822410
 
 d Force = 0.4710969E-01[-0.105E-01, 0.105E+00]  d Energy = 0.4734324E-01-0.234E-03
 d Force =-0.4320981E+00[-0.698E+00,-0.166E+00]  d Ewald  =-0.4320952E+00-0.287E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.622590    1.092269
  FORCE total and by dimension   18.918648    2.838023
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.528226  see above
  kinetic energy EKIN   =        11.219061
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.309165 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1890: real time      0.1997
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135938.77 KBytes
  max/ min on nodes  :       6988.80       4333.63

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.6090: real time      8.6845


--------------------------------------- Iteration    838(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7623: real time      2.7829
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8864: real time      2.9079

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.5646236E-01  (-0.2310102E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1521082 magnetization 

  free energy =  -0.179958466343E+04  energy without entropy=  -0.179958466063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0875: real time      0.0918
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      1.0272: real time      1.0345
    ORTHCH:  cpu time      0.0575: real time      0.0578
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4637: real time      1.4775

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1575844E-02  (-0.1677836E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1526516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6216
  0.6216

  free energy =  -0.179958623928E+04  energy without entropy=  -0.179958623647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      1.2137: real time      1.2228
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6221: real time      1.6340

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.3942850E-03  (-0.3976690E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1527997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6976
  0.6976  0.6976

  free energy =  -0.179958663356E+04  energy without entropy=  -0.179958663075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      0.8657: real time      0.8721
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2252: real time      1.2340

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.2332195E-04  (-0.5000012E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1527997 magnetization 

  free energy =  -0.179958665688E+04  energy without entropy=  -0.179958665406E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0522
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5853: real time      0.5888
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.58665688 eV

  energy  without entropy=    -1799.58665406  energy(sigma->0) =    -1799.58665547
 
 d Force = 0.5820233E-01[ 0.416E-03, 0.116E+00]  d Energy = 0.5843050E-01-0.228E-03
 d Force =-0.4753102E+00[-0.744E+00,-0.207E+00]  d Ewald  =-0.4753223E+00 0.121E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: 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     3.719354    1.088764
  FORCE total and by dimension   18.857954    2.904361
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.586657  see above
  kinetic energy EKIN   =        11.277144
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.309513 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1920: real time      0.2050
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135949.52 KBytes
  max/ min on nodes  :       6990.52       4333.51

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.5437: real time      8.6269


--------------------------------------- Iteration    839(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7959: real time      2.8161
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.9211: real time      2.9422

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6573280E-01  (-0.2433772E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1485654 magnetization 

  free energy =  -0.179965236636E+04  energy without entropy=  -0.179965236473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2287: real time      0.2301
  RMM-DIIS:  cpu time      1.0872: real time      1.0942
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4956: real time      1.5051

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1730908E-02  (-0.1857677E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1487060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6330
  0.6330

  free energy =  -0.179965409727E+04  energy without entropy=  -0.179965409569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2269: real time      0.2287
  RMM-DIIS:  cpu time      1.2107: real time      1.2317
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6179: real time      1.6419

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4654925E-03  (-0.4687541E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1486089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7044
  0.7044  0.7044

  free energy =  -0.179965456276E+04  energy without entropy=  -0.179965456116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      0.8689: real time      0.8748
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2244: real time      1.2327

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2127549E-04  (-0.5256620E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1486089 magnetization 

  free energy =  -0.179965458404E+04  energy without entropy=  -0.179965458242E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5810: real time      0.5843
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.65458404 eV

  energy  without entropy=    -1799.65458242  energy(sigma->0) =    -1799.65458323
 
 d Force = 0.6765419E-01[ 0.937E-02, 0.126E+00]  d Energy = 0.6792715E-01-0.273E-03
 d Force =-0.5166659E+00[-0.788E+00,-0.245E+00]  d Ewald  =-0.5166861E+00 0.202E-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     3.762949    1.084579
  FORCE total and by dimension   18.785466    2.931733
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.654584  see above
  kinetic energy EKIN   =        11.344625
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.309960 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1880: real time      0.2367
    FEWALD:  cpu time      0.0150: real time      0.0150

 real space projection operators:
  total allocation   :     135941.58 KBytes
  max/ min on nodes  :       6992.28       4329.86

    ORTHCH:  cpu time      0.2504: real time      0.2522
     LOOP+:  cpu time      8.6319: real time      8.7528


--------------------------------------- Iteration    840(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7863: real time      2.8069
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9092: real time      2.9309

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.7244562E-01  (-0.2866575E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1437045 magnetization 

  free energy =  -0.179972700838E+04  energy without entropy=  -0.179972700751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0888
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2295: real time      0.2312
  RMM-DIIS:  cpu time      1.0217: real time      1.0316
    ORTHCH:  cpu time      0.0762: real time      0.0766
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0602: real time      0.0605
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4885: real time      1.5023

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1910133E-02  (-0.2035336E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1445336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6479
  0.6479

  free energy =  -0.179972891852E+04  energy without entropy=  -0.179972891764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.3021: real time      0.3039
  RMM-DIIS:  cpu time      1.2210: real time      1.2310
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7038: real time      1.7169

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5160466E-03  (-0.5141546E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1447838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7227
  0.7227  0.7227

  free energy =  -0.179972943456E+04  energy without entropy=  -0.179972943368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2294: real time      0.2310
  RMM-DIIS:  cpu time      0.8808: real time      0.8880
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2388: real time      1.2486

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.3271978E-04  (-0.6158844E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1447838 magnetization 

  free energy =  -0.179972946728E+04  energy without entropy=  -0.179972946639E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5822: real time      0.5860
    FORCOR:  cpu time      0.1015: real time      0.1020
    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  =     -1799.72946728 eV

  energy  without entropy=    -1799.72946639  energy(sigma->0) =    -1799.72946684
 
 d Force = 0.7463169E-01[ 0.158E-01, 0.134E+00]  d Energy = 0.7488325E-01-0.252E-03
 d Force =-0.5560920E+00[-0.831E+00,-0.282E+00]  d Ewald  =-0.5561044E+00 0.125E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0782


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.740733    1.079341
  FORCE total and by dimension   18.694730    2.902696
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.729467  see above
  kinetic energy EKIN   =        11.419029
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.45 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.310438 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   289.801
 mean temperature <T/S>/<1/S>  :   289.801

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1940: real time      0.2206
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135944.57 KBytes
  max/ min on nodes  :       6995.33       4329.47

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.6871: real time      8.7841


--------------------------------------- Iteration    841(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7181: real time      2.7392
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0026: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.8430: real time      2.8651

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.7631675E-01  (-0.3351158E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1404760 magnetization 

  free energy =  -0.179980575131E+04  energy without entropy=  -0.179980575084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.0272: real time      1.0350
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4399: real time      1.4505

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1823862E-02  (-0.1950989E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1408157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636

  free energy =  -0.179980757518E+04  energy without entropy=  -0.179980757471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0996: real time      0.1034
    SETDIJ:  cpu time      0.0343: real time      0.0345
    EDDIAG:  cpu time      0.2424: real time      0.2465
  RMM-DIIS:  cpu time      1.2175: real time      1.2265
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7051: real time      1.7227

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4662355E-03  (-0.4630125E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1406665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7021
  0.7021  0.7021

  free energy =  -0.179980804141E+04  energy without entropy=  -0.179980804094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      0.8662: real time      0.8727
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2242: real time      1.2331

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.2757588E-04  (-0.5539389E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.1406665 magnetization 

  free energy =  -0.179980806899E+04  energy without entropy=  -0.179980806851E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5828: real time      0.5861
    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  =     -1799.80806899 eV

  energy  without entropy=    -1799.80806851  energy(sigma->0) =    -1799.80806875
 
 d Force = 0.7828607E-01[ 0.185E-01, 0.138E+00]  d Energy = 0.7860171E-01-0.316E-03
 d Force =-0.5936407E+00[-0.871E+00,-0.316E+00]  d Ewald  =-0.5936550E+00 0.143E-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     3.665983    1.073316
  FORCE total and by dimension   18.590380    2.936473
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.808069  see above
  kinetic energy EKIN   =        11.497042
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.311027 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1894: real time      0.2000
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135950.00 KBytes
  max/ min on nodes  :       6994.50       4329.74

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.5524: real time      8.6325


--------------------------------------- Iteration    842(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7151: real time      2.7357
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8390: real time      2.8606

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.7575008E-01  (-0.3352992E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1361314 magnetization 

  free energy =  -0.179988379150E+04  energy without entropy=  -0.179988379124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.0266: real time      1.0340
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4386: real time      1.4489

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1894111E-02  (-0.1992865E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1369208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6489
  0.6489

  free energy =  -0.179988568561E+04  energy without entropy=  -0.179988568535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.2923: real time      1.3018
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7012: real time      1.7149

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4941208E-03  (-0.4898567E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1370686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6854
  0.6854  0.6854

  free energy =  -0.179988617973E+04  energy without entropy=  -0.179988617947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2335
  RMM-DIIS:  cpu time      0.8706: real time      0.8767
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2278: real time      1.2384

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.3488293E-04  (-0.5638415E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1370686 magnetization 

  free energy =  -0.179988621461E+04  energy without entropy=  -0.179988621435E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0522
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6232: real time      0.6266
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.88621461 eV

  energy  without entropy=    -1799.88621435  energy(sigma->0) =    -1799.88621448
 
 d Force = 0.7785408E-01[ 0.171E-01, 0.139E+00]  d Energy = 0.7814562E-01-0.292E-03
 d Force =-0.6291540E+00[-0.910E+00,-0.348E+00]  d Ewald  =-0.6291723E+00 0.183E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.537995    1.066854
  FORCE total and by dimension   18.478456    3.063809
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.886215  see above
  kinetic energy EKIN   =        11.574603
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.311612 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1886: real time      0.1990
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135966.64 KBytes
  max/ min on nodes  :       6995.90       4330.74

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      8.5870: real time      8.6638


--------------------------------------- Iteration    843(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7020: real time      2.7225
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8249: real time      2.8463

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.7086368E-01  (-0.2947767E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1331913 magnetization 

  free energy =  -0.179995704341E+04  energy without entropy=  -0.179995704326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      1.0300: real time      1.0373
    ORTHCH:  cpu time      0.0557: real time      0.0560
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4408: real time      1.4510

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1950305E-02  (-0.2062472E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1334811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6431
  0.6431

  free energy =  -0.179995899371E+04  energy without entropy=  -0.179995899356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2291: real time      0.2308
  RMM-DIIS:  cpu time      1.2588: real time      1.2706
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0512: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6699: real time      1.6847

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5231801E-03  (-0.5172111E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1333914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6865
  0.6865  0.6865

  free energy =  -0.179995951689E+04  energy without entropy=  -0.179995951674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      0.9231: real time      0.9300
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2800: real time      1.2893

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.3461771E-04  (-0.5986251E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1333914 magnetization 

  free energy =  -0.179995955151E+04  energy without entropy=  -0.179995955136E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0498
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5832: real time      0.5868
    FORCOR:  cpu time      0.1010: 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  =     -1799.95955151 eV

  energy  without entropy=    -1799.95955136  energy(sigma->0) =    -1799.95955143
 
 d Force = 0.7304100E-01[ 0.112E-01, 0.135E+00]  d Energy = 0.7333690E-01-0.296E-03
 d Force =-0.6623327E+00[-0.946E+00,-0.379E+00]  d Ewald  =-0.6623462E+00 0.135E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: 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     3.465896    1.060276
  FORCE total and by dimension   18.364524    3.115269
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.959552  see above
  kinetic energy EKIN   =        11.647348
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.36 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.312204 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.2164: real time      0.2641
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135981.50 KBytes
  max/ min on nodes  :       6996.65       4327.52

    ORTHCH:  cpu time      0.2552: real time      0.2565
     LOOP+:  cpu time      8.6136: real time      8.7377


--------------------------------------- Iteration    844(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0668: real time      0.0674
    SETDIJ:  cpu time      0.0102: real time      0.0113
     EDDAV:  cpu time      2.7062: real time      2.7266
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8359: real time      2.8582

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.6155281E-01  (-0.3107987E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1293061 magnetization 

  free energy =  -0.180002106971E+04  energy without entropy=  -0.180002106961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2302: real time      0.2320
  RMM-DIIS:  cpu time      1.0841: real time      1.0918
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4931: real time      1.5037

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1920251E-02  (-0.2021985E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1301440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6305
  0.6305

  free energy =  -0.180002298996E+04  energy without entropy=  -0.180002298986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2261: real time      0.2276
  RMM-DIIS:  cpu time      1.2344: real time      1.2457
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6396: real time      1.6536

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5244317E-03  (-0.5205571E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1304425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7054
  0.7054  0.7054

  free energy =  -0.180002351439E+04  energy without entropy=  -0.180002351429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2272: real time      0.2288
  RMM-DIIS:  cpu time      0.8719: real time      0.8785
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2266: real time      1.2356

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.3569634E-04  (-0.6037297E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1304425 magnetization 

  free energy =  -0.180002355008E+04  energy without entropy=  -0.180002354999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5824: real time      0.5858
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.02355008 eV

  energy  without entropy=    -1800.02354999  energy(sigma->0) =    -1800.02355004
 
 d Force = 0.6367031E-01[ 0.701E-03, 0.127E+00]  d Energy = 0.6399858E-01-0.328E-03
 d Force =-0.6919475E+00[-0.978E+00,-0.406E+00]  d Ewald  =-0.6919684E+00 0.209E-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     3.420879    1.054261
  FORCE total and by dimension   18.260342    3.089327
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.023550  see above
  kinetic energy EKIN   =        11.710751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.312799 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1982: real time      0.2481
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135976.91 KBytes
  max/ min on nodes  :       6995.62       4322.54

    ORTHCH:  cpu time      0.2416: real time      0.2431
     LOOP+:  cpu time      8.5624: real time      8.6773


--------------------------------------- Iteration    845(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0856: real time      0.0862
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7347: real time      2.7558
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8849: real time      2.9069

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.4815495E-01  (-0.3440686E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1270705 magnetization 

  free energy =  -0.180007166934E+04  energy without entropy=  -0.180007166926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0916: real time      0.0962
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2266: real time      0.2281
  RMM-DIIS:  cpu time      1.0263: real time      1.0340
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4659: real time      1.4804

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1900324E-02  (-0.2015339E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1274878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6426
  0.6426

  free energy =  -0.180007356966E+04  energy without entropy=  -0.180007356959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2292: real time      0.2310
  RMM-DIIS:  cpu time      1.2168: real time      1.2261
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6291: real time      1.6416

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4954663E-03  (-0.4931025E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1275456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  0.7077  0.7077

  free energy =  -0.180007406513E+04  energy without entropy=  -0.180007406505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      0.8764: real time      0.8831
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2323: real time      1.2415

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.2983124E-04  (-0.5765176E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.1275456 magnetization 

  free energy =  -0.180007409496E+04  energy without entropy=  -0.180007409489E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5844: real time      0.5878
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.07409496 eV

  energy  without entropy=    -1800.07409489  energy(sigma->0) =    -1800.07409492
 
 d Force = 0.5025231E-01[-0.135E-01, 0.114E+00]  d Energy = 0.5054487E-01-0.293E-03
 d Force =-0.7162087E+00[-0.100E+01,-0.429E+00]  d Ewald  =-0.7162327E+00 0.240E-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     3.296143    1.049572
  FORCE total and by dimension   18.179127    2.985986
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.074095  see above
  kinetic energy EKIN   =        11.760791
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.313304 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.995
    WAVPRE:  cpu time      0.1916: real time      0.2014
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135965.74 KBytes
  max/ min on nodes  :       6993.17       4320.22

    ORTHCH:  cpu time      0.2239: real time      0.2253
     LOOP+:  cpu time      8.5575: real time      8.6532


--------------------------------------- Iteration    846(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0596
    SETDIJ:  cpu time      0.0198: real time      0.0198
     EDDAV:  cpu time      2.9357: real time      2.9564
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0670: real time      3.0887

 eigenvalue-minimisations  :  2820
 total energy-change (2. order) :-0.3162080E-01  (-0.2464116E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1246106 magnetization 

  free energy =  -0.180010568592E+04  energy without entropy=  -0.180010568586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0780
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2337: real time      0.2352
  RMM-DIIS:  cpu time      1.0325: real time      1.0399
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4645: real time      1.4746

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1806026E-02  (-0.1899546E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1251827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6109
  0.6109

  free energy =  -0.180010749195E+04  energy without entropy=  -0.180010749188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2360: real time      0.2376
  RMM-DIIS:  cpu time      1.2274: real time      1.2373
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6424: real time      1.6552

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4952049E-03  (-0.4951588E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1253809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6720
  0.6720  0.6720

  free energy =  -0.180010798715E+04  energy without entropy=  -0.180010798709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2351: real time      0.2366
  RMM-DIIS:  cpu time      0.8721: real time      0.8782
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2348: real time      1.2432

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.3279136E-04  (-0.5437474E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1253809 magnetization 

  free energy =  -0.180010801995E+04  energy without entropy=  -0.180010801988E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0424: real time      0.0426
    FORNL :  cpu time      0.6201: real time      0.6268
    FORCOR:  cpu time      0.1012: 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  =     -1800.10801995 eV

  energy  without entropy=    -1800.10801988  energy(sigma->0) =    -1800.10801991
 
 d Force = 0.3361416E-01[-0.309E-01, 0.981E-01]  d Energy = 0.3392499E-01-0.311E-03
 d Force =-0.7327302E+00[-0.102E+01,-0.444E+00]  d Ewald  =-0.7327670E+00 0.368E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0895


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.096972    1.046280
  FORCE total and by dimension   18.122106    2.811043
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.108020  see above
  kinetic energy EKIN   =        11.794266
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.16 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.313754 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1835: real time      0.2181
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135955.03 KBytes
  max/ min on nodes  :       6992.37       4315.97

    ORTHCH:  cpu time      0.2643: real time      0.2658
     LOOP+:  cpu time      8.8254: real time      8.9396


--------------------------------------- Iteration    847(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0640: real time      0.0652
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.9280: real time      2.9500
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      3.0579: real time      3.0814

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1291160E-01  (-0.3073718E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1235024 magnetization 

  free energy =  -0.180012089875E+04  energy without entropy=  -0.180012089868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0816: real time      0.0832
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2652: real time      0.2668
  RMM-DIIS:  cpu time      1.0267: real time      1.0343
    ORTHCH:  cpu time      0.0557: real time      0.0583
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4938: real time      1.5075

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1846357E-02  (-0.1961579E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1236339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6356
  0.6356

  free energy =  -0.180012274511E+04  energy without entropy=  -0.180012274504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2282: real time      0.2298
  RMM-DIIS:  cpu time      1.2188: real time      1.2278
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6279: real time      1.6396

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4960317E-03  (-0.4949356E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1235273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6951
  0.6951  0.6951

  free energy =  -0.180012324114E+04  energy without entropy=  -0.180012324107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      0.8786: real time      0.8851
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2360: real time      1.2450

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2837609E-04  (-0.5534328E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1235273 magnetization 

  free energy =  -0.180012326952E+04  energy without entropy=  -0.180012326944E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5828: real time      0.5866
    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  =     -1800.12326952 eV

  energy  without entropy=    -1800.12326944  energy(sigma->0) =    -1800.12326948
 
 d Force = 0.1488978E-01[-0.498E-01, 0.796E-01]  d Energy = 0.1524957E-01-0.360E-03
 d Force =-0.7390349E+00[-0.103E+01,-0.451E+00]  d Ewald  =-0.7390771E+00 0.422E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.839805    1.044671
  FORCE total and by dimension   18.094227    2.573170
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.123270  see above
  kinetic energy EKIN   =        11.809104
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.314165 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1855: real time      0.2271
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135945.77 KBytes
  max/ min on nodes  :       6991.75       4313.44

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.7515: real time      8.8641


--------------------------------------- Iteration    848(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0611
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.4157: real time      3.4415
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.5395: real time      3.5668

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6252158E-02  (-0.3197557E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1223473 magnetization 

  free energy =  -0.180011698898E+04  energy without entropy=  -0.180011698888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2536: real time      0.2554
  RMM-DIIS:  cpu time      1.0241: real time      1.0327
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4583: real time      1.4699

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1723932E-02  (-0.1825579E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1225622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6263
  0.6263

  free energy =  -0.180011871291E+04  energy without entropy=  -0.180011871281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.2098: real time      1.2204
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6184: real time      1.6318

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4349394E-03  (-0.4334472E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1225115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7096
  0.7096  0.7096

  free energy =  -0.180011914785E+04  energy without entropy=  -0.180011914775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2281: real time      0.2299
  RMM-DIIS:  cpu time      0.8647: real time      0.8713
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2217: real time      1.2310

 eigenvalue-minimisations  :  1223
 total energy-change (2. order) :-0.3015339E-04  (-0.5289985E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.1225115 magnetization 

  free energy =  -0.180011917801E+04  energy without entropy=  -0.180011917791E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5818: real time      0.5856
    FORCOR:  cpu time      0.1014: real time      0.1019
    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  =     -1800.11917801 eV

  energy  without entropy=    -1800.11917791  energy(sigma->0) =    -1800.11917796
 
 d Force =-0.4356741E-02[-0.690E-01, 0.602E-01]  d Energy =-0.4091510E-02-0.265E-03
 d Force =-0.7322777E+00[-0.102E+01,-0.446E+00]  d Ewald  =-0.7323291E+00 0.513E-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     2.983687    1.044960
  FORCE total and by dimension   18.099245    2.531169
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.119178  see above
  kinetic energy EKIN   =        11.804786
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.44 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.314392 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1844: real time      1.7372
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135944.45 KBytes
  max/ min on nodes  :       6992.07       4313.17

    ORTHCH:  cpu time      0.2245: real time      0.2260
     LOOP+:  cpu time      9.1736: real time     10.7990


--------------------------------------- Iteration    849(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
     EDDAV:  cpu time      2.7637: real time      2.7842
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8893: real time      2.9106

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2478621E-01  (-0.2655533E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1221489 magnetization 

  free energy =  -0.180009436165E+04  energy without entropy=  -0.180009436148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0614
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0614: real time      1.0686
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0532: real time      0.0534
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4749: real time      1.4854

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1746115E-02  (-0.1854004E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1220341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6293
  0.6293

  free energy =  -0.180009610776E+04  energy without entropy=  -0.180009610760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2478: real time      0.2494
  RMM-DIIS:  cpu time      1.2253: real time      1.2342
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6559: real time      1.6675

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4607816E-03  (-0.4600934E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1218648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6946
  0.6946  0.6946

  free energy =  -0.180009656854E+04  energy without entropy=  -0.180009656838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      0.8499: real time      0.8557
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2072: real time      1.2155

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.2679338E-04  (-0.5109942E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1218648 magnetization 

  free energy =  -0.180009659534E+04  energy without entropy=  -0.180009659517E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0516
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5821: real time      0.5853
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.09659534 eV

  energy  without entropy=    -1800.09659517  energy(sigma->0) =    -1800.09659525
 
 d Force =-0.2284125E-01[-0.871E-01, 0.414E-01]  d Energy =-0.2258267E-01-0.259E-03
 d Force =-0.7104249E+00[-0.994E+00,-0.427E+00]  d Ewald  =-0.7104853E+00 0.604E-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     3.123816    1.046727
  FORCE total and by dimension   18.129850    2.520682
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.096595  see above
  kinetic energy EKIN   =        11.782063
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.85 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.314532 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1893: real time      0.2006
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135947.02 KBytes
  max/ min on nodes  :       6993.16       4313.10

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.5687: real time      8.6419


--------------------------------------- Iteration    850(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7829: real time      2.8048
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.9063: real time      2.9289

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4132439E-01  (-0.3365247E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1222809 magnetization 

  free energy =  -0.180005524415E+04  energy without entropy=  -0.180005524383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0609: real time      0.0614
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2678: real time      0.2693
  RMM-DIIS:  cpu time      1.0285: real time      1.0358
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4779: real time      1.4879

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1952998E-02  (-0.2043684E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1220216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6361
  0.6361

  free energy =  -0.180005719715E+04  energy without entropy=  -0.180005719682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.3285: real time      1.3392
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.7379: real time      1.7511

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4812672E-03  (-0.4763391E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1217576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7162
  0.7162  0.7162

  free energy =  -0.180005767842E+04  energy without entropy=  -0.180005767809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2277: real time      0.2291
  RMM-DIIS:  cpu time      0.8566: real time      0.8627
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2122: real time      1.2206

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3555399E-04  (-0.5603782E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1217576 magnetization 

  free energy =  -0.180005771397E+04  energy without entropy=  -0.180005771365E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5839: real time      0.5874
    FORCOR:  cpu time      0.1005: real time      0.1010
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.05771397 eV

  energy  without entropy=    -1800.05771365  energy(sigma->0) =    -1800.05771381
 
 d Force =-0.3914859E-01[-0.103E+00, 0.242E-01]  d Energy =-0.3888136E-01-0.267E-03
 d Force =-0.6720018E+00[-0.952E+00,-0.392E+00]  d Ewald  =-0.6720596E+00 0.579E-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     3.211053    1.049844
  FORCE total and by dimension   18.183838    2.492080
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.057714  see above
  kinetic energy EKIN   =        11.743101
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.314613 eV

  maximum distance moved by ions :      0.14E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   303.045
 mean temperature <T/S>/<1/S>  :   303.045

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1905: real time      0.2797
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135945.57 KBytes
  max/ min on nodes  :       6990.70       4309.33

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.6760: real time      8.8498


--------------------------------------- Iteration    851(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0848: real time      0.0854
    SETDIJ:  cpu time      0.0198: real time      0.0199
     EDDAV:  cpu time      2.7547: real time      2.7762
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9128: real time      2.9352

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.5424140E-01  (-0.3047365E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1226145 magnetization 

  free energy =  -0.180000343702E+04  energy without entropy=  -0.180000343632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2302: real time      0.2320
  RMM-DIIS:  cpu time      1.0284: real time      1.0362
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4402: real time      1.4509

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1920703E-02  (-0.2005898E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1223078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6356
  0.6356

  free energy =  -0.180000535772E+04  energy without entropy=  -0.180000535701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.2402: real time      1.2519
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6512: real time      1.6656

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5134415E-03  (-0.5094660E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1221176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6775
  0.6775  0.6775

  free energy =  -0.180000587116E+04  energy without entropy=  -0.180000587045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2306
  RMM-DIIS:  cpu time      0.8696: real time      0.8761
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2266: real time      1.2358

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.3603880E-04  (-0.5507352E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.1221176 magnetization 

  free energy =  -0.180000590720E+04  energy without entropy=  -0.180000590650E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5822: real time      0.5856
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.00590720 eV

  energy  without entropy=    -1800.00590650  energy(sigma->0) =    -1800.00590685
 
 d Force =-0.5209902E-01[-0.114E+00, 0.103E-01]  d Energy =-0.5180677E-01-0.292E-03
 d Force =-0.6173189E+00[-0.893E+00,-0.341E+00]  d Ewald  =-0.6173782E+00 0.593E-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     3.242225    1.053742
  FORCE total and by dimension   18.251339    2.450126
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.005907  see above
  kinetic energy EKIN   =        11.691230
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.314678 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.002
    WAVPRE:  cpu time      0.1859: real time      0.2484
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135947.66 KBytes
  max/ min on nodes  :       6990.38       4309.80

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.5645: real time      8.6938


--------------------------------------- Iteration    852(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7116: real time      2.7320
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8352: real time      2.8564

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.6347783E-01  (-0.4823435E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1236026 magnetization 

  free energy =  -0.179994239333E+04  energy without entropy=  -0.179994239166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0873: real time      0.0878
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2337: real time      0.2354
  RMM-DIIS:  cpu time      1.0236: real time      1.0308
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4663: real time      1.4763

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2179653E-02  (-0.2258271E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1231443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6396
  0.6396

  free energy =  -0.179994457299E+04  energy without entropy=  -0.179994457128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      1.2605: real time      1.2695
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6724: real time      1.6841

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5336931E-03  (-0.5225264E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1227771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6728
  0.6728  0.6728

  free energy =  -0.179994510668E+04  energy without entropy=  -0.179994510499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2339: real time      0.2355
  RMM-DIIS:  cpu time      0.8802: real time      0.8865
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2410: real time      1.2497

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.4773911E-04  (-0.6373213E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1227771 magnetization 

  free energy =  -0.179994515442E+04  energy without entropy=  -0.179994515274E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5969: real time      0.6003
    FORCOR:  cpu time      0.1175: real time      0.1179
    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  =     -1799.94515442 eV

  energy  without entropy=    -1799.94515274  energy(sigma->0) =    -1799.94515358
 
 d Force =-0.6104115E-01[-0.122E+00, 0.145E-03]  d Energy =-0.6075278E-01-0.288E-03
 d Force =-0.5477685E+00[-0.820E+00,-0.275E+00]  d Ewald  =-0.5478309E+00 0.624E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0771: real time      0.0779


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.212804    1.057717
  FORCE total and by dimension   18.320204    2.658603
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.945154  see above
  kinetic energy EKIN   =        11.630433
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.314721 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1987: real time      0.2118
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135949.09 KBytes
  max/ min on nodes  :       6988.79       4307.77

    ORTHCH:  cpu time      0.2227: real time      0.2239
     LOOP+:  cpu time      8.5965: real time      8.6725


--------------------------------------- Iteration    853(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.6913: real time      2.7110
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8140: real time      2.8345

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6816844E-01  (-0.2670692E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1243512 magnetization 

  free energy =  -0.179987693824E+04  energy without entropy=  -0.179987693402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2292: real time      0.2309
  RMM-DIIS:  cpu time      1.0597: real time      1.0674
    ORTHCH:  cpu time      0.0644: real time      0.0649
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4771: real time      1.4880

 eigenvalue-minimisations  :  1523
 total energy-change (2. order) :-0.2157538E-02  (-0.2237988E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1240166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5853
  0.5853

  free energy =  -0.179987909578E+04  energy without entropy=  -0.179987909155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      1.2651: real time      1.2867
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6757: real time      1.7003

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.6043685E-03  (-0.5989847E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1238401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6244
  0.6244  0.6244

  free energy =  -0.179987970015E+04  energy without entropy=  -0.179987969594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      0.8936: real time      0.8997
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2516: real time      1.2601

 eigenvalue-minimisations  :  1240
 total energy-change (2. order) :-0.4490551E-04  (-0.6097872E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1238401 magnetization 

  free energy =  -0.179987974506E+04  energy without entropy=  -0.179987974085E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5810: real time      0.5843
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0500: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.87974506 eV

  energy  without entropy=    -1799.87974085  energy(sigma->0) =    -1799.87974295
 
 d Force =-0.6566979E-01[-0.126E+00,-0.565E-02]  d Energy =-0.6540936E-01-0.260E-03
 d Force =-0.4666985E+00[-0.736E+00,-0.197E+00]  d Ewald  =-0.4667516E+00 0.531E-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     3.127500    1.061245
  FORCE total and by dimension   18.381296    2.837152
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.879745  see above
  kinetic energy EKIN   =        11.564994
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.23 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.314751 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1896: real time      0.2009
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135957.15 KBytes
  max/ min on nodes  :       6991.83       4306.24

    ORTHCH:  cpu time      0.2228: real time      0.2242
     LOOP+:  cpu time      8.5563: real time      8.6429


--------------------------------------- Iteration    854(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7660: real time      2.7853
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8891: real time      2.9093

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.6856125E-01  (-0.3245405E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1258415 magnetization 

  free energy =  -0.179981113890E+04  energy without entropy=  -0.179981112802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0875
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.0262: real time      1.0333
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4647: real time      1.4744

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1987953E-02  (-0.2101174E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1253167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6254
  0.6254

  free energy =  -0.179981312685E+04  energy without entropy=  -0.179981311580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.2188: real time      1.2295
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6273: real time      1.6407

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5524000E-03  (-0.5464236E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1249164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7300
  0.7300  0.7300

  free energy =  -0.179981367925E+04  energy without entropy=  -0.179981366831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2467: real time      0.2483
  RMM-DIIS:  cpu time      0.8753: real time      0.8817
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2499: real time      1.2587

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.3551250E-04  (-0.6057713E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1249164 magnetization 

  free energy =  -0.179981371477E+04  energy without entropy=  -0.179981370391E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0518
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5751: real time      0.5895
    FORCOR:  cpu time      0.1007: real time      0.1012
    FORHAR:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.81371477 eV

  energy  without entropy=    -1799.81370391  energy(sigma->0) =    -1799.81370934
 
 d Force =-0.6631693E-01[-0.125E+00,-0.727E-02]  d Energy =-0.6603029E-01-0.287E-03
 d Force =-0.3786180E+00[-0.645E+00,-0.112E+00]  d Ewald  =-0.3786565E+00 0.384E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.038595    1.063663
  FORCE total and by dimension   18.423183    2.960094
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.813715  see above
  kinetic energy EKIN   =        11.498870
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.314845 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1888: real time      0.2014
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135961.27 KBytes
  max/ min on nodes  :       6991.91       4306.20

    ORTHCH:  cpu time      0.2261: real time      0.2274
     LOOP+:  cpu time      8.5666: real time      8.6534


--------------------------------------- Iteration    855(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8711: real time      2.8916
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9955: real time      3.0169

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6549051E-01  (-0.3054978E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1268292 magnetization 

  free energy =  -0.179974818874E+04  energy without entropy=  -0.179974816069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2286: real time      0.2305
  RMM-DIIS:  cpu time      1.0256: real time      1.0328
    ORTHCH:  cpu time      0.0556: real time      0.0562
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4354: real time      1.4458

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1728063E-02  (-0.1828549E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1265560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6460
  0.6460

  free energy =  -0.179974991680E+04  energy without entropy=  -0.179974988862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.2223: real time      1.2307
    ORTHCH:  cpu time      0.0561: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6292: real time      1.6403

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4528193E-03  (-0.4479964E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1264124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7461
  0.7461  0.7461

  free energy =  -0.179975036962E+04  energy without entropy=  -0.179975034157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2284: real time      0.2301
  RMM-DIIS:  cpu time      0.8633: real time      0.8692
    ORTHCH:  cpu time      0.0562: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2193: real time      1.2279

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.3012395E-04  (-0.5219330E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.1264124 magnetization 

  free energy =  -0.179975039975E+04  energy without entropy=  -0.179975037178E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5811: real time      0.5843
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.75039975 eV

  energy  without entropy=    -1799.75037178  energy(sigma->0) =    -1799.75038577
 
 d Force =-0.6353573E-01[-0.122E+00,-0.540E-02]  d Energy =-0.6331502E-01-0.221E-03
 d Force =-0.2894936E+00[-0.555E+00,-0.238E-01]  d Ewald  =-0.2895173E+00 0.237E-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     3.107853    1.064909
  FORCE total and by dimension   18.444759    3.023454
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.750400  see above
  kinetic energy EKIN   =        11.435477
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.314923 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1893: real time      0.2018
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135956.64 KBytes
  max/ min on nodes  :       6989.89       4308.58

    ORTHCH:  cpu time      0.2247: real time      0.2259
     LOOP+:  cpu time      8.6182: real time      8.6925


--------------------------------------- Iteration    856(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8275: real time      2.8481
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9509: real time      2.9724

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5981775E-01  (-0.2152134E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1284791 magnetization 

  free energy =  -0.179969055188E+04  energy without entropy=  -0.179969048140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0615
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2533: real time      0.2549
  RMM-DIIS:  cpu time      1.0467: real time      1.0539
    ORTHCH:  cpu time      0.0558: real time      0.0562
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4819: real time      1.4926

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1455749E-02  (-0.1532056E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1280140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6593
  0.6593

  free energy =  -0.179969200763E+04  energy without entropy=  -0.179969193704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      1.2180: real time      1.2266
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6283: real time      1.6396

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.3826003E-03  (-0.3808420E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1277155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6823
  0.6823  0.6823

  free energy =  -0.179969239023E+04  energy without entropy=  -0.179969232017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2289: real time      0.2304
  RMM-DIIS:  cpu time      0.8330: real time      0.8389
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1900: real time      1.1982

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.2846817E-04  (-0.4447071E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.1277155 magnetization 

  free energy =  -0.179969241870E+04  energy without entropy=  -0.179969234886E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5803: real time      0.5839
    FORCOR:  cpu time      0.1027: real time      0.1031
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.69241870 eV

  energy  without entropy=    -1799.69234886  energy(sigma->0) =    -1799.69238378
 
 d Force =-0.5825192E-01[-0.116E+00,-0.563E-03]  d Energy =-0.5798105E-01-0.271E-03
 d Force =-0.2055502E+00[-0.471E+00, 0.601E-01]  d Ewald  =-0.2055584E+00 0.820E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: 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     3.184423    1.064723
  FORCE total and by dimension   18.441536    3.109776
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.692419  see above
  kinetic energy EKIN   =        11.377305
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.315113 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1847: real time      0.2172
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135949.36 KBytes
  max/ min on nodes  :       6989.35       4306.99

    ORTHCH:  cpu time      0.2221: real time      0.2234
     LOOP+:  cpu time      8.5847: real time      8.6865


--------------------------------------- Iteration    857(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.9119: real time      2.9345
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0368: real time      3.0604

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5352674E-01  (-0.2471314E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1296313 magnetization 

  free energy =  -0.179963886348E+04  energy without entropy=  -0.179963869691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2293: real time      0.2311
  RMM-DIIS:  cpu time      1.0506: real time      1.0586
    ORTHCH:  cpu time      0.0711: real time      0.0715
       DOS:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.0739: real time      0.0742
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5001: real time      1.5112

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1720842E-02  (-0.1788045E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1293962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6740
  0.6740

  free energy =  -0.179964058433E+04  energy without entropy=  -0.179964041897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      1.2280: real time      1.2371
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6385: real time      1.6504

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4676030E-03  (-0.4667600E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1291993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6635
  0.6635  0.6635

  free energy =  -0.179964105193E+04  energy without entropy=  -0.179964088768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2284: real time      0.2301
  RMM-DIIS:  cpu time      0.8468: real time      0.8531
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2029: real time      1.2119

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.3485756E-04  (-0.4933413E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1291993 magnetization 

  free energy =  -0.179964108679E+04  energy without entropy=  -0.179964092271E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6248: real time      0.6284
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.64108679 eV

  energy  without entropy=    -1799.64092271  energy(sigma->0) =    -1799.64100475
 
 d Force =-0.5159665E-01[-0.109E+00, 0.581E-02]  d Energy =-0.5133191E-01-0.265E-03
 d Force =-0.1332741E+00[-0.400E+00, 0.134E+00]  d Ewald  =-0.1332653E+00-0.878E-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     3.225808    1.063426
  FORCE total and by dimension   18.419075    3.142934
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.641087  see above
  kinetic energy EKIN   =        11.325730
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.315357 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1891: real time      0.2005
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135935.26 KBytes
  max/ min on nodes  :       6987.82       4306.63

    ORTHCH:  cpu time      0.2232: real time      0.2246
     LOOP+:  cpu time      8.7595: real time      8.8365


--------------------------------------- Iteration    858(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7145: real time      2.7359
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8378: real time      2.8601

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.4642335E-01  (-0.2928036E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1310339 magnetization 

  free energy =  -0.179959462858E+04  energy without entropy=  -0.179959426861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.0473: real time      1.0555
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4618: real time      1.4731

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1757201E-02  (-0.1832308E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1308126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6626
  0.6626

  free energy =  -0.179959638578E+04  energy without entropy=  -0.179959603100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2307: real time      0.2322
  RMM-DIIS:  cpu time      1.2211: real time      1.2305
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6316: real time      1.6437

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4643971E-03  (-0.4622889E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1305723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6614
  0.6614  0.6614

  free energy =  -0.179959685018E+04  energy without entropy=  -0.179959649880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      0.8473: real time      0.8536
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2057: real time      1.2143

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3406369E-04  (-0.5042382E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.1305723 magnetization 

  free energy =  -0.179959688424E+04  energy without entropy=  -0.179959653310E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5833: real time      0.5900
    FORCOR:  cpu time      0.1006: real time      0.1103
    FORHAR:  cpu time      0.0501: real time      0.0502
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.59688424 eV

  energy  without entropy=    -1799.59653310  energy(sigma->0) =    -1799.59670867
 
 d Force =-0.4446343E-01[-0.102E+00, 0.129E-01]  d Energy =-0.4420254E-01-0.261E-03
 d Force =-0.7810508E-01[-0.347E+00, 0.191E+00]  d Ewald  =-0.7808421E-01-0.209E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0775: 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     3.198483    1.061076
  FORCE total and by dimension   18.378382    3.104921
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.596884  see above
  kinetic energy EKIN   =        11.281234
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.315650 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1831: real time      0.2159
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135925.69 KBytes
  max/ min on nodes  :       6987.48       4305.98

    ORTHCH:  cpu time      0.2241: real time      0.2255
     LOOP+:  cpu time      8.4735: real time      8.5919


--------------------------------------- Iteration    859(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7599: real time      2.7808
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8846: real time      2.9063

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3935963E-01  (-0.2346350E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1324198 magnetization 

  free energy =  -0.179955749055E+04  energy without entropy=  -0.179955680330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0952: real time      0.0957
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      1.0257: real time      1.0342
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4693: real time      1.4807

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1534054E-02  (-0.1609517E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1321661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6114
  0.6114

  free energy =  -0.179955902461E+04  energy without entropy=  -0.179955835204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2919: real time      0.2937
  RMM-DIIS:  cpu time      1.2454: real time      1.2548
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7169: real time      1.7295

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4023613E-03  (-0.4042809E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1320785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6372
  0.6372  0.6372

  free energy =  -0.179955942697E+04  energy without entropy=  -0.179955875775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2277: real time      0.2294
  RMM-DIIS:  cpu time      0.8486: real time      0.8544
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2048: real time      1.2132

 eigenvalue-minimisations  :  1175
 total energy-change (2. order) :-0.2440332E-04  (-0.4392191E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1320785 magnetization 

  free energy =  -0.179955945137E+04  energy without entropy=  -0.179955878208E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0512
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5904: real time      0.5936
    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  =     -1799.55945137 eV

  energy  without entropy=    -1799.55878208  energy(sigma->0) =    -1799.55911672
 
 d Force =-0.3770096E-01[-0.952E-01, 0.198E-01]  d Energy =-0.3743287E-01-0.268E-03
 d Force =-0.4440768E-01[-0.317E+00, 0.228E+00]  d Ewald  =-0.4438329E-01-0.244E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.105682    1.058182
  FORCE total and by dimension   18.328251    2.998511
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.559451  see above
  kinetic energy EKIN   =        11.243464
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.315988 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1888: real time      0.2009
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135918.91 KBytes
  max/ min on nodes  :       6988.62       4305.45

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.6226: real time      8.6991


--------------------------------------- Iteration    860(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7693: real time      2.7901
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8937: real time      2.9152

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.3359567E-01  (-0.2310671E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1334837 magnetization 

  free energy =  -0.179952583130E+04  energy without entropy=  -0.179952468294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0598: real time      1.0686
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4706: real time      1.4820

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1477486E-02  (-0.1590202E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1334286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6184
  0.6184

  free energy =  -0.179952730878E+04  energy without entropy=  -0.179952616888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2870: real time      0.2897
  RMM-DIIS:  cpu time      1.2260: real time      1.2347
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6931: real time      1.7055

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3788175E-03  (-0.3827808E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1334400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7279
  0.7279  0.7279

  free energy =  -0.179952768760E+04  energy without entropy=  -0.179952655664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0997: real time      0.1003
    SETDIJ:  cpu time      0.0166: real time      0.0166
    EDDIAG:  cpu time      0.2368: real time      0.2383
  RMM-DIIS:  cpu time      0.8385: real time      0.8446
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2485: real time      1.2571

 eigenvalue-minimisations  :  1186
 total energy-change (2. order) :-0.1498603E-04  (-0.4530194E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1334400 magnetization 

  free energy =  -0.179952770259E+04  energy without entropy=  -0.179952657361E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5808: real time      0.5894
    FORCOR:  cpu time      0.1135: real time      0.1139
    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  =     -1799.52770259 eV

  energy  without entropy=    -1799.52657361  energy(sigma->0) =    -1799.52713810
 
 d Force =-0.3198765E-01[-0.899E-01, 0.259E-01]  d Energy =-0.3174878E-01-0.239E-03
 d Force =-0.3463515E-01[-0.310E+00, 0.241E+00]  d Ewald  =-0.3461852E-01-0.166E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0947: real time      0.1102


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.955849    1.055096
  FORCE total and by dimension   18.274794    2.831405
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0101: real time      0.0101

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.527703  see above
  kinetic energy EKIN   =        11.211384
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.316318 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   295.636
 mean temperature <T/S>/<1/S>  :   295.636

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.2087: real time      0.2485
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135922.79 KBytes
  max/ min on nodes  :       6989.32       4307.24

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.7044: real time      8.8285


--------------------------------------- Iteration    861(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7183: real time      2.7388
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8425: real time      2.8640

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2922398E-01  (-0.2231826E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1347148 magnetization 

  free energy =  -0.179949846362E+04  energy without entropy=  -0.179949675478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0982: real time      0.0987
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2297: real time      0.2314
  RMM-DIIS:  cpu time      1.0235: real time      1.0309
    ORTHCH:  cpu time      0.0568: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4726: real time      1.4833

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1467415E-02  (-0.1617218E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1347972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6529
  0.6529

  free energy =  -0.179949993104E+04  energy without entropy=  -0.179949821883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.2266: real time      1.2362
    ORTHCH:  cpu time      0.0586: real time      0.0589
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6408: real time      1.6532

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4065132E-03  (-0.4114660E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1348514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  0.7871  0.7871

  free energy =  -0.179950033755E+04  energy without entropy=  -0.179949863608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2315: real time      0.2332
  RMM-DIIS:  cpu time      0.8597: real time      0.8661
    ORTHCH:  cpu time      0.0562: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2185: real time      1.2277

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.1288490E-04  (-0.4851232E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.1348514 magnetization 

  free energy =  -0.179950035044E+04  energy without entropy=  -0.179949864763E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0386: real time      0.0387
    FORNL :  cpu time      0.5825: real time      0.5859
    FORCOR:  cpu time      0.1012: real time      0.1017
    FORHAR:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.50035044 eV

  energy  without entropy=    -1799.49864763  energy(sigma->0) =    -1799.49949903
 
 d Force =-0.2762753E-01[-0.858E-01, 0.305E-01]  d Energy =-0.2735215E-01-0.275E-03
 d Force =-0.4966439E-01[-0.329E+00, 0.229E+00]  d Ewald  =-0.4964576E-01-0.186E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1095: real time      0.1099


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.756416    1.052414
  FORCE total and by dimension   18.228337    2.610336
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.500350  see above
  kinetic energy EKIN   =        11.183664
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.316687 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1899: real time      0.2023
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135927.02 KBytes
  max/ min on nodes  :       6987.06       4307.31

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      8.5495: real time      8.6261


--------------------------------------- Iteration    862(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.7260: real time      2.7470
       DOS:  cpu time      0.0012: real time      0.0013
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8500: real time      2.8720

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2627901E-01  (-0.3099447E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1361676 magnetization 

  free energy =  -0.179947405854E+04  energy without entropy=  -0.179947173408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2308: real time      0.2325
  RMM-DIIS:  cpu time      1.0270: real time      1.0347
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4389: real time      1.4494

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1618881E-02  (-0.1745971E-02)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1362797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6828
  0.6828

  free energy =  -0.179947567742E+04  energy without entropy=  -0.179947330399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.2179: real time      1.2273
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6299: real time      1.6420

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4061506E-03  (-0.4044502E-03)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1361755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7442
  0.7442  0.7442

  free energy =  -0.179947608357E+04  energy without entropy=  -0.179947374958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      0.8559: real time      0.8623
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2130: real time      1.2218

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.2316890E-04  (-0.4985056E-04)
 number of electron    1200.0000014 magnetization 
 augmentation part      -32.1361755 magnetization 

  free energy =  -0.179947610674E+04  energy without entropy=  -0.179947375645E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5837: real time      0.5871
    FORCOR:  cpu time      0.1014: real time      0.1054
    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  =     -1799.47610674 eV

  energy  without entropy=    -1799.47375645  energy(sigma->0) =    -1799.47493160
 
 d Force =-0.2454023E-01[-0.829E-01, 0.339E-01]  d Energy =-0.2424369E-01-0.297E-03
 d Force =-0.8794897E-01[-0.370E+00, 0.194E+00]  d Ewald  =-0.8794138E-01-0.759E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0830


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.519502    1.050340
  FORCE total and by dimension   18.192428    2.345756
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.476107  see above
  kinetic energy EKIN   =        11.159037
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.317069 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1837: real time      0.2153
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135931.26 KBytes
  max/ min on nodes  :       6989.57       4307.70

    ORTHCH:  cpu time      0.2660: real time      0.2675
     LOOP+:  cpu time      8.5091: real time      8.6153


--------------------------------------- Iteration    863(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7846: real time      2.8051
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9107: real time      2.9320

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2438488E-01  (-0.2945714E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1373076 magnetization 

  free energy =  -0.179945169869E+04  energy without entropy=  -0.179944871354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0622
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2300: real time      0.2314
  RMM-DIIS:  cpu time      1.0259: real time      1.0332
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4385: real time      1.4497

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1626876E-02  (-0.1706584E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1373729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6705
  0.6705

  free energy =  -0.179945332557E+04  energy without entropy=  -0.179945030902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0100: real time      0.0146
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.2123: real time      1.2208
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6206: real time      1.6366

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.3948028E-03  (-0.3899292E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1373449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6662
  0.6662  0.6662

  free energy =  -0.179945372037E+04  energy without entropy=  -0.179945073140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      0.8456: real time      0.8519
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.2039: real time      1.2126

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.3396367E-04  (-0.4953414E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.1373449 magnetization 

  free energy =  -0.179945375433E+04  energy without entropy=  -0.179945075553E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5812: real time      0.5845
    FORCOR:  cpu time      0.1002: real time      0.1006
    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  =     -1799.45375433 eV

  energy  without entropy=    -1799.45075553  energy(sigma->0) =    -1799.45225493
 
 d Force =-0.2262573E-01[-0.813E-01, 0.360E-01]  d Energy =-0.2235241E-01-0.273E-03
 d Force =-0.1466347E+00[-0.431E+00, 0.138E+00]  d Ewald  =-0.1466424E+00 0.769E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.573736    1.049319
  FORCE total and by dimension   18.174741    2.173480
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.453754  see above
  kinetic energy EKIN   =        11.136353
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.317401 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1892: real time      0.2012
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135932.54 KBytes
  max/ min on nodes  :       6989.31       4309.20

    ORTHCH:  cpu time      0.2686: real time      0.2702
     LOOP+:  cpu time      8.5562: real time      8.6361


--------------------------------------- Iteration    864(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7321: real time      2.7526
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8559: real time      2.8775

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.2363934E-01  (-0.2333810E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1376150 magnetization 

  free energy =  -0.179943008102E+04  energy without entropy=  -0.179942651714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      1.1020: real time      1.1096
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.5144: real time      1.5249

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1782686E-02  (-0.1871661E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1383135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6438
  0.6438

  free energy =  -0.179943186371E+04  energy without entropy=  -0.179942811790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.2394: real time      1.2499
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0585
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6489: real time      1.6700

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.5055072E-03  (-0.5063237E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1380834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6089
  0.6089  0.6089

  free energy =  -0.179943236922E+04  energy without entropy=  -0.179942878747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0632
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.8928: real time      0.8991
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.2510: real time      1.2630

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.3179529E-04  (-0.4872496E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.1380834 magnetization 

  free energy =  -0.179943240101E+04  energy without entropy=  -0.179942872105E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5830: real time      0.5865
    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  =     -1799.43240101 eV

  energy  without entropy=    -1799.42872105  energy(sigma->0) =    -1799.43056103
 
 d Force =-0.2157637E-01[-0.804E-01, 0.372E-01]  d Energy =-0.2135332E-01-0.223E-03
 d Force =-0.2211896E+00[-0.507E+00, 0.648E-01]  d Ewald  =-0.2212135E+00 0.239E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.629759    1.049521
  FORCE total and by dimension   18.178231    2.204516
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.432401  see above
  kinetic energy EKIN   =        11.114751
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.317650 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1870: real time      0.1990
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135940.37 KBytes
  max/ min on nodes  :       6988.32       4308.41

    ORTHCH:  cpu time      0.2214: real time      0.2227
     LOOP+:  cpu time      8.6059: real time      8.6981


--------------------------------------- Iteration    865(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0122: real time      0.0123
     EDDAV:  cpu time      2.7358: real time      2.7560
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.8607: real time      2.8819

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.2261458E-01  (-0.3324306E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1383577 magnetization 

  free energy =  -0.179940975464E+04  energy without entropy=  -0.179940557246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.1095: real time      1.1170
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0491: real time      0.0495
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.5208: real time      1.5311

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1711914E-02  (-0.1810799E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1386741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6529
  0.6529

  free energy =  -0.179941146655E+04  energy without entropy=  -0.179940724975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.2274: real time      1.2362
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6402: real time      1.6516

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4419673E-03  (-0.4403156E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1388309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7125
  0.7125  0.7125

  free energy =  -0.179941190852E+04  energy without entropy=  -0.179940772678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      0.8587: real time      0.8650
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2167: real time      1.2254

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.2759996E-04  (-0.5213025E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.1388309 magnetization 

  free energy =  -0.179941193612E+04  energy without entropy=  -0.179940773023E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5823: real time      0.5855
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0499: real time      0.0543
    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  =     -1799.41193612 eV

  energy  without entropy=    -1799.40773023  energy(sigma->0) =    -1799.40983317
 
 d Force =-0.2079591E-01[-0.795E-01, 0.379E-01]  d Energy =-0.2046490E-01-0.331E-03
 d Force =-0.3063014E+00[-0.593E+00,-0.200E-01]  d Ewald  =-0.3063470E+00 0.456E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0838


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.655462    1.050933
  FORCE total and by dimension   18.202686    2.201777
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.411936  see above
  kinetic energy EKIN   =        11.093966
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.317970 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1848: real time      0.2177
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135944.89 KBytes
  max/ min on nodes  :       6987.30       4307.95

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.5745: real time      8.6797


--------------------------------------- Iteration    866(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7043: real time      2.7236
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8280: real time      2.8483

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.2146430E-01  (-0.3634213E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1387531 magnetization 

  free energy =  -0.179939044422E+04  energy without entropy=  -0.179938579718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0885: real time      0.0890
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      1.0773: real time      1.0846
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5158: real time      1.5257

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1807806E-02  (-0.1920027E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1392854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6381
  0.6381

  free energy =  -0.179939225202E+04  energy without entropy=  -0.179938745295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2298: real time      0.2316
  RMM-DIIS:  cpu time      1.2171: real time      1.2258
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6270: real time      1.6387

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4603024E-03  (-0.4601443E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1390293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6534
  0.6534  0.6534

  free energy =  -0.179939271232E+04  energy without entropy=  -0.179938810043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      0.8947: real time      0.9010
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2535: real time      1.2622

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.3006440E-04  (-0.5303166E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.1390293 magnetization 

  free energy =  -0.179939274239E+04  energy without entropy=  -0.179938796521E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5833: real time      0.5866
    FORCOR:  cpu time      0.1006: real time      0.1013
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.39274239 eV

  energy  without entropy=    -1799.38796521  energy(sigma->0) =    -1799.39035380
 
 d Force =-0.1946891E-01[-0.778E-01, 0.389E-01]  d Energy =-0.1919373E-01-0.275E-03
 d Force =-0.3962053E+00[-0.682E+00,-0.111E+00]  d Ewald  =-0.3962581E+00 0.528E-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     2.646035    1.053599
  FORCE total and by dimension   18.248874    2.242640
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.392742  see above
  kinetic energy EKIN   =        11.074541
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.318201 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1891: real time      0.2014
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135947.92 KBytes
  max/ min on nodes  :       6988.07       4311.22

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      8.5644: real time      8.6378


--------------------------------------- Iteration    867(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7872: real time      2.8087
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9118: real time      2.9343

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1896555E-01  (-0.3114421E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1387362 magnetization 

  free energy =  -0.179937374677E+04  energy without entropy=  -0.179936862963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.0681: real time      1.0761
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4779: real time      1.4885

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1727332E-02  (-0.1826345E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1386162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6021
  0.6021

  free energy =  -0.179937547410E+04  energy without entropy=  -0.179937057363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.3115: real time      1.3218
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0490: real time      0.0492
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7212: real time      1.7343

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4455291E-03  (-0.4443572E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1392778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6216
  0.6216  0.6216

  free energy =  -0.179937591963E+04  energy without entropy=  -0.179937080543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8603: real time      0.8667
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2167: real time      1.2255

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.3112771E-04  (-0.5078907E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1392778 magnetization 

  free energy =  -0.179937595076E+04  energy without entropy=  -0.179937106297E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0553: real time      0.0555
    FORNL :  cpu time      0.5938: real time      0.5973
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0512: real time      0.0535
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.37595076 eV

  energy  without entropy=    -1799.37106297  energy(sigma->0) =    -1799.37350686
 
 d Force =-0.1705159E-01[-0.750E-01, 0.409E-01]  d Energy =-0.1679163E-01-0.260E-03
 d Force =-0.4851219E+00[-0.769E+00,-0.201E+00]  d Ewald  =-0.4851945E+00 0.726E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0756: real time      0.0828


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.627345    1.057329
  FORCE total and by dimension   18.313468    2.397163
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.375951  see above
  kinetic energy EKIN   =        11.057564
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.318387 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1823: real time      0.2188
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135954.16 KBytes
  max/ min on nodes  :       6989.67       4314.61

    ORTHCH:  cpu time      0.2246: real time      0.2260
     LOOP+:  cpu time      8.6903: real time      8.8016


--------------------------------------- Iteration    868(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7302: real time      2.7514
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8540: real time      2.8763

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1495087E-01  (-0.2527939E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1377040 magnetization 

  free energy =  -0.179936096876E+04  energy without entropy=  -0.179935587045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0825: real time      0.0830
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2291: real time      0.2309
  RMM-DIIS:  cpu time      1.0269: real time      1.0346
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4584: real time      1.4690

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1613951E-02  (-0.1762005E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1394946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6243
  0.6243

  free energy =  -0.179936258271E+04  energy without entropy=  -0.179935679597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2460: real time      0.2479
  RMM-DIIS:  cpu time      1.2243: real time      1.2336
    ORTHCH:  cpu time      0.0564: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0527: real time      0.0530
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6527: real time      1.6651

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4470025E-03  (-0.4543486E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1379291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4932
  0.4932  0.4932

  free energy =  -0.179936302971E+04  energy without entropy=  -0.179935803260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2511: real time      0.2528
  RMM-DIIS:  cpu time      1.4398: real time      1.4482
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.8189: real time      1.8299

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.2596684E-04  (-0.4821124E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1379291 magnetization 

  free energy =  -0.179936305568E+04  energy without entropy=  -0.179935762072E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5769: real time      0.5803
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.36305568 eV

  energy  without entropy=    -1799.35762072  energy(sigma->0) =    -1799.36033820
 
 d Force =-0.1317991E-01[-0.707E-01, 0.443E-01]  d Energy =-0.1289508E-01-0.285E-03
 d Force =-0.5679391E+00[-0.849E+00,-0.287E+00]  d Ewald  =-0.5680258E+00 0.867E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.809433    1.061793
  FORCE total and by dimension   18.390800    2.558125
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.363056  see above
  kinetic energy EKIN   =        11.044473
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.76 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.318583 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1891: real time      0.2016
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135956.28 KBytes
  max/ min on nodes  :       6989.88       4315.27

    ORTHCH:  cpu time      0.2212: real time      0.2226
     LOOP+:  cpu time      9.1177: real time      9.1972


--------------------------------------- Iteration    869(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.6925: real time      2.7132
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8170: real time      2.8386

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.9458434E-02  (-0.3523673E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1376357 magnetization 

  free energy =  -0.179935357128E+04  energy without entropy=  -0.179934789349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      1.0232: real time      1.0307
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4341: real time      1.4446

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1727029E-02  (-0.1881528E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1362092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6737
  0.6737

  free energy =  -0.179935529831E+04  energy without entropy=  -0.179935051501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.2089: real time      1.2182
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6171: real time      1.6292

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4193771E-03  (-0.4291074E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1385523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4771
  0.4771  0.4771

  free energy =  -0.179935571769E+04  energy without entropy=  -0.179934995118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2269: real time      0.2293
  RMM-DIIS:  cpu time      0.8749: real time      0.8817
    ORTHCH:  cpu time      0.0874: real time      0.0879
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2609: real time      1.2713

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.3196348E-04  (-0.5364378E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.1385523 magnetization 

  free energy =  -0.179935574965E+04  energy without entropy=  -0.179935047441E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0618: real time      0.0621
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6012: real time      0.6046
    FORCOR:  cpu time      0.1019: 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  =     -1799.35574965 eV

  energy  without entropy=    -1799.35047441  energy(sigma->0) =    -1799.35311203
 
 d Force =-0.7570214E-02[-0.645E-01, 0.494E-01]  d Energy =-0.7306031E-02-0.264E-03
 d Force =-0.6404666E+00[-0.918E+00,-0.362E+00]  d Ewald  =-0.6405615E+00 0.949E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0793: real time      0.0798


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.994948    1.066593
  FORCE total and by dimension   18.473928    2.720178
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0066

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.355750  see above
  kinetic energy EKIN   =        11.036998
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.318752 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1827: real time      0.2169
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135950.91 KBytes
  max/ min on nodes  :       6989.13       4316.22

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.4957: real time      8.6018


--------------------------------------- Iteration    870(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0127: real time      0.0127
     EDDAV:  cpu time      2.8156: real time      2.8358
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9414: real time      2.9624

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1888654E-02  (-0.2753497E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1351784 magnetization 

  free energy =  -0.179935382903E+04  energy without entropy=  -0.179934871273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0626
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.0275: real time      1.0346
    ORTHCH:  cpu time      0.0590: real time      0.0594
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4418: real time      1.4530

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1633505E-02  (-0.1843401E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1373156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6631
  0.6631

  free energy =  -0.179935546254E+04  energy without entropy=  -0.179934951377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0585
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2293: real time      0.2312
  RMM-DIIS:  cpu time      1.2139: real time      1.2226
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6228: real time      1.6345

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4139804E-03  (-0.4366331E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1354718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4665
  0.4665  0.4665

  free energy =  -0.179935587652E+04  energy without entropy=  -0.179935088641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      0.8664: real time      0.8725
    ORTHCH:  cpu time      0.0662: real time      0.0666
       DOS:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.2333: real time      1.2419

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.2119797E-04  (-0.5105694E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1354718 magnetization 

  free energy =  -0.179935589772E+04  energy without entropy=  -0.179935044671E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0796: real time      0.0801
    FORLOC:  cpu time      0.0428: real time      0.0430
    FORNL :  cpu time      0.5872: real time      0.5910
    FORCOR:  cpu time      0.1017: real time      0.1021
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.35589772 eV

  energy  without entropy=    -1799.35044671  energy(sigma->0) =    -1799.35317221
 
 d Force =-0.8717069E-04[-0.565E-01, 0.563E-01]  d Energy = 0.1480658E-03-0.235E-03
 d Force =-0.7003791E+00[-0.975E+00,-0.426E+00]  d Ewald  =-0.7004759E+00 0.968E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.175916    1.071126
  FORCE total and by dimension   18.552453    2.877491
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.355898  see above
  kinetic energy EKIN   =        11.036988
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.318910 eV

  maximum distance moved by ions :      0.10E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   287.041
 mean temperature <T/S>/<1/S>  :   287.041

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1922: real time      0.2136
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135947.97 KBytes
  max/ min on nodes  :       6989.20       4316.64

    ORTHCH:  cpu time      0.2237: real time      0.2251
     LOOP+:  cpu time      8.6221: real time      8.7072


--------------------------------------- Iteration    871(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      4.2652: real time      4.2908
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      4.3898: real time      4.4163

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6910845E-02  (-0.3252702E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1340823 magnetization 

  free energy =  -0.179936278736E+04  energy without entropy=  -0.179935738849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2274: real time      0.2291
  RMM-DIIS:  cpu time      1.0256: real time      1.0326
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0724: real time      0.0728
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.4546: real time      1.4644

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1721733E-02  (-0.2066921E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1333716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7196
  0.7196

  free energy =  -0.179936450909E+04  energy without entropy=  -0.179935974191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0765
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.2209: real time      1.2296
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6471: real time      1.6586

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.4687885E-03  (-0.4861672E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1351832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5656
  0.5656  0.5656

  free energy =  -0.179936497788E+04  energy without entropy=  -0.179935949266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0606
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2262: real time      0.2277
  RMM-DIIS:  cpu time      0.8877: real time      0.8944
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2427: real time      1.2520

 eigenvalue-minimisations  :  1263
 total energy-change (2. order) :-0.1949356E-04  (-0.5576610E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1351832 magnetization 

  free energy =  -0.179936499738E+04  energy without entropy=  -0.179935999311E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5817: real time      0.5851
    FORCOR:  cpu time      0.1012: real time      0.1016
    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  =     -1799.36499738 eV

  energy  without entropy=    -1799.35999311  energy(sigma->0) =    -1799.36249525
 
 d Force = 0.8921042E-02[-0.471E-01, 0.649E-01]  d Energy = 0.9099662E-02-0.179E-03
 d Force =-0.7466309E+00[-0.102E+01,-0.475E+00]  d Ewald  =-0.7467314E+00 0.100E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.1031


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.349150    1.075056
  FORCE total and by dimension   18.620515    3.027288
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.364997  see above
  kinetic energy EKIN   =        11.045958
  kin. lattice  EKIN_LAT=         0.000000  (temperature  285.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.319040 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1836: real time      0.2213
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135951.01 KBytes
  max/ min on nodes  :       6989.82       4319.95

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time     10.0665: real time     10.1984


--------------------------------------- Iteration    872(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.7641: real time      2.7838
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8881: real time      2.9088

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1685893E-01  (-0.3063658E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1308966 magnetization 

  free energy =  -0.179938183681E+04  energy without entropy=  -0.179937718661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2355: real time      0.2372
  RMM-DIIS:  cpu time      1.0241: real time      1.0314
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4420: real time      1.4521

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1779357E-02  (-0.2174921E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1324860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7192
  0.7192

  free energy =  -0.179938361617E+04  energy without entropy=  -0.179937846261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2322: real time      0.2337
  RMM-DIIS:  cpu time      1.2147: real time      1.2243
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6274: real time      1.6396

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4708874E-03  (-0.4917833E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1316062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5819
  0.5819  0.5819

  free energy =  -0.179938408706E+04  energy without entropy=  -0.179937946066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0650: real time      0.0698
    SETDIJ:  cpu time      0.0111: real time      0.0113
    EDDIAG:  cpu time      0.2351: real time      0.2366
  RMM-DIIS:  cpu time      0.8845: real time      0.8906
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2534: real time      1.2663

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.1700944E-04  (-0.5809807E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1316062 magnetization 

  free energy =  -0.179938410407E+04  energy without entropy=  -0.179937913439E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5825: real time      0.5857
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.38410407 eV

  energy  without entropy=    -1799.37913439  energy(sigma->0) =    -1799.38161923
 
 d Force = 0.1897519E-01[-0.367E-01, 0.747E-01]  d Energy = 0.1910669E-01-0.131E-03
 d Force =-0.7802201E+00[-0.105E+01,-0.511E+00]  d Ewald  =-0.7803183E+00 0.982E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.505301    1.077720
  FORCE total and by dimension   18.666652    3.161197
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.384104  see above
  kinetic energy EKIN   =        11.064930
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.29 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.319174 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1882: real time      0.2014
    FEWALD:  cpu time      0.0080: real time      0.0081

 real space projection operators:
  total allocation   :     135937.69 KBytes
  max/ min on nodes  :       6988.76       4319.83

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.5498: real time      8.6280


--------------------------------------- Iteration    873(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.8528: real time      2.8739
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9765: real time      2.9984

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2731492E-01  (-0.2800645E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1289263 magnetization 

  free energy =  -0.179941140198E+04  energy without entropy=  -0.179940680400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0857
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      1.0665: real time      1.0736
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4999: real time      1.5095

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1749990E-02  (-0.2175164E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1283386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7223
  0.7223

  free energy =  -0.179941315197E+04  energy without entropy=  -0.179940914701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.1966: real time      1.2049
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6057: real time      1.6165

 eigenvalue-minimisations  :  1774
 total energy-change (2. order) :-0.4573090E-03  (-0.4855648E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1296878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5997
  0.5997  0.5997

  free energy =  -0.179941360928E+04  energy without entropy=  -0.179940903254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2270: real time      0.2284
  RMM-DIIS:  cpu time      0.8903: real time      0.8967
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2457: real time      1.2544

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1215441E-04  (-0.5723036E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1296878 magnetization 

  free energy =  -0.179941362143E+04  energy without entropy=  -0.179940936602E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5829: real time      0.5864
    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  =     -1799.41362143 eV

  energy  without entropy=    -1799.40936602  energy(sigma->0) =    -1799.41149373
 
 d Force = 0.2932546E-01[-0.264E-01, 0.850E-01]  d Energy = 0.2951737E-01-0.192E-03
 d Force =-0.8032937E+00[-0.107E+01,-0.536E+00]  d Ewald  =-0.8033849E+00 0.912E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.636747    1.078877
  FORCE total and by dimension   18.686696    3.273162
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.413621  see above
  kinetic energy EKIN   =        11.094193
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.319428 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2161: real time      0.2716
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135934.80 KBytes
  max/ min on nodes  :       6988.20       4320.60

    ORTHCH:  cpu time      0.2239: real time      0.2254
     LOOP+:  cpu time      8.6961: real time      8.8134


--------------------------------------- Iteration    874(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8371: real time      2.8595
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9607: real time      2.9842

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.3685027E-01  (-0.3245844E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1249252 magnetization 

  free energy =  -0.179945045955E+04  energy without entropy=  -0.179944674930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.0289: real time      1.0359
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4405: real time      1.4502

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1726163E-02  (-0.2239964E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1262473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7497
  0.7497

  free energy =  -0.179945218571E+04  energy without entropy=  -0.179944817365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2671: real time      0.2715
  RMM-DIIS:  cpu time      1.1789: real time      1.1877
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0507: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6259: real time      1.6403

 eigenvalue-minimisations  :  1751
 total energy-change (2. order) :-0.4375501E-03  (-0.4637973E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1258815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6973
  0.6973  0.6973

  free energy =  -0.179945262326E+04  energy without entropy=  -0.179944889360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0713: real time      0.0725
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      0.9121: real time      0.9192
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2818: real time      1.2920

 eigenvalue-minimisations  :  1299
 total energy-change (2. order) :-0.2173765E-05  (-0.6082867E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.1258815 magnetization 

  free energy =  -0.179945262544E+04  energy without entropy=  -0.179944870825E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5831: real time      0.5868
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.45262544 eV

  energy  without entropy=    -1799.44870825  energy(sigma->0) =    -1799.45066684
 
 d Force = 0.3888268E-01[-0.171E-01, 0.949E-01]  d Energy = 0.3900400E-01-0.121E-03
 d Force =-0.8197291E+00[-0.109E+01,-0.552E+00]  d Ewald  =-0.8198111E+00 0.820E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.735264    1.078079
  FORCE total and by dimension   18.672880    3.355596
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.452625  see above
  kinetic energy EKIN   =        11.132943
  kin. lattice  EKIN_LAT=         0.000000  (temperature  288.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.319683 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1891: real time      0.2011
    FEWALD:  cpu time      0.0078: real time      0.0078

 real space projection operators:
  total allocation   :     135927.80 KBytes
  max/ min on nodes  :       6986.93       4321.05

    ORTHCH:  cpu time      0.2234: real time      0.2249
     LOOP+:  cpu time      8.6497: real time      8.7291


--------------------------------------- Iteration    875(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7298: real time      2.7503
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8539: real time      2.8752

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4433842E-01  (-0.2992408E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1218471 magnetization 

  free energy =  -0.179949696169E+04  energy without entropy=  -0.179949362806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0877: real time      0.0883
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      1.0256: real time      1.0329
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4641: real time      1.4742

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1767289E-02  (-0.2289126E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1217743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7521
  0.7521

  free energy =  -0.179949872897E+04  energy without entropy=  -0.179949587844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2642: real time      0.2661
  RMM-DIIS:  cpu time      1.2435: real time      1.2525
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6874: real time      1.6994

 eigenvalue-minimisations  :  1787
 total energy-change (2. order) :-0.5140266E-03  (-0.5430164E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1227807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6752
  0.6752  0.6752

  free energy =  -0.179949924300E+04  energy without entropy=  -0.179949602231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2305: real time      0.2321
  RMM-DIIS:  cpu time      0.9037: real time      0.9103
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2621: real time      1.2711

 eigenvalue-minimisations  :  1285
 total energy-change (2. order) :-0.2496461E-05  (-0.6031522E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.1227807 magnetization 

  free energy =  -0.179949924550E+04  energy without entropy=  -0.179949616792E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5808: real time      0.5842
    FORCOR:  cpu time      0.1026: real time      0.1029
    FORHAR:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.49924550 eV

  energy  without entropy=    -1799.49616792  energy(sigma->0) =    -1799.49770671
 
 d Force = 0.4649421E-01[-0.101E-01, 0.103E+00]  d Energy = 0.4662006E-01-0.126E-03
 d Force =-0.8338763E+00[-0.110E+01,-0.566E+00]  d Ewald  =-0.8339504E+00 0.741E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: 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     3.791885    1.075385
  FORCE total and by dimension   18.626218    3.401246
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.499245  see above
  kinetic energy EKIN   =        11.179241
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.320004 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1851: real time      0.2109
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135935.09 KBytes
  max/ min on nodes  :       6987.36       4322.19

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.6050: real time      8.7069


--------------------------------------- Iteration    876(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7626: real time      2.7836
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8858: real time      2.9077

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.4852495E-01  (-0.3302818E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1171395 magnetization 

  free energy =  -0.179954776795E+04  energy without entropy=  -0.179954537095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2301: real time      0.2318
  RMM-DIIS:  cpu time      1.0244: real time      1.0319
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0525: real time      0.0528
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4367: real time      1.4471

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1951836E-02  (-0.2426936E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1186217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7524
  0.7524

  free energy =  -0.179954971978E+04  energy without entropy=  -0.179954710812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2285: real time      0.2316
  RMM-DIIS:  cpu time      1.2606: real time      1.2695
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0495: real time      0.0499
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6680: real time      1.6813

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5668246E-03  (-0.5846269E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1187236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7161
  0.7161  0.7161

  free energy =  -0.179955028661E+04  energy without entropy=  -0.179954780857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.9099: real time      0.9164
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2662: real time      1.2751

 eigenvalue-minimisations  :  1307
 total energy-change (2. order) :-0.1992354E-05  (-0.6621965E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1187236 magnetization 

  free energy =  -0.179955028860E+04  energy without entropy=  -0.179954776543E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0654: real time      0.0658
    FORLOC:  cpu time      0.0594: real time      0.0595
    FORNL :  cpu time      0.5879: real time      0.5912
    FORCOR:  cpu time      0.1019: real time      0.1025
    FORHAR:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.55028860 eV

  energy  without entropy=    -1799.54776543  energy(sigma->0) =    -1799.54902702
 
 d Force = 0.5090877E-01[-0.672E-02, 0.109E+00]  d Energy = 0.5104310E-01-0.134E-03
 d Force =-0.8501582E+00[-0.112E+01,-0.580E+00]  d Ewald  =-0.8502231E+00 0.649E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.798525    1.071053
  FORCE total and by dimension   18.551175    3.401008
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.550289  see above
  kinetic energy EKIN   =        11.229899
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.320390 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1895: real time      0.2036
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135931.61 KBytes
  max/ min on nodes  :       6988.26       4321.94

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.6390: real time      8.7191


--------------------------------------- Iteration    877(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.7156: real time      2.7356
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8394: real time      2.8603

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.4904291E-01  (-0.3032260E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1142953 magnetization 

  free energy =  -0.179959932952E+04  energy without entropy=  -0.179959734910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0617
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.0261: real time      1.0331
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4378: real time      1.4482

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1841388E-02  (-0.2317742E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1142977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7630
  0.7630

  free energy =  -0.179960117091E+04  energy without entropy=  -0.179959951621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2287: real time      0.2304
  RMM-DIIS:  cpu time      1.2639: real time      1.2734
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6737: real time      1.6860

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.5376065E-03  (-0.5487571E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1147040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7666
  0.7666  0.7666

  free energy =  -0.179960170851E+04  energy without entropy=  -0.179959991560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      0.9879: real time      0.9947
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3449: real time      1.3540

 eigenvalue-minimisations  :  1298
 total energy-change (2. order) :-0.3527530E-06  (-0.6670627E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.1147040 magnetization 

  free energy =  -0.179960170887E+04  energy without entropy=  -0.179959991007E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0499: real time      0.0502
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5821: real time      0.5855
    FORCOR:  cpu time      0.1018: real time      0.1022
    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  =     -1799.60170887 eV

  energy  without entropy=    -1799.59991007  energy(sigma->0) =    -1799.60080947
 
 d Force = 0.5123618E-01[-0.742E-02, 0.110E+00]  d Energy = 0.5142027E-01-0.184E-03
 d Force =-0.8724807E+00[-0.115E+01,-0.599E+00]  d Ewald  =-0.8725332E+00 0.525E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: 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     3.752338    1.065413
  FORCE total and by dimension   18.453499    3.354449
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.601709  see above
  kinetic energy EKIN   =        11.280846
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.320863 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.2124: real time      0.2475
    FEWALD:  cpu time      0.0098: real time      0.0098

 real space projection operators:
  total allocation   :     135944.71 KBytes
  max/ min on nodes  :       6990.95       4324.97

    ORTHCH:  cpu time      0.2509: real time      0.2522
     LOOP+:  cpu time      8.6874: real time      8.8161


--------------------------------------- Iteration    878(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7238: real time      2.7441
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8480: real time      2.8692

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.4488991E-01  (-0.3122834E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1095536 magnetization 

  free energy =  -0.179964659842E+04  energy without entropy=  -0.179964540572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2317: real time      0.2334
  RMM-DIIS:  cpu time      1.0817: real time      1.0894
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0492: real time      0.0495
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4934: real time      1.5038

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1761392E-02  (-0.2204647E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1107483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7683
  0.7683

  free energy =  -0.179964835981E+04  energy without entropy=  -0.179964703660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2281: real time      0.2299
  RMM-DIIS:  cpu time      1.2243: real time      1.2338
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6321: real time      1.6446

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.5131894E-03  (-0.5194887E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1109281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8026
  0.8026  0.8026

  free energy =  -0.179964887300E+04  energy without entropy=  -0.179964758412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2284: real time      0.2299
  RMM-DIIS:  cpu time      0.9067: real time      0.9137
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2628: real time      1.2723

 eigenvalue-minimisations  :  1305
 total energy-change (2. order) : 0.5567490E-06  (-0.6492195E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1109281 magnetization 

  free energy =  -0.179964887245E+04  energy without entropy=  -0.179964759323E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5811: real time      0.5846
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.64887245 eV

  energy  without entropy=    -1799.64759323  energy(sigma->0) =    -1799.64823284
 
 d Force = 0.4697993E-01[-0.129E-01, 0.107E+00]  d Energy = 0.4716358E-01-0.184E-03
 d Force =-0.9035406E+00[-0.118E+01,-0.627E+00]  d Ewald  =-0.9035919E+00 0.513E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0755


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.647948    1.059016
  FORCE total and by dimension   18.342688    3.256179
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.648872  see above
  kinetic energy EKIN   =        11.327524
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.321348 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1891: real time      0.2015
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135943.47 KBytes
  max/ min on nodes  :       6990.97       4324.84

    ORTHCH:  cpu time      0.2404: real time      0.2419
     LOOP+:  cpu time      8.5974: real time      8.6741


--------------------------------------- Iteration    879(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7162: real time      2.7367
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8398: real time      2.8612

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3568561E-01  (-0.3426787E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1065291 magnetization 

  free energy =  -0.179968455862E+04  energy without entropy=  -0.179968365241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0136: real time      0.0136
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.0246: real time      1.0327
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4374: real time      1.4482

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1768237E-02  (-0.2114904E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1068090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7605
  0.7605

  free energy =  -0.179968632685E+04  energy without entropy=  -0.179968553766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.2184: real time      1.2277
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6300: real time      1.6419

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5013466E-03  (-0.5031770E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1068936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8345
  0.8345  0.8345

  free energy =  -0.179968682820E+04  energy without entropy=  -0.179968601304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0640
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      0.9155: real time      0.9223
    ORTHCH:  cpu time      0.0583: real time      0.0588
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2768: real time      1.2902

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.9280324E-05  (-0.6548970E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.1068936 magnetization 

  free energy =  -0.179968683748E+04  energy without entropy=  -0.179968599225E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5821: real time      0.5855
    FORCOR:  cpu time      0.1009: real time      0.1013
    FORHAR:  cpu time      0.0502: real time      0.0503
    MIXING:  cpu time      0.0017: real time      0.0017
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.68683748 eV

  energy  without entropy=    -1799.68599225  energy(sigma->0) =    -1799.68641486
 
 d Force = 0.3780162E-01[-0.234E-01, 0.990E-01]  d Energy = 0.3796503E-01-0.163E-03
 d Force =-0.9444128E+00[-0.122E+01,-0.665E+00]  d Ewald  =-0.9444663E+00 0.535E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0788


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.483382    1.052743
  FORCE total and by dimension   18.234045    3.102137
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.686837  see above
  kinetic energy EKIN   =        11.365041
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.321796 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1900: real time      0.2026
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135950.99 KBytes
  max/ min on nodes  :       6992.07       4326.67

    ORTHCH:  cpu time      0.2707: real time      0.2721
     LOOP+:  cpu time      8.5719: real time      8.6553


--------------------------------------- Iteration    880(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0778
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7872: real time      2.8079
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9275: real time      2.9491

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.2141178E-01  (-0.3954910E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1024321 magnetization 

  free energy =  -0.179970823998E+04  energy without entropy=  -0.179970770227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0809: real time      0.0814
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      1.0235: real time      1.0304
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4586: real time      1.4682

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2172725E-02  (-0.2389974E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1031654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7159
  0.7159

  free energy =  -0.179971041270E+04  energy without entropy=  -0.179970984787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2315: real time      0.2352
  RMM-DIIS:  cpu time      1.2287: real time      1.2370
    ORTHCH:  cpu time      0.0569: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6409: real time      1.6541

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5984963E-03  (-0.5916583E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1033598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7506
  0.7506  0.7506

  free energy =  -0.179971101120E+04  energy without entropy=  -0.179971044733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2308: real time      0.2322
  RMM-DIIS:  cpu time      0.9021: real time      0.9085
    ORTHCH:  cpu time      0.0728: real time      0.0731
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.2769: real time      1.2855

 eigenvalue-minimisations  :  1291
 total energy-change (2. order) :-0.2981955E-04  (-0.6933781E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1033598 magnetization 

  free energy =  -0.179971104102E+04  energy without entropy=  -0.179971047938E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0771: real time      0.0796
    FORLOC:  cpu time      0.0405: real time      0.0406
    FORNL :  cpu time      0.5833: real time      0.5866
    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  =     -1799.71104102 eV

  energy  without entropy=    -1799.71047938  energy(sigma->0) =    -1799.71076020
 
 d Force = 0.2398462E-01[-0.383E-01, 0.863E-01]  d Energy = 0.2420354E-01-0.219E-03
 d Force =-0.9941857E+00[-0.128E+01,-0.711E+00]  d Ewald  =-0.9942404E+00 0.547E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.262555    1.047344
  FORCE total and by dimension   18.140531    2.897975
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.711041  see above
  kinetic energy EKIN   =        11.388786
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.67 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.322255 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   290.071
 mean temperature <T/S>/<1/S>  :   290.071

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1931: real time      0.2148
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135942.35 KBytes
  max/ min on nodes  :       6993.88       4327.45

    ORTHCH:  cpu time      0.2630: real time      0.2645
     LOOP+:  cpu time      8.7153: real time      8.8028


--------------------------------------- Iteration    881(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7406: real time      2.7619
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8646: real time      2.8868

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.3633015E-02  (-0.3888326E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0991512 magnetization 

  free energy =  -0.179971464421E+04  energy without entropy=  -0.179971426100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0615: real time      0.0620
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      1.1514: real time      1.1588
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5611: real time      1.5711

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2312170E-02  (-0.2456065E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0997042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6613
  0.6613

  free energy =  -0.179971695638E+04  energy without entropy=  -0.179971658043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0591
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.2265: real time      1.2354
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6376: real time      1.6493

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.6259949E-03  (-0.6183907E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0998067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7311
  0.7311  0.7311

  free energy =  -0.179971758238E+04  energy without entropy=  -0.179971720107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0610
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8979: real time      0.9045
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      1.2539: real time      1.2645

 eigenvalue-minimisations  :  1277
 total energy-change (2. order) :-0.4073101E-04  (-0.7144118E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0998067 magnetization 

  free energy =  -0.179971762311E+04  energy without entropy=  -0.179971723584E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0515
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5829: real time      0.5863
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0492: real time      0.0493
    MIXING:  cpu time      0.0012: real time      0.0012
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.71762311 eV

  energy  without entropy=    -1799.71723584  energy(sigma->0) =    -1799.71742947
 
 d Force = 0.6316940E-02[-0.568E-01, 0.694E-01]  d Energy = 0.6582091E-02-0.265E-03
 d Force =-0.1050315E+01[-0.134E+01,-0.765E+00]  d Ewald  =-0.1050371E+01 0.568E-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     2.991834    1.043499
  FORCE total and by dimension   18.073935    2.647415
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.717623  see above
  kinetic energy EKIN   =        11.394929
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.322694 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1893: real time      0.2024
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135941.88 KBytes
  max/ min on nodes  :       6995.36       4327.05

    ORTHCH:  cpu time      0.2243: real time      0.2257
     LOOP+:  cpu time      8.6643: real time      8.7431


--------------------------------------- Iteration    882(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      3.4008: real time      3.4251
       DOS:  cpu time      0.0016: real time      0.0016
    CHARGE:  cpu time      0.0524: real time      0.0526
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      3.5278: real time      3.5529

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1664140E-01  (-0.3889992E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0962277 magnetization 

  free energy =  -0.179970094098E+04  energy without entropy=  -0.179970065682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1464: real time      0.1472
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0327: real time      1.0406
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5298: real time      1.5408

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2146687E-02  (-0.2275928E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0967687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6562
  0.6562

  free energy =  -0.179970308767E+04  energy without entropy=  -0.179970279341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0108
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.2172: real time      1.2264
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6284: real time      1.6403

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5753680E-03  (-0.5677925E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0968102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7173
  0.7173  0.7173

  free energy =  -0.179970366304E+04  energy without entropy=  -0.179970336936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      0.8784: real time      0.8846
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2358: real time      1.2445

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.3453522E-04  (-0.6352381E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0968102 magnetization 

  free energy =  -0.179970369757E+04  energy without entropy=  -0.179970340501E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5827: real time      0.5877
    FORCOR:  cpu time      0.1012: real time      0.1015
    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  =     -1799.70369757 eV

  energy  without entropy=    -1799.70340501  energy(sigma->0) =    -1799.70355129
 
 d Force =-0.1418877E-01[-0.779E-01, 0.495E-01]  d Energy =-0.1392554E-01-0.263E-03
 d Force =-0.1108540E+01[-0.139E+01,-0.823E+00]  d Ewald  =-0.1108596E+01 0.564E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.736716    1.041890
  FORCE total and by dimension   18.046056    2.351804
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.703698  see above
  kinetic energy EKIN   =        11.380652
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.323045 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1915: real time      0.2034
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135940.74 KBytes
  max/ min on nodes  :       6996.14       4328.88

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      9.2652: real time      9.3463


--------------------------------------- Iteration    883(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.7442: real time      2.7642
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.8696: real time      2.8906

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3812545E-01  (-0.3472720E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0941939 magnetization 

  free energy =  -0.179966553758E+04  energy without entropy=  -0.179966529819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0688: real time      0.0693
    SETDIJ:  cpu time      0.0137: real time      0.0138
    EDDIAG:  cpu time      0.2701: real time      0.2717
  RMM-DIIS:  cpu time      1.0406: real time      1.0481
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5035: real time      1.5138

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1956904E-02  (-0.2051610E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0941873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6274
  0.6274

  free energy =  -0.179966749449E+04  energy without entropy=  -0.179966725435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2275: real time      0.2292
  RMM-DIIS:  cpu time      1.2580: real time      1.2701
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6664: real time      1.6814

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.5177588E-03  (-0.5142057E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0939648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6673
  0.6673  0.6673

  free energy =  -0.179966801224E+04  energy without entropy=  -0.179966777167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      0.8786: real time      0.8848
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2361: real time      1.2446

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.3800108E-04  (-0.6093738E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0939648 magnetization 

  free energy =  -0.179966805025E+04  energy without entropy=  -0.179966780952E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0380: real time      0.0380
    FORNL :  cpu time      0.5828: real time      0.5863
    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  =     -1799.66805025 eV

  energy  without entropy=    -1799.66780952  energy(sigma->0) =    -1799.66792988
 
 d Force =-0.3595443E-01[-0.996E-01, 0.277E-01]  d Energy =-0.3564733E-01-0.307E-03
 d Force =-0.1163336E+01[-0.145E+01,-0.878E+00]  d Ewald  =-0.1163386E+01 0.501E-04


--------------------------------------------------------------------------------------------------------


    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     2.735356    1.042870
  FORCE total and by dimension   18.063038    2.315139
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.668050  see above
  kinetic energy EKIN   =        11.344705
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.323345 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1886: real time      0.2033
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135938.72 KBytes
  max/ min on nodes  :       6996.93       4327.88

    ORTHCH:  cpu time      0.2237: real time      0.2249
     LOOP+:  cpu time      8.6160: real time      8.6966


--------------------------------------- Iteration    884(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.7489: real time      2.7698
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8740: real time      2.8959

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.5959414E-01  (-0.2915986E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0916379 magnetization 

  free energy =  -0.179960841811E+04  energy without entropy=  -0.179960820396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0620
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2949: real time      0.2971
  RMM-DIIS:  cpu time      1.0294: real time      1.0368
    ORTHCH:  cpu time      0.0586: real time      0.0590
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5087: real time      1.5204

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1959069E-02  (-0.2061924E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0917768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6373
  0.6373

  free energy =  -0.179961037718E+04  energy without entropy=  -0.179961015647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      1.2635: real time      1.2727
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6727: real time      1.6847

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5483571E-03  (-0.5455660E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0917171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6552
  0.6552  0.6552

  free energy =  -0.179961092553E+04  energy without entropy=  -0.179961070663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0611
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      0.9046: real time      0.9112
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2630: real time      1.2721

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.3393659E-04  (-0.5679431E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0917171 magnetization 

  free energy =  -0.179961095947E+04  energy without entropy=  -0.179961074256E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5835: real time      0.5871
    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  =     -1799.61095947 eV

  energy  without entropy=    -1799.61074256  energy(sigma->0) =    -1799.61085101
 
 d Force =-0.5742777E-01[-0.121E+00, 0.605E-02]  d Energy =-0.5709078E-01-0.337E-03
 d Force =-0.1208327E+01[-0.149E+01,-0.925E+00]  d Ewald  =-0.1208366E+01 0.390E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.782019    1.046536
  FORCE total and by dimension   18.126543    2.354649
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.610959  see above
  kinetic energy EKIN   =        11.287385
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.323575 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1898: real time      0.2036
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135939.66 KBytes
  max/ min on nodes  :       6999.29       4329.30

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.6580: real time      8.7373


--------------------------------------- Iteration    885(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8182: real time      2.8395
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9427: real time      2.9649

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.7929667E-01  (-0.3303254E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0901972 magnetization 

  free energy =  -0.179953162887E+04  energy without entropy=  -0.179953142018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.0313: real time      1.0393
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4428: real time      1.4536

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1887196E-02  (-0.2004786E-02)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0899419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6544
  0.6544

  free energy =  -0.179953351606E+04  energy without entropy=  -0.179953330607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2297: real time      0.2315
  RMM-DIIS:  cpu time      1.2146: real time      1.2237
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6265: real time      1.6386

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.4732223E-03  (-0.4691012E-03)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0895992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7003
  0.7003  0.7003

  free energy =  -0.179953398928E+04  energy without entropy=  -0.179953378011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.9374: real time      0.9489
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2942: real time      1.3082

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3280209E-04  (-0.5760341E-04)
 number of electron    1200.0000013 magnetization 
 augmentation part      -32.0895992 magnetization 

  free energy =  -0.179953402209E+04  energy without entropy=  -0.179953381399E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0489: real time      0.0492
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5813: real time      0.5848
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.53402209 eV

  energy  without entropy=    -1799.53381399  energy(sigma->0) =    -1799.53391804
 
 d Force =-0.7723289E-01[-0.140E+00,-0.144E-01]  d Energy =-0.7693738E-01-0.296E-03
 d Force =-0.1236981E+01[-0.152E+01,-0.957E+00]  d Ewald  =-0.1237005E+01 0.242E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.822028    1.052791
  FORCE total and by dimension   18.234872    2.383703
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.534022  see above
  kinetic energy EKIN   =        11.210352
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.323670 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.996
    WAVPRE:  cpu time      0.1891: real time      0.2039
    FEWALD:  cpu time      0.0069: real time      0.0069

 real space projection operators:
  total allocation   :     135945.79 KBytes
  max/ min on nodes  :       6999.84       4330.80

    ORTHCH:  cpu time      0.2229: real time      0.2242
     LOOP+:  cpu time      8.6402: real time      8.7245


--------------------------------------- Iteration    886(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7034: real time      2.7239
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8271: real time      2.8486

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.9602402E-01  (-0.3176006E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0881087 magnetization 

  free energy =  -0.179943796526E+04  energy without entropy=  -0.179943775516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2290: real time      0.2308
  RMM-DIIS:  cpu time      1.0312: real time      1.0384
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4419: real time      1.4522

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2036388E-02  (-0.2153871E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0883980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6538
  0.6538

  free energy =  -0.179944000165E+04  energy without entropy=  -0.179943978114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0638
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.2216: real time      1.2309
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6307: real time      1.6467

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5551559E-03  (-0.5520428E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0883928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6761
  0.6761  0.6761

  free energy =  -0.179944055680E+04  energy without entropy=  -0.179944033947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2290: real time      0.2307
  RMM-DIIS:  cpu time      0.9143: real time      0.9207
    ORTHCH:  cpu time      0.0734: real time      0.0738
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2885: real time      1.2976

 eigenvalue-minimisations  :  1243
 total energy-change (2. order) :-0.3515856E-04  (-0.5929831E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0883928 magnetization 

  free energy =  -0.179944059196E+04  energy without entropy=  -0.179944037745E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5847: real time      0.5883
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.44059196 eV

  energy  without entropy=    -1799.44037745  energy(sigma->0) =    -1799.44048470
 
 d Force =-0.9376973E-01[-0.156E+00,-0.320E-01]  d Energy =-0.9343012E-01-0.340E-03
 d Force =-0.1243185E+01[-0.152E+01,-0.968E+00]  d Ewald  =-0.1243201E+01 0.159E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0766: real time      0.0821


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.861912    1.061202
  FORCE total and by dimension   18.380553    2.402466
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.440592  see above
  kinetic energy EKIN   =        11.116864
  kin. lattice  EKIN_LAT=         0.000000  (temperature  287.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.323728 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1890: real time      0.2028
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135943.96 KBytes
  max/ min on nodes  :       7000.09       4333.34

    ORTHCH:  cpu time      0.2237: real time      0.2252
     LOOP+:  cpu time      8.5306: real time      8.6169


--------------------------------------- Iteration    887(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      3.0649: real time      3.1042
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.1894: real time      3.2296

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.1082068E+00  (-0.3031455E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0879502 magnetization 

  free energy =  -0.179933234999E+04  energy without entropy=  -0.179933211727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0834: real time      0.0839
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2275: real time      0.2290
  RMM-DIIS:  cpu time      1.0336: real time      1.0408
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4658: real time      1.4757

 eigenvalue-minimisations  :  1524
 total energy-change (2. order) :-0.2148272E-02  (-0.2260003E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0874349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6187
  0.6187

  free energy =  -0.179933449827E+04  energy without entropy=  -0.179933426443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.2487: real time      1.2589
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6575: real time      1.6706

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5926078E-03  (-0.5924230E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0871178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6756
  0.6756  0.6756

  free energy =  -0.179933509087E+04  energy without entropy=  -0.179933485900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2276: real time      0.2290
  RMM-DIIS:  cpu time      0.9275: real time      0.9347
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2838: real time      1.2932

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.3659680E-04  (-0.6233828E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0871178 magnetization 

  free energy =  -0.179933512747E+04  energy without entropy=  -0.179933489685E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5827: real time      0.5861
    FORCOR:  cpu time      0.0998: 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  =     -1799.33512747 eV

  energy  without entropy=    -1799.33489685  energy(sigma->0) =    -1799.33501216
 
 d Force =-0.1057980E+00[-0.166E+00,-0.452E-01]  d Energy =-0.1054645E+00-0.333E-03
 d Force =-0.1221701E+01[-0.149E+01,-0.953E+00]  d Ewald  =-0.1221705E+01 0.384E-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     2.937896    1.071351
  FORCE total and by dimension   18.556343    2.412520
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.335127  see above
  kinetic energy EKIN   =        11.011414
  kin. lattice  EKIN_LAT=         0.000000  (temperature  284.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.323714 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.2040: real time      0.2157
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135941.51 KBytes
  max/ min on nodes  :       7001.09       4330.74

    ORTHCH:  cpu time      0.2571: real time      0.2585
     LOOP+:  cpu time      8.9842: real time      9.0810


--------------------------------------- Iteration    888(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1034: real time      0.1041
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7583: real time      2.7780
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.9273: real time      2.9479

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1142462E+00  (-0.3616337E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0869614 magnetization 

  free energy =  -0.179922084468E+04  energy without entropy=  -0.179922058816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.0270: real time      1.0341
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4394: real time      1.4492

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1859115E-02  (-0.1984204E-02)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0868523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6532
  0.6532

  free energy =  -0.179922270379E+04  energy without entropy=  -0.179922243597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0659: real time      0.0676
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      1.2256: real time      1.2341
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6421: real time      1.6544

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.4889538E-03  (-0.4861341E-03)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0867728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7072
  0.7072  0.7072

  free energy =  -0.179922319275E+04  energy without entropy=  -0.179922292778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2287: real time      0.2302
  RMM-DIIS:  cpu time      0.8694: real time      0.8761
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0075: real time      0.0076
    --------------------------------------------
      LOOP:  cpu time      1.2340: real time      1.2430

 eigenvalue-minimisations  :  1239
 total energy-change (2. order) :-0.2955181E-04  (-0.5736913E-04)
 number of electron    1200.0000003 magnetization 
 augmentation part      -32.0867728 magnetization 

  free energy =  -0.179922322230E+04  energy without entropy=  -0.179922296138E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0559: real time      0.0562
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5826: real time      0.5861
    FORCOR:  cpu time      0.1009: real time      0.1014
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.22322230 eV

  energy  without entropy=    -1799.22296138  energy(sigma->0) =    -1799.22309184
 
 d Force =-0.1122579E+00[-0.171E+00,-0.532E-01]  d Energy =-0.1119052E+00-0.353E-03
 d Force =-0.1168630E+01[-0.143E+01,-0.907E+00]  d Ewald  =-0.1168615E+01-0.150E-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     2.995932    1.082647
  FORCE total and by dimension   18.751996    2.404434
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.223222  see above
  kinetic energy EKIN   =        10.899548
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.323674 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1898: real time      0.2021
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135941.87 KBytes
  max/ min on nodes  :       7000.62       4332.90

    ORTHCH:  cpu time      0.2236: real time      0.2250
     LOOP+:  cpu time      8.5882: real time      8.6624


--------------------------------------- Iteration    889(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0126: real time      0.0126
     EDDAV:  cpu time      2.7372: real time      2.7579
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8629: real time      2.8844

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1143669E+00  (-0.3048101E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0875650 magnetization 

  free energy =  -0.179910882583E+04  energy without entropy=  -0.179910851997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0824: real time      0.0830
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2358: real time      0.2373
  RMM-DIIS:  cpu time      1.0260: real time      1.0329
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4661: real time      1.4757

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1725927E-02  (-0.1852350E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0867395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6378
  0.6378

  free energy =  -0.179911055176E+04  energy without entropy=  -0.179911024176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2367: real time      0.2385
  RMM-DIIS:  cpu time      1.2304: real time      1.2393
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6493: real time      1.6612

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4492172E-03  (-0.4504352E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0861583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7276
  0.7276  0.7276

  free energy =  -0.179911100098E+04  energy without entropy=  -0.179911069394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2348: real time      0.2364
  RMM-DIIS:  cpu time      0.8650: real time      0.8711
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2280: real time      1.2365

 eigenvalue-minimisations  :  1231
 total energy-change (2. order) :-0.2483490E-04  (-0.5463381E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0861583 magnetization 

  free energy =  -0.179911102581E+04  energy without entropy=  -0.179911072134E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0511
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.5842: real time      0.5876
    FORCOR:  cpu time      0.1010: real time      0.1013
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.11102581 eV

  energy  without entropy=    -1799.11072134  energy(sigma->0) =    -1799.11087358
 
 d Force =-0.1125072E+00[-0.170E+00,-0.550E-01]  d Energy =-0.1121965E+00-0.311E-03
 d Force =-0.1081928E+01[-0.134E+01,-0.828E+00]  d Ewald  =-0.1081899E+01-0.288E-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     3.025838    1.094453
  FORCE total and by dimension   18.956474    2.389752
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.111026  see above
  kinetic energy EKIN   =        10.787456
  kin. lattice  EKIN_LAT=         0.000000  (temperature  279.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.323569 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.004
    WAVPRE:  cpu time      0.1884: real time      0.2008
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135937.12 KBytes
  max/ min on nodes  :       7001.33       4332.39

    ORTHCH:  cpu time      0.2257: real time      0.2269
     LOOP+:  cpu time      8.5494: real time      8.6237


--------------------------------------- Iteration    890(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7775: real time      2.7976
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9015: real time      2.9226

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1082200E+00  (-0.2969587E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0873036 magnetization 

  free energy =  -0.179900278102E+04  energy without entropy=  -0.179900241781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2309: real time      0.2324
  RMM-DIIS:  cpu time      1.0267: real time      1.0338
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.4393: real time      1.4490

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1715000E-02  (-0.1827708E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0869285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6681
  0.6681

  free energy =  -0.179900449603E+04  energy without entropy=  -0.179900412082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0698: real time      0.0702
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2683: real time      0.2700
  RMM-DIIS:  cpu time      1.2183: real time      1.2268
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6771: real time      1.6885

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4629861E-03  (-0.4607921E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0865538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7175
  0.7175  0.7175

  free energy =  -0.179900495901E+04  energy without entropy=  -0.179900458790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2305: real time      0.2320
  RMM-DIIS:  cpu time      0.8567: real time      0.8625
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2155: real time      1.2236

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.2926244E-04  (-0.5381241E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0865538 magnetization 

  free energy =  -0.179900498827E+04  energy without entropy=  -0.179900462126E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5834: real time      0.5866
    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  =     -1799.00498827 eV

  energy  without entropy=    -1799.00462126  energy(sigma->0) =    -1799.00480476
 
 d Force =-0.1063412E+00[-0.162E+00,-0.504E-01]  d Energy =-0.1060375E+00-0.304E-03
 d Force =-0.9612066E+00[-0.121E+01,-0.715E+00]  d Ewald  =-0.9611624E+00-0.442E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.029352    1.105980
  FORCE total and by dimension   19.156132    2.461379
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.004988  see above
  kinetic energy EKIN   =        10.681528
  kin. lattice  EKIN_LAT=         0.000000  (temperature  276.37 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.323460 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   287.497
 mean temperature <T/S>/<1/S>  :   287.497

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.005
    WAVPRE:  cpu time      0.1908: real time      0.2627
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135942.34 KBytes
  max/ min on nodes  :       7002.66       4332.46

    ORTHCH:  cpu time      0.2272: real time      0.2286
     LOOP+:  cpu time      8.5811: real time      8.7134


--------------------------------------- Iteration    891(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0130: real time      0.0130
     EDDAV:  cpu time      2.7834: real time      2.8055
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9100: real time      2.9330

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.9604442E-01  (-0.3451136E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0883242 magnetization 

  free energy =  -0.179890891459E+04  energy without entropy=  -0.179890846290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0618
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.0600: real time      1.0676
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4731: real time      1.4842

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1996749E-02  (-0.2092166E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0874238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6646
  0.6646

  free energy =  -0.179891091134E+04  energy without entropy=  -0.179891045540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0592
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2308: real time      0.2327
  RMM-DIIS:  cpu time      1.2980: real time      1.3070
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.7068: real time      1.7190

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.5437769E-03  (-0.5383771E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0868337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6793
  0.6793  0.6793

  free energy =  -0.179891145512E+04  energy without entropy=  -0.179891100139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0867: real time      0.0872
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.8597: real time      0.8660
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2450: real time      1.2538

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.3749709E-04  (-0.5825980E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0868337 magnetization 

  free energy =  -0.179891149262E+04  energy without entropy=  -0.179891104141E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5840: real time      0.5874
    FORCOR:  cpu time      0.1011: real time      0.1014
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.91149262 eV

  energy  without entropy=    -1798.91104141  energy(sigma->0) =    -1798.91126701
 
 d Force =-0.9383556E-01[-0.148E+00,-0.393E-01]  d Energy =-0.9349566E-01-0.340E-03
 d Force =-0.8084776E+00[-0.105E+01,-0.570E+00]  d Ewald  =-0.8084290E+00-0.486E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0751: real time      0.0758


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.010923    1.116797
  FORCE total and by dimension   19.343486    2.655862
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.911493  see above
  kinetic energy EKIN   =        10.588081
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.323411 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1891: real time      0.2012
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135940.13 KBytes
  max/ min on nodes  :       7002.05       4330.49

    ORTHCH:  cpu time      0.2224: real time      0.2236
     LOOP+:  cpu time      8.6736: real time      8.7516


--------------------------------------- Iteration    892(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      2.8384: real time      2.8592
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.9617: real time      2.9834

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.7738950E-01  (-0.3289701E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0880699 magnetization 

  free energy =  -0.179883406562E+04  energy without entropy=  -0.179883350128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2339: real time      0.2356
  RMM-DIIS:  cpu time      1.0257: real time      1.0327
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4414: real time      1.4512

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1820705E-02  (-0.1897055E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0878492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6436
  0.6436

  free energy =  -0.179883588632E+04  energy without entropy=  -0.179883530957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2318: real time      0.2333
  RMM-DIIS:  cpu time      1.2432: real time      1.2599
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6550: real time      1.6742

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.5161489E-03  (-0.5132798E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0876791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6369
  0.6369  0.6369

  free energy =  -0.179883640247E+04  energy without entropy=  -0.179883583102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2313: real time      0.2328
  RMM-DIIS:  cpu time      0.8641: real time      0.8740
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2232: real time      1.2356

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.3709115E-04  (-0.5378503E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0876791 magnetization 

  free energy =  -0.179883643956E+04  energy without entropy=  -0.179883587100E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0520
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5836: real time      0.5870
    FORCOR:  cpu time      0.1017: 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  =     -1798.83643956 eV

  energy  without entropy=    -1798.83587100  energy(sigma->0) =    -1798.83615528
 
 d Force =-0.7536641E-01[-0.128E+00,-0.223E-01]  d Energy =-0.7505305E-01-0.313E-03
 d Force =-0.6278729E+00[-0.860E+00,-0.396E+00]  d Ewald  =-0.6278285E+00-0.444E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.966080    1.126088
  FORCE total and by dimension   19.504418    2.837846
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.836440  see above
  kinetic energy EKIN   =        10.513054
  kin. lattice  EKIN_LAT=         0.000000  (temperature  272.01 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.323385 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.1872: real time      0.1996
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135941.71 KBytes
  max/ min on nodes  :       6999.84       4330.95

    ORTHCH:  cpu time      0.2255: real time      0.2268
     LOOP+:  cpu time      8.6232: real time      8.7096


--------------------------------------- Iteration    893(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.7155: real time      2.7363
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8406: real time      2.8623

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5355510E-01  (-0.3252506E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0892429 magnetization 

  free energy =  -0.179878284737E+04  energy without entropy=  -0.179878212005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2330: real time      0.2353
  RMM-DIIS:  cpu time      1.0225: real time      1.0305
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4365: real time      1.4479

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1734734E-02  (-0.1831021E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0886422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6346
  0.6346

  free energy =  -0.179878458210E+04  energy without entropy=  -0.179878385613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0638
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2310: real time      0.2329
  RMM-DIIS:  cpu time      1.2641: real time      1.2733
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6751: real time      1.6907

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4614258E-03  (-0.4611992E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0882411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6796
  0.6796  0.6796

  free energy =  -0.179878504353E+04  energy without entropy=  -0.179878431968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      0.8694: real time      0.8760
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2290: real time      1.2379

 eigenvalue-minimisations  :  1232
 total energy-change (2. order) :-0.3111901E-04  (-0.5426454E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0882411 magnetization 

  free energy =  -0.179878507465E+04  energy without entropy=  -0.179878435213E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5836: real time      0.5873
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.78507465 eV

  energy  without entropy=    -1798.78435213  energy(sigma->0) =    -1798.78471339
 
 d Force =-0.5163917E-01[-0.104E+00, 0.303E-03]  d Energy =-0.5136492E-01-0.274E-03
 d Force =-0.4254783E+00[-0.653E+00,-0.198E+00]  d Ewald  =-0.4254269E+00-0.514E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.174990    1.133425
  FORCE total and by dimension   19.631502    3.007686
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.785075  see above
  kinetic energy EKIN   =        10.461686
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.323388 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.006
    WAVPRE:  cpu time      0.2239: real time      0.2370
    FEWALD:  cpu time      0.0080: real time      0.0080

 real space projection operators:
  total allocation   :     135936.38 KBytes
  max/ min on nodes  :       7000.80       4331.17

    ORTHCH:  cpu time      0.2367: real time      0.2385
     LOOP+:  cpu time      8.5707: real time      8.6528


--------------------------------------- Iteration    894(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
     EDDAV:  cpu time      2.7282: real time      2.7489
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8500: real time      2.8717

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.2534964E-01  (-0.2537460E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0896910 magnetization 

  free energy =  -0.179875969388E+04  energy without entropy=  -0.179875876712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0808: real time      0.0816
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2327: real time      0.2343
  RMM-DIIS:  cpu time      1.0288: real time      1.0363
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4633: real time      1.4737

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1496468E-02  (-0.1602851E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0896198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6289
  0.6289

  free energy =  -0.179876119035E+04  energy without entropy=  -0.179876025382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2966: real time      0.2990
  RMM-DIIS:  cpu time      1.2573: real time      1.2675
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7333: real time      1.7471

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4187875E-03  (-0.4194141E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0895431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7278
  0.7278  0.7278

  free energy =  -0.179876160914E+04  energy without entropy=  -0.179876067512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2443: real time      0.2458
  RMM-DIIS:  cpu time      0.8478: real time      0.8564
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2213: real time      1.2323

 eigenvalue-minimisations  :  1191
 total energy-change (2. order) :-0.2206284E-04  (-0.4794313E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0895431 magnetization 

  free energy =  -0.179876163120E+04  energy without entropy=  -0.179876070012E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6072: real time      0.6105
    FORCOR:  cpu time      0.1026: real time      0.1031
    FORHAR:  cpu time      0.0494: real time      0.0524
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.76163120 eV

  energy  without entropy=    -1798.76070012  energy(sigma->0) =    -1798.76116566
 
 d Force =-0.2370444E-01[-0.747E-01, 0.273E-01]  d Energy =-0.2344344E-01-0.261E-03
 d Force =-0.2090989E+00[-0.434E+00, 0.155E-01]  d Ewald  =-0.2090594E+00-0.395E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.375464    1.138272
  FORCE total and by dimension   19.715443    3.159952
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.761631  see above
  kinetic energy EKIN   =        10.438165
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.08 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.323466 eV

  maximum distance moved by ions :      0.93E-03

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1839: real time      0.2280
    FEWALD:  cpu time      0.0079: real time      0.0080

 real space projection operators:
  total allocation   :     135929.61 KBytes
  max/ min on nodes  :       7001.07       4330.16

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.6279: real time      8.7417


--------------------------------------- Iteration    895(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7937: real time      2.8145
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9177: real time      2.9395

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.5138063E-02  (-0.2473116E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0913055 magnetization 

  free energy =  -0.179876674720E+04  energy without entropy=  -0.179876553746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2324: real time      0.2341
  RMM-DIIS:  cpu time      1.0249: real time      1.0319
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4373: real time      1.4471

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1571903E-02  (-0.1680741E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0909151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6493
  0.6493

  free energy =  -0.179876831911E+04  energy without entropy=  -0.179876712381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0621
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2308: real time      0.2326
  RMM-DIIS:  cpu time      1.2220: real time      1.2311
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6334: real time      1.6472

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4392052E-03  (-0.4407160E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0905832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7208
  0.7208  0.7208

  free energy =  -0.179876875831E+04  energy without entropy=  -0.179876755894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      0.8616: real time      0.8680
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2220: real time      1.2309

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.2261472E-04  (-0.4731732E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0905832 magnetization 

  free energy =  -0.179876878093E+04  energy without entropy=  -0.179876758005E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5816: real time      0.5851
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.76878093 eV

  energy  without entropy=    -1798.76758005  energy(sigma->0) =    -1798.76818049
 
 d Force = 0.6908475E-02[-0.438E-01, 0.576E-01]  d Energy = 0.7149723E-02-0.241E-03
 d Force = 0.1185948E-01[-0.212E+00, 0.236E+00]  d Ewald  = 0.1189592E-01-0.364E-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     3.554314    1.140408
  FORCE total and by dimension   19.752449    3.290842
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.768781  see above
  kinetic energy EKIN   =        10.445158
  kin. lattice  EKIN_LAT=         0.000000  (temperature  270.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.323623 eV

  maximum distance moved by ions :      0.96E-03

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.1888: real time      0.2040
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135935.20 KBytes
  max/ min on nodes  :       7005.57       4328.34

    ORTHCH:  cpu time      0.2224: real time      0.2237
     LOOP+:  cpu time      8.5479: real time      8.6284


--------------------------------------- Iteration    896(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.9028: real time      2.9244
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.0262: real time      3.0486

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.3704143E-01  (-0.2258358E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0919327 magnetization 

  free energy =  -0.179880579974E+04  energy without entropy=  -0.179880424585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0943: real time      0.0949
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2297
  RMM-DIIS:  cpu time      1.0255: real time      1.0327
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0516: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4701: real time      1.4802

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1438281E-02  (-0.1516384E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0919858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6509
  0.6509

  free energy =  -0.179880723802E+04  energy without entropy=  -0.179880568719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.2304: real time      1.2402
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6397: real time      1.6522

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.4219449E-03  (-0.4229134E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0919382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6775
  0.6775  0.6775

  free energy =  -0.179880765997E+04  energy without entropy=  -0.179880611020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.8526: real time      0.8587
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2106: real time      1.2192

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.2374322E-04  (-0.4250120E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0919382 magnetization 

  free energy =  -0.179880768371E+04  energy without entropy=  -0.179880613309E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0498: real time      0.0501
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5808: real time      0.5843
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0495: real time      0.0530
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.80768371 eV

  energy  without entropy=    -1798.80613309  energy(sigma->0) =    -1798.80690840
 
 d Force = 0.3861640E-01[-0.120E-01, 0.892E-01]  d Energy = 0.3890278E-01-0.286E-03
 d Force = 0.2270403E+00[ 0.164E-02, 0.452E+00]  d Ewald  = 0.2270676E+00-0.273E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.702171    1.139509
  FORCE total and by dimension   19.736866    3.394754
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.807684  see above
  kinetic energy EKIN   =        10.483750
  kin. lattice  EKIN_LAT=         0.000000  (temperature  271.26 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.323934 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1846: real time      0.2242
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135926.59 KBytes
  max/ min on nodes  :       7004.18       4329.27

    ORTHCH:  cpu time      0.2225: real time      0.2239
     LOOP+:  cpu time      8.6775: real time      8.7839


--------------------------------------- Iteration    897(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.7994: real time      2.8199
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9237: real time      2.9452

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.6834744E-01  (-0.2666380E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0932240 magnetization 

  free energy =  -0.179887600741E+04  energy without entropy=  -0.179887400827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      1.0792: real time      1.0866
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0497: real time      0.0502
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4910: real time      1.5014

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1443901E-02  (-0.1530328E-02)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0931506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6805
  0.6805

  free energy =  -0.179887745131E+04  energy without entropy=  -0.179887548664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2312: real time      0.2331
  RMM-DIIS:  cpu time      1.2296: real time      1.2386
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6426: real time      1.6546

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3761824E-03  (-0.3759781E-03)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0931174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6946
  0.6946  0.6946

  free energy =  -0.179887782749E+04  energy without entropy=  -0.179887584788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2302: real time      0.2317
  RMM-DIIS:  cpu time      0.8350: real time      0.8411
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.1945: real time      1.2029

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.2367475E-04  (-0.4275713E-04)
 number of electron    1199.9999980 magnetization 
 augmentation part      -32.0931174 magnetization 

  free energy =  -0.179887785116E+04  energy without entropy=  -0.179887587058E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5829: real time      0.5862
    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  =     -1798.87785116 eV

  energy  without entropy=    -1798.87587058  energy(sigma->0) =    -1798.87686087
 
 d Force = 0.6990988E-01[ 0.190E-01, 0.121E+00]  d Energy = 0.7016745E-01-0.258E-03
 d Force = 0.4257944E+00[ 0.196E+00, 0.655E+00]  d Ewald  = 0.4258063E+00-0.119E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.815424    1.135668
  FORCE total and by dimension   19.670354    3.469644
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.877851  see above
  kinetic energy EKIN   =        10.553529
  kin. lattice  EKIN_LAT=         0.000000  (temperature  273.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.324322 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1898: real time      0.2012
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135933.07 KBytes
  max/ min on nodes  :       7006.64       4329.77

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.5941: real time      8.6680


--------------------------------------- Iteration    898(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8438: real time      2.8679
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0497: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9671: real time      2.9921

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.9751706E-01  (-0.2138752E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0939838 magnetization 

  free energy =  -0.179897534455E+04  energy without entropy=  -0.179897282780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0864
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2629: real time      0.2644
  RMM-DIIS:  cpu time      1.0250: real time      1.0320
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4948: real time      1.5052

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1420026E-02  (-0.1498513E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0944808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6506
  0.6506

  free energy =  -0.179897676457E+04  energy without entropy=  -0.179897423554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.3171: real time      0.3188
  RMM-DIIS:  cpu time      1.2231: real time      1.2319
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.7201: real time      1.7318

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.3892729E-03  (-0.3905592E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0945820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6305
  0.6305  0.6305

  free energy =  -0.179897715384E+04  energy without entropy=  -0.179897463351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      0.8407: real time      0.8469
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2000: real time      1.2085

 eigenvalue-minimisations  :  1165
 total energy-change (2. order) :-0.2500729E-04  (-0.4181936E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.0945820 magnetization 

  free energy =  -0.179897717885E+04  energy without entropy=  -0.179897465719E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5824: real time      0.5860
    FORCOR:  cpu time      0.1126: real time      0.1144
    FORHAR:  cpu time      0.0723: real time      0.0725
    MIXING:  cpu time      0.0014: real time      0.0014
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1798.97717885 eV

  energy  without entropy=    -1798.97465719  energy(sigma->0) =    -1798.97591802
 
 d Force = 0.9907274E-01[ 0.474E-01, 0.151E+00]  d Energy = 0.9932769E-01-0.255E-03
 d Force = 0.5975052E+00[ 0.362E+00, 0.833E+00]  d Ewald  = 0.5975153E+00-0.101E-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     3.879415    1.128698
  FORCE total and by dimension   19.549630    3.505781
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1798.977179  see above
  kinetic energy EKIN   =        10.652362
  kin. lattice  EKIN_LAT=         0.000000  (temperature  275.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.324817 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1853: real time      0.2293
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135932.25 KBytes
  max/ min on nodes  :       7007.63       4328.38

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.7527: real time      8.8642


--------------------------------------- Iteration    899(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7113: real time      2.7330
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8350: real time      2.8577

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.1227410E+00  (-0.2622752E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0953504 magnetization 

  free energy =  -0.179909989481E+04  energy without entropy=  -0.179909670697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2306: real time      0.2323
  RMM-DIIS:  cpu time      1.0204: real time      1.0277
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0516
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4319: real time      1.4421

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1499763E-02  (-0.1604212E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0956929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6335
  0.6335

  free energy =  -0.179910139457E+04  energy without entropy=  -0.179909828550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2305: real time      0.2323
  RMM-DIIS:  cpu time      1.2270: real time      1.2443
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6390: real time      1.6593

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.3851603E-03  (-0.3879178E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0959145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6879
  0.6879  0.6879

  free energy =  -0.179910177973E+04  energy without entropy=  -0.179909863524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2302: real time      0.2319
  RMM-DIIS:  cpu time      0.8350: real time      0.8412
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.1935: real time      1.2022

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1981799E-04  (-0.4508980E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0959145 magnetization 

  free energy =  -0.179910179955E+04  energy without entropy=  -0.179909866344E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5858: real time      0.5893
    FORCOR:  cpu time      0.1020: 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  =     -1799.10179955 eV

  energy  without entropy=    -1799.09866344  energy(sigma->0) =    -1799.10023150
 
 d Force = 0.1243785E+00[ 0.715E-01, 0.177E+00]  d Energy = 0.1246207E+00-0.242E-03
 d Force = 0.7324348E+00[ 0.488E+00, 0.977E+00]  d Ewald  = 0.7324389E+00-0.411E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0769


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.899243    1.119028
  FORCE total and by dimension   19.382138    3.507248
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.101800  see above
  kinetic energy EKIN   =        10.776407
  kin. lattice  EKIN_LAT=         0.000000  (temperature  278.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.325393 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1882: real time      0.2006
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135933.88 KBytes
  max/ min on nodes  :       7009.41       4326.95

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.4417: real time      8.5263


--------------------------------------- Iteration    900(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7896: real time      2.8104
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0498: real time      0.0502
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9132: real time      2.9350

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1426128E+00  (-0.2214297E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0961859 magnetization 

  free energy =  -0.179924439249E+04  energy without entropy=  -0.179924054851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2351: real time      0.2366
  RMM-DIIS:  cpu time      1.0258: real time      1.0336
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4426: real time      1.4532

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1495832E-02  (-0.1637142E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0972957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6525
  0.6525

  free energy =  -0.179924588832E+04  energy without entropy=  -0.179924197838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0644
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2334: real time      0.2350
  RMM-DIIS:  cpu time      1.2790: real time      1.2880
    ORTHCH:  cpu time      0.0597: real time      0.0602
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6955: real time      1.7122

 eigenvalue-minimisations  :  1821
 total energy-change (2. order) :-0.4395090E-03  (-0.4445734E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0975905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7414
  0.7414  0.7414

  free energy =  -0.179924632783E+04  energy without entropy=  -0.179924245949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2334: real time      0.2350
  RMM-DIIS:  cpu time      0.8505: real time      0.8567
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2121: real time      1.2208

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.1475521E-04  (-0.4622756E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0975905 magnetization 

  free energy =  -0.179924634259E+04  energy without entropy=  -0.179924244324E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0507: real time      0.0508
    FORNL :  cpu time      0.6018: real time      0.6053
    FORCOR:  cpu time      0.1006: real time      0.1012
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.24634259 eV

  energy  without entropy=    -1799.24244324  energy(sigma->0) =    -1799.24439291
 
 d Force = 0.1442936E+00[ 0.899E-01, 0.199E+00]  d Energy = 0.1445430E+00-0.249E-03
 d Force = 0.8223644E+00[ 0.568E+00, 0.108E+01]  d Ewald  = 0.8223711E+00-0.668E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.867499    1.106704
  FORCE total and by dimension   19.168669    3.468309
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.246343  see above
  kinetic energy EKIN   =        10.920283
  kin. lattice  EKIN_LAT=         0.000000  (temperature  282.55 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.326060 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   273.830
 mean temperature <T/S>/<1/S>  :   273.830

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.993
    WAVPRE:  cpu time      0.1944: real time      0.2122
    FEWALD:  cpu time      0.0078: real time      0.0079

 real space projection operators:
  total allocation   :     135941.38 KBytes
  max/ min on nodes  :       7010.57       4326.04

    ORTHCH:  cpu time      0.2230: real time      0.2245
     LOOP+:  cpu time      8.6430: real time      8.7297


--------------------------------------- Iteration    901(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6866: real time      2.7061
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8099: real time      2.8303

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1557831E+00  (-0.3016632E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0985405 magnetization 

  free energy =  -0.179940211095E+04  energy without entropy=  -0.179939731016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0860: real time      0.0866
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2310: real time      0.2325
  RMM-DIIS:  cpu time      1.0582: real time      1.0676
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4960: real time      1.5081

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1629913E-02  (-0.1776176E-02)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0984186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6788
  0.6788

  free energy =  -0.179940374086E+04  energy without entropy=  -0.179939925976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2311: real time      0.2360
  RMM-DIIS:  cpu time      1.2590: real time      1.2682
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6708: real time      1.6860

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4504161E-03  (-0.4495299E-03)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0990576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6966
  0.6966  0.6966

  free energy =  -0.179940419128E+04  energy without entropy=  -0.179939949341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2323: real time      0.2339
  RMM-DIIS:  cpu time      0.9078: real time      0.9148
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2680: real time      1.2774

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2562860E-04  (-0.5128868E-04)
 number of electron    1199.9999987 magnetization 
 augmentation part      -32.0990576 magnetization 

  free energy =  -0.179940421691E+04  energy without entropy=  -0.179939964736E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5815: real time      0.5850
    FORCOR:  cpu time      0.1016: real time      0.1020
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.40421691 eV

  energy  without entropy=    -1799.39964736  energy(sigma->0) =    -1799.40193213
 
 d Force = 0.1576209E+00[ 0.101E+00, 0.214E+00]  d Energy = 0.1578743E+00-0.253E-03
 d Force = 0.8611770E+00[ 0.595E+00, 0.113E+01]  d Ewald  = 0.8611800E+00-0.300E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0774: 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     3.783988    1.092308
  FORCE total and by dimension   18.919336    3.389136
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.404217  see above
  kinetic energy EKIN   =        11.077428
  kin. lattice  EKIN_LAT=         0.000000  (temperature  286.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.326789 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1871: real time      0.1998
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135946.24 KBytes
  max/ min on nodes  :       7011.98       4328.19

    ORTHCH:  cpu time      0.2239: real time      0.2251
     LOOP+:  cpu time      8.5828: real time      8.6648


--------------------------------------- Iteration    902(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0876: real time      0.0883
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8114: real time      2.8316
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9626: real time      2.9841

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1613968E+00  (-0.2993105E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.0983745 magnetization 

  free energy =  -0.179956558805E+04  energy without entropy=  -0.179956031041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0614: real time      0.0619
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2312: real time      0.2328
  RMM-DIIS:  cpu time      1.0289: real time      1.0359
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4432: real time      1.4530

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1820784E-02  (-0.1929566E-02)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1009094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6773
  0.6773

  free energy =  -0.179956740884E+04  energy without entropy=  -0.179956153166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      1.2357: real time      1.2447
    ORTHCH:  cpu time      0.0567: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0011: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.6454: real time      1.6581

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4885679E-03  (-0.4882047E-03)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1003249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5488
  0.5488  0.5488

  free energy =  -0.179956789741E+04  energy without entropy=  -0.179956249324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      0.8569: real time      0.8629
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2146: real time      1.2233

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.3844457E-04  (-0.5203448E-04)
 number of electron    1199.9999992 magnetization 
 augmentation part      -32.1003249 magnetization 

  free energy =  -0.179956793585E+04  energy without entropy=  -0.179956233051E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5846: real time      0.5880
    FORCOR:  cpu time      0.0999: real time      0.1004
    FORHAR:  cpu time      0.0496: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.56793585 eV

  energy  without entropy=    -1799.56233051  energy(sigma->0) =    -1799.56513318
 
 d Force = 0.1634437E+00[ 0.105E+00, 0.222E+00]  d Energy = 0.1637189E+00-0.275E-03
 d Force = 0.8450677E+00[ 0.567E+00, 0.112E+01]  d Ewald  = 0.8450735E+00-0.579E-05


--------------------------------------------------------------------------------------------------------


    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     3.656143    1.076410
  FORCE total and by dimension   18.643963    3.275281
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.567936  see above
  kinetic energy EKIN   =        11.240361
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.327575 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.989
    WAVPRE:  cpu time      0.1907: real time      0.2023
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135942.09 KBytes
  max/ min on nodes  :       7012.73       4330.46

    ORTHCH:  cpu time      0.2259: real time      0.2272
     LOOP+:  cpu time      8.6119: real time      8.6871


--------------------------------------- Iteration    903(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.8102: real time      2.8311
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9334: real time      2.9552

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.1591755E+00  (-0.2729860E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1017206 magnetization 

  free energy =  -0.179972707292E+04  energy without entropy=  -0.179972046534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0843: real time      0.0848
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2294: real time      0.2309
  RMM-DIIS:  cpu time      1.0317: real time      1.0390
    ORTHCH:  cpu time      0.0562: real time      0.0564
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4672: real time      1.4771

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1809907E-02  (-0.1938868E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1008897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6433
  0.6433

  free energy =  -0.179972888283E+04  energy without entropy=  -0.179972297206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2304: real time      0.2320
  RMM-DIIS:  cpu time      1.2303: real time      1.2395
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0014: real time      0.0014
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6407: real time      1.6528

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.5094523E-03  (-0.5199823E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1025181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5024
  0.5024  0.5024

  free energy =  -0.179972939228E+04  energy without entropy=  -0.179972288087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      0.8603: real time      0.8665
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2195: real time      1.2282

 eigenvalue-minimisations  :  1222
 total energy-change (2. order) :-0.3303796E-04  (-0.5069050E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.1025181 magnetization 

  free energy =  -0.179972942532E+04  energy without entropy=  -0.179972316457E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5819: real time      0.5856
    FORCOR:  cpu time      0.1029: real time      0.1033
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.72942532 eV

  energy  without entropy=    -1799.72316457  energy(sigma->0) =    -1799.72629495
 
 d Force = 0.1611870E+00[ 0.101E+00, 0.221E+00]  d Energy = 0.1614895E+00-0.302E-03
 d Force = 0.7735987E+00[ 0.483E+00, 0.106E+01]  d Ewald  = 0.7736140E+00-0.153E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.485627    1.059914
  FORCE total and by dimension   18.358255    3.127241
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.729425  see above
  kinetic energy EKIN   =        11.401042
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.328383 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1821: real time      0.2571
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135946.95 KBytes
  max/ min on nodes  :       7014.69       4329.88

    ORTHCH:  cpu time      0.2643: real time      0.2657
     LOOP+:  cpu time      8.6362: real time      8.7743


--------------------------------------- Iteration    904(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8060: real time      2.8268
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9304: real time      2.9521

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1487920E+00  (-0.3431733E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1017855 magnetization 

  free energy =  -0.179987818430E+04  energy without entropy=  -0.179987122640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0715: real time      0.0721
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2311: real time      0.2326
  RMM-DIIS:  cpu time      1.0241: real time      1.0317
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0523
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4494: real time      1.4596

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1882549E-02  (-0.2104129E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1046370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6875
  0.6875

  free energy =  -0.179988006685E+04  energy without entropy=  -0.179987236323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2313: real time      0.2354
  RMM-DIIS:  cpu time      1.2353: real time      1.2440
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.6478: real time      1.6618

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4978032E-03  (-0.5035423E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1031568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5294
  0.5294  0.5294

  free energy =  -0.179988056466E+04  energy without entropy=  -0.179987368744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2289: real time      0.2303
  RMM-DIIS:  cpu time      0.8725: real time      0.8785
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2303: real time      1.2388

 eigenvalue-minimisations  :  1238
 total energy-change (2. order) :-0.3267451E-04  (-0.5840159E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.1031568 magnetization 

  free energy =  -0.179988059733E+04  energy without entropy=  -0.179987326598E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5856: real time      0.5890
    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  =     -1799.88059733 eV

  energy  without entropy=    -1799.87326598  energy(sigma->0) =    -1799.87693165
 
 d Force = 0.1509026E+00[ 0.888E-01, 0.213E+00]  d Energy = 0.1511720E+00-0.269E-03
 d Force = 0.6490087E+00[ 0.347E+00, 0.951E+00]  d Ewald  = 0.6490214E+00-0.127E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.279893    1.043569
  FORCE total and by dimension   18.075146    2.949664
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.880597  see above
  kinetic energy EKIN   =        11.551470
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.329127 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.987
    WAVPRE:  cpu time      0.1897: real time      0.2012
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135947.45 KBytes
  max/ min on nodes  :       7010.27       4328.17

    ORTHCH:  cpu time      0.2259: real time      0.2273
     LOOP+:  cpu time      8.6047: real time      8.6980


--------------------------------------- Iteration    905(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0828: real time      0.0835
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      3.3376: real time      3.3612
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      3.4860: real time      3.5105

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1312496E+00  (-0.2482850E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1048613 magnetization 

  free energy =  -0.180001181426E+04  energy without entropy=  -0.180000372652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0613: real time      0.0624
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2908: real time      0.2925
  RMM-DIIS:  cpu time      1.0630: real time      1.0708
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5350: real time      1.5462

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1691615E-02  (-0.1962507E-02)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1039467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6944
  0.6944

  free energy =  -0.180001350588E+04  energy without entropy=  -0.180000609956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2299: real time      0.2315
  RMM-DIIS:  cpu time      1.2188: real time      1.2280
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0520: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6308: real time      1.6427

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4568008E-03  (-0.4705095E-03)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1060523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5268
  0.5268  0.5268

  free energy =  -0.180001396268E+04  energy without entropy=  -0.180000572287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0597
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      0.9243: real time      0.9309
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2811: real time      1.2901

 eigenvalue-minimisations  :  1235
 total energy-change (2. order) :-0.2691754E-04  (-0.5677570E-04)
 number of electron    1200.0000007 magnetization 
 augmentation part      -32.1060523 magnetization 

  free energy =  -0.180001398959E+04  energy without entropy=  -0.180000624200E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5825: real time      0.5868
    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  =     -1800.01398959 eV

  energy  without entropy=    -1800.00624200  energy(sigma->0) =    -1800.01011580
 
 d Force = 0.1331488E+00[ 0.693E-01, 0.197E+00]  d Energy = 0.1333923E+00-0.243E-03
 d Force = 0.4774520E+00[ 0.166E+00, 0.789E+00]  d Ewald  = 0.4774741E+00-0.221E-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     3.040261    1.028562
  FORCE total and by dimension   17.815221    2.742513
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.013990  see above
  kinetic energy EKIN   =        11.684216
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.32 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.329774 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.988
    WAVPRE:  cpu time      0.1839: real time      0.2243
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135948.27 KBytes
  max/ min on nodes  :       7010.48       4329.46

    ORTHCH:  cpu time      0.2248: real time      0.2261
     LOOP+:  cpu time      9.2699: real time      9.3788


--------------------------------------- Iteration    906(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0752: real time      0.0758
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.6860: real time      2.7066
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8262: real time      2.8477

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1070090E+00  (-0.2974297E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1046949 magnetization 

  free energy =  -0.180012097172E+04  energy without entropy=  -0.180011281055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2329: real time      0.2345
  RMM-DIIS:  cpu time      1.1092: real time      1.1175
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5221: real time      1.5332

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1840348E-02  (-0.2156190E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1082673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6798
  0.6798

  free energy =  -0.180012281206E+04  energy without entropy=  -0.180011354099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.2062: real time      1.2151
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6178: real time      1.6297

 eigenvalue-minimisations  :  1783
 total energy-change (2. order) :-0.4591164E-03  (-0.4820369E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1053432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4724
  0.4724  0.4724

  free energy =  -0.180012327118E+04  energy without entropy=  -0.180011535738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2307: real time      0.2323
  RMM-DIIS:  cpu time      0.8982: real time      0.9049
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2567: real time      1.2659

 eigenvalue-minimisations  :  1268
 total energy-change (2. order) :-0.2028181E-04  (-0.6103656E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1053432 magnetization 

  free energy =  -0.180012329146E+04  energy without entropy=  -0.180011467666E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0521
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5819: real time      0.5853
    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  =     -1800.12329146 eV

  energy  without entropy=    -1800.11467666  energy(sigma->0) =    -1800.11898406
 
 d Force = 0.1090594E+00[ 0.438E-01, 0.174E+00]  d Energy = 0.1093019E+00-0.242E-03
 d Force = 0.2671053E+00[-0.518E-01, 0.586E+00]  d Ewald  = 0.2671309E+00-0.256E-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     2.780810    1.015744
  FORCE total and by dimension   17.593194    2.515356
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.123291  see above
  kinetic energy EKIN   =        11.792969
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.13 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.330323 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.989
    WAVPRE:  cpu time      0.1887: real time      0.2017
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135940.53 KBytes
  max/ min on nodes  :       7009.46       4327.62

    ORTHCH:  cpu time      0.2231: real time      0.2246
     LOOP+:  cpu time      8.5624: real time      8.6406


--------------------------------------- Iteration    907(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7406: real time      2.7615
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8652: real time      2.8869

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.7826108E-01  (-0.2737872E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1082891 magnetization 

  free energy =  -0.180020153226E+04  energy without entropy=  -0.180019230235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0635
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.0889: real time      1.0962
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5004: real time      1.5141

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1797623E-02  (-0.2255814E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1065305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7194
  0.7194

  free energy =  -0.180020332989E+04  energy without entropy=  -0.180019500657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      1.2359: real time      1.2447
    ORTHCH:  cpu time      0.0564: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6453: real time      1.6570

 eigenvalue-minimisations  :  1788
 total energy-change (2. order) :-0.4844002E-03  (-0.5102851E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1093742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5049
  0.5049  0.5049

  free energy =  -0.180020381429E+04  energy without entropy=  -0.180019432795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2438: real time      0.2454
  RMM-DIIS:  cpu time      0.8903: real time      0.8968
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2631: real time      1.2720

 eigenvalue-minimisations  :  1264
 total energy-change (2. order) :-0.1582273E-04  (-0.6044908E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.1093742 magnetization 

  free energy =  -0.180020383011E+04  energy without entropy=  -0.180019508128E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5819: real time      0.5854
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.20383011 eV

  energy  without entropy=    -1800.19508128  energy(sigma->0) =    -1800.19945570
 
 d Force = 0.8028048E-01[ 0.142E-01, 0.146E+00]  d Energy = 0.8053865E-01-0.258E-03
 d Force = 0.2963381E-01[-0.294E+00, 0.353E+00]  d Ewald  = 0.2965118E-01-0.174E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0767


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.501746    1.006117
  FORCE total and by dimension   17.426452    2.268928
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.203830  see above
  kinetic energy EKIN   =        11.873071
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.330759 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.992
    WAVPRE:  cpu time      0.1887: real time      0.2010
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135937.21 KBytes
  max/ min on nodes  :       7011.26       4324.62

    ORTHCH:  cpu time      0.2217: real time      0.2230
     LOOP+:  cpu time      8.6099: real time      8.6892


--------------------------------------- Iteration    908(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7237: real time      2.7439
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8466: real time      2.8676

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.4651504E-01  (-0.3260508E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1074945 magnetization 

  free energy =  -0.180025032933E+04  energy without entropy=  -0.180024159608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0908: real time      0.0914
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.0837: real time      1.0951
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.5234: real time      1.5376

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1943913E-02  (-0.2548980E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1108865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7348
  0.7348

  free energy =  -0.180025227324E+04  energy without entropy=  -0.180024243201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0127: real time      0.0128
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.2811: real time      1.2909
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6905: real time      1.7029

 eigenvalue-minimisations  :  1772
 total energy-change (2. order) :-0.5185111E-03  (-0.5432428E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1075375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4931
  0.4931  0.4931

  free energy =  -0.180025279175E+04  energy without entropy=  -0.180024443240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2275: real time      0.2292
  RMM-DIIS:  cpu time      0.9484: real time      0.9549
    ORTHCH:  cpu time      0.0585: real time      0.0590
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3062: real time      1.3154

 eigenvalue-minimisations  :  1298
 total energy-change (2. order) :-0.1216080E-04  (-0.7139503E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1075375 magnetization 

  free energy =  -0.180025280391E+04  energy without entropy=  -0.180024356183E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5887: real time      0.5920
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.25280391 eV

  energy  without entropy=    -1800.24356183  energy(sigma->0) =    -1800.24818287
 
 d Force = 0.4877483E-01[-0.177E-01, 0.115E+00]  d Energy = 0.4897380E-01-0.199E-03
 d Force =-0.2226802E+00[-0.548E+00, 0.102E+00]  d Ewald  =-0.2226627E+00-0.174E-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     2.383597    0.999895
  FORCE total and by dimension   17.318689    2.089181
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.252804  see above
  kinetic energy EKIN   =        11.921796
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.331008 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1894: real time      0.2016
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135937.06 KBytes
  max/ min on nodes  :       7008.10       4326.47

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.7092: real time      8.7911


--------------------------------------- Iteration    909(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.6760: real time      2.6954
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8012: real time      2.8214

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.1375768E-01  (-0.3308632E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1111957 magnetization 

  free energy =  -0.180026654944E+04  energy without entropy=  -0.180025715564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0614
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.0375: real time      1.0448
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4498: real time      1.4607

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.2294863E-02  (-0.3042088E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1095288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7516
  0.7516

  free energy =  -0.180026884430E+04  energy without entropy=  -0.180026010934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2297: real time      0.2316
  RMM-DIIS:  cpu time      1.2263: real time      1.2356
    ORTHCH:  cpu time      0.0610: real time      0.0614
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6421: real time      1.6545

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.6874682E-03  (-0.7203451E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1114606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5705
  0.5705  0.5705

  free energy =  -0.180026953177E+04  energy without entropy=  -0.180025996275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.9415: real time      0.9485
    ORTHCH:  cpu time      0.1056: real time      0.1064
       DOS:  cpu time      0.0152: real time      0.0153
    --------------------------------------------
      LOOP:  cpu time      1.3627: real time      1.3726

 eigenvalue-minimisations  :  1340
 total energy-change (2. order) :-0.2244725E-04  (-0.8115903E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.1114606 magnetization 

  free energy =  -0.180026955422E+04  energy without entropy=  -0.180026068170E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0547: real time      0.0550
    FORLOC:  cpu time      0.0398: real time      0.0399
    FORNL :  cpu time      0.5819: real time      0.5856
    FORCOR:  cpu time      0.0993: real time      0.0996
    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  =     -1800.26955422 eV

  energy  without entropy=    -1800.26068170  energy(sigma->0) =    -1800.26511796
 
 d Force = 0.1659120E-01[-0.497E-01, 0.829E-01]  d Energy = 0.1675030E-01-0.159E-03
 d Force =-0.4756337E+00[-0.799E+00,-0.152E+00]  d Ewald  =-0.4756299E+00-0.384E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.596111    0.997538
  FORCE total and by dimension   17.277857    2.341770
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.269554  see above
  kinetic energy EKIN   =        11.938480
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.331074 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.998
    WAVPRE:  cpu time      0.1891: real time      0.2016
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135937.05 KBytes
  max/ min on nodes  :       7007.95       4324.52

    ORTHCH:  cpu time      0.2235: real time      0.2248
     LOOP+:  cpu time      8.5987: real time      8.6758


--------------------------------------- Iteration    910(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0124: real time      0.0125
     EDDAV:  cpu time      2.7298: real time      2.7500
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8544: real time      2.8754

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.1669684E-01  (-0.4599311E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1100973 magnetization 

  free energy =  -0.180025283493E+04  energy without entropy=  -0.180024434912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0984: real time      0.0990
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.0286: real time      1.0357
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4801: real time      1.4899

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2360528E-02  (-0.3189390E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1122786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7661
  0.7661

  free energy =  -0.180025519545E+04  energy without entropy=  -0.180024590041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2342: real time      0.2357
  RMM-DIIS:  cpu time      1.2025: real time      1.2109
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6164: real time      1.6274

 eigenvalue-minimisations  :  1779
 total energy-change (2. order) :-0.6741441E-03  (-0.6976624E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1097739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5503
  0.5503  0.5503

  free energy =  -0.180025586960E+04  energy without entropy=  -0.180024767141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2340: real time      0.2356
  RMM-DIIS:  cpu time      0.9808: real time      0.9877
    ORTHCH:  cpu time      0.0756: real time      0.0760
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.3620: real time      1.3715

 eigenvalue-minimisations  :  1343
 total energy-change (2. order) :-0.2083001E-04  (-0.8618689E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1097739 magnetization 

  free energy =  -0.180025589043E+04  energy without entropy=  -0.180024692339E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5858: real time      0.5894
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.25589043 eV

  energy  without entropy=    -1800.24692339  energy(sigma->0) =    -1800.25140691
 
 d Force =-0.1385847E-01[-0.794E-01, 0.517E-01]  d Energy =-0.1366379E-01-0.195E-03
 d Force =-0.7161669E+00[-0.104E+01,-0.397E+00]  d Ewald  =-0.7161590E+00-0.787E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.839901    0.998847
  FORCE total and by dimension   17.300545    2.603048
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.255890  see above
  kinetic energy EKIN   =        11.924839
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.331052 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   301.187
 mean temperature <T/S>/<1/S>  :   301.187

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.001
    WAVPRE:  cpu time      0.1928: real time      0.2311
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135941.01 KBytes
  max/ min on nodes  :       7008.34       4325.23

    ORTHCH:  cpu time      0.2226: real time      0.2240
     LOOP+:  cpu time      8.6585: real time      8.7746


--------------------------------------- Iteration    911(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.7808: real time      2.8015
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9063: real time      2.9281

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4283707E-01  (-0.3334458E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1130838 magnetization 

  free energy =  -0.180021303253E+04  energy without entropy=  -0.180020459049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2310: real time      0.2326
  RMM-DIIS:  cpu time      1.0269: real time      1.0338
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4405: real time      1.4504

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1992600E-02  (-0.2802463E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1110672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7602
  0.7602

  free energy =  -0.180021502513E+04  energy without entropy=  -0.180020713211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      1.1982: real time      1.2067
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6103: real time      1.6214

 eigenvalue-minimisations  :  1761
 total energy-change (2. order) :-0.5547263E-03  (-0.5933612E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1124016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6160
  0.6160  0.6160

  free energy =  -0.180021557986E+04  energy without entropy=  -0.180020700827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2290: real time      0.2304
  RMM-DIIS:  cpu time      0.9916: real time      0.9987
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3487: real time      1.3581

 eigenvalue-minimisations  :  1330
 total energy-change (2. order) :-0.1343857E-04  (-0.7801301E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.1124016 magnetization 

  free energy =  -0.180021559330E+04  energy without entropy=  -0.180020760342E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0494: real time      0.0497
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5837: real time      0.5871
    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  =     -1800.21559330 eV

  energy  without entropy=    -1800.20760342  energy(sigma->0) =    -1800.21159836
 
 d Force =-0.4044647E-01[-0.105E+00, 0.238E-01]  d Energy =-0.4029713E-01-0.149E-03
 d Force =-0.9312047E+00[-0.124E+01,-0.619E+00]  d Ewald  =-0.9311958E+00-0.892E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0774


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.043387    1.003412
  FORCE total and by dimension   17.379598    2.820992
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.215593  see above
  kinetic energy EKIN   =        11.884719
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.330874 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.004
    WAVPRE:  cpu time      0.1901: real time      0.2025
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135947.19 KBytes
  max/ min on nodes  :       7009.05       4324.84

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.6477: real time      8.7228


--------------------------------------- Iteration    912(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0128: real time      0.0128
     EDDAV:  cpu time      2.9399: real time      2.9598
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0647: real time      3.0856

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.6379805E-01  (-0.2713611E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1115910 magnetization 

  free energy =  -0.180015178181E+04  energy without entropy=  -0.180014463371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0621
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2299: real time      0.2319
  RMM-DIIS:  cpu time      1.0248: real time      1.0324
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4368: real time      1.4489

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1812306E-02  (-0.2702097E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1125598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7537
  0.7537

  free energy =  -0.180015359411E+04  energy without entropy=  -0.180014593387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.2417: real time      1.2509
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6499: real time      1.6617

 eigenvalue-minimisations  :  1741
 total energy-change (2. order) :-0.5038830E-03  (-0.5576380E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1110361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6392
  0.6392  0.6392

  free energy =  -0.180015409799E+04  energy without entropy=  -0.180014706478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2288: real time      0.2306
  RMM-DIIS:  cpu time      0.9560: real time      0.9634
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3129: real time      1.3231

 eigenvalue-minimisations  :  1353
 total energy-change (2. order) : 0.1523978E-05  (-0.7359014E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1110361 magnetization 

  free energy =  -0.180015409647E+04  energy without entropy=  -0.180014656473E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5865: real time      0.5899
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1800.15409647 eV

  energy  without entropy=    -1800.14656473  energy(sigma->0) =    -1800.15033060
 
 d Force =-0.6164176E-01[-0.124E+00, 0.110E-02]  d Energy =-0.6149682E-01-0.145E-03
 d Force =-0.1110858E+01[-0.141E+01,-0.808E+00]  d Ewald  =-0.1110855E+01-0.346E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0755: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.197988    1.010329
  FORCE total and by dimension   17.499408    2.986791
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.154096  see above
  kinetic energy EKIN   =        11.823479
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.92 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.330617 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1890: real time      0.2014
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135939.34 KBytes
  max/ min on nodes  :       7008.54       4325.59

    ORTHCH:  cpu time      0.2215: real time      0.2228
     LOOP+:  cpu time      8.8074: real time      8.8853


--------------------------------------- Iteration    913(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7192: real time      2.7403
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8428: real time      2.8648

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.7863911E-01  (-0.3661270E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1131527 magnetization 

  free energy =  -0.180007545889E+04  energy without entropy=  -0.180006907850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0587
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0243: real time      1.0314
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4332: real time      1.4429

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1912526E-02  (-0.2724608E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1110234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  0.7787

  free energy =  -0.180007737141E+04  energy without entropy=  -0.180007150401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      1.1944: real time      1.2031
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6058: real time      1.6173

 eigenvalue-minimisations  :  1757
 total energy-change (2. order) :-0.5285313E-03  (-0.5591553E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1117791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6674
  0.6674  0.6674

  free energy =  -0.180007789994E+04  energy without entropy=  -0.180007148690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2309: real time      0.2330
  RMM-DIIS:  cpu time      0.9181: real time      0.9252
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2766: real time      1.2867

 eigenvalue-minimisations  :  1315
 total energy-change (2. order) :-0.4750887E-05  (-0.7387550E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1117791 magnetization 

  free energy =  -0.180007790470E+04  energy without entropy=  -0.180007189467E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5827: real time      0.5862
    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  =     -1800.07790470 eV

  energy  without entropy=    -1800.07189467  energy(sigma->0) =    -1800.07489968
 
 d Force =-0.7630076E-01[-0.137E+00,-0.154E-01]  d Energy =-0.7619178E-01-0.109E-03
 d Force =-0.1246654E+01[-0.154E+01,-0.954E+00]  d Ewald  =-0.1246643E+01-0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.1017


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.293356    1.018869
  FORCE total and by dimension   17.647333    3.090377
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.077905  see above
  kinetic energy EKIN   =        11.747626
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.330279 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.1853: real time      0.2332
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135947.93 KBytes
  max/ min on nodes  :       7010.05       4326.70

    ORTHCH:  cpu time      0.2232: real time      0.2247
     LOOP+:  cpu time      8.4936: real time      8.6300


--------------------------------------- Iteration    914(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.8204: real time      2.8410
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9435: real time      2.9649

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.8612856E-01  (-0.2497826E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1108162 magnetization 

  free energy =  -0.179999177139E+04  energy without entropy=  -0.179998705139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0644
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2338: real time      0.2353
  RMM-DIIS:  cpu time      1.0282: real time      1.0355
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4414: real time      1.4561

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1994358E-02  (-0.2765816E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1109159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7460
  0.7460

  free energy =  -0.179999376575E+04  energy without entropy=  -0.179998881795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2894: real time      0.2913
  RMM-DIIS:  cpu time      1.2276: real time      1.2366
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6972: real time      1.7091

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.5759541E-03  (-0.6268094E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1102982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6924
  0.6924  0.6924

  free energy =  -0.179999434170E+04  energy without entropy=  -0.179998964904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.9595: real time      0.9666
    ORTHCH:  cpu time      0.0573: real time      0.0577
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3173: real time      1.3268

 eigenvalue-minimisations  :  1353
 total energy-change (2. order) : 0.1340670E-04  (-0.7237151E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.1102982 magnetization 

  free energy =  -0.179999432829E+04  energy without entropy=  -0.179998948085E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5842: real time      0.5874
    FORCOR:  cpu time      0.1014: 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  =     -1799.99432829 eV

  energy  without entropy=    -1799.98948085  energy(sigma->0) =    -1799.99190457
 
 d Force =-0.8373308E-01[-0.143E+00,-0.246E-01]  d Energy =-0.8357640E-01-0.157E-03
 d Force =-0.1334035E+01[-0.162E+01,-0.105E+01]  d Ewald  =-0.1334011E+01-0.239E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.326783    1.028029
  FORCE total and by dimension   17.805980    3.128526
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.994328  see above
  kinetic energy EKIN   =        11.664347
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.329981 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.1839: real time      0.2396
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135949.48 KBytes
  max/ min on nodes  :       7010.04       4328.37

    ORTHCH:  cpu time      0.2254: real time      0.2268
     LOOP+:  cpu time      8.7387: real time      8.8611


--------------------------------------- Iteration    915(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.8395: real time      2.8612
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0498: real time      0.0502
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9630: real time      2.9857

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8630633E-01  (-0.3979910E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1111296 magnetization 

  free energy =  -0.179990803537E+04  energy without entropy=  -0.179990461784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0803: real time      0.0828
    SETDIJ:  cpu time      0.0133: real time      0.0133
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0880: real time      1.0955
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5198: real time      1.5320

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1930448E-02  (-0.2604525E-02)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1090204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7748
  0.7748

  free energy =  -0.179990996582E+04  energy without entropy=  -0.179990697871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.2195: real time      1.2287
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0523: real time      0.0527
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6301: real time      1.6421

 eigenvalue-minimisations  :  1790
 total energy-change (2. order) :-0.5460449E-03  (-0.5707375E-03)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1090134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7416
  0.7416  0.7416

  free energy =  -0.179991051186E+04  energy without entropy=  -0.179990728163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.9210: real time      0.9279
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2788: real time      1.2880

 eigenvalue-minimisations  :  1319
 total energy-change (2. order) : 0.8221585E-05  (-0.7066968E-04)
 number of electron    1199.9999971 magnetization 
 augmentation part      -32.1090134 magnetization 

  free energy =  -0.179991050364E+04  energy without entropy=  -0.179990736893E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5834: real time      0.5867
    FORCOR:  cpu time      0.0998: real time      0.1050
    FORHAR:  cpu time      0.0495: real time      0.0496
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.91050364 eV

  energy  without entropy=    -1799.90736893  energy(sigma->0) =    -1799.90893628
 
 d Force =-0.8395723E-01[-0.141E+00,-0.267E-01]  d Energy =-0.8382465E-01-0.133E-03
 d Force =-0.1370705E+01[-0.164E+01,-0.110E+01]  d Ewald  =-0.1370675E+01-0.299E-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     3.293648    1.037137
  FORCE total and by dimension   17.963734    3.096801
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.910504  see above
  kinetic energy EKIN   =        11.580824
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.329680 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.008
    WAVPRE:  cpu time      0.1844: real time      0.2256
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135946.69 KBytes
  max/ min on nodes  :       7012.01       4329.86

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.7263: real time      8.8395


--------------------------------------- Iteration    916(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7300: real time      2.7509
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8531: real time      2.8750

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7929664E-01  (-0.3173808E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1079468 magnetization 

  free energy =  -0.179983121522E+04  energy without entropy=  -0.179982945924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0620
    SETDIJ:  cpu time      0.0125: real time      0.0126
    EDDIAG:  cpu time      0.2359: real time      0.2376
  RMM-DIIS:  cpu time      1.0239: real time      1.0313
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4432: real time      1.4547

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1675218E-02  (-0.2159007E-02)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1076484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7494
  0.7494

  free energy =  -0.179983289044E+04  energy without entropy=  -0.179983113603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2341: real time      0.2359
  RMM-DIIS:  cpu time      1.8140: real time      1.8271
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.2295: real time      2.2454

 eigenvalue-minimisations  :  1780
 total energy-change (2. order) :-0.4579370E-03  (-0.4812844E-03)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1075788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7424
  0.7424  0.7424

  free energy =  -0.179983334838E+04  energy without entropy=  -0.179983162858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2299
  RMM-DIIS:  cpu time      0.9135: real time      0.9203
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2688: real time      1.2781

 eigenvalue-minimisations  :  1283
 total energy-change (2. order) : 0.8543801E-05  (-0.5959454E-04)
 number of electron    1199.9999974 magnetization 
 augmentation part      -32.1075788 magnetization 

  free energy =  -0.179983333984E+04  energy without entropy=  -0.179983162031E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0506
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5831: real time      0.5865
    FORCOR:  cpu time      0.1004: real time      0.1008
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.83333984 eV

  energy  without entropy=    -1799.83162031  energy(sigma->0) =    -1799.83248007
 
 d Force =-0.7733604E-01[-0.133E+00,-0.216E-01]  d Energy =-0.7716381E-01-0.172E-03
 d Force =-0.1357891E+01[-0.162E+01,-0.110E+01]  d Ewald  =-0.1357852E+01-0.391E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0778


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.195846    1.045484
  FORCE total and by dimension   18.108308    2.996467
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.833340  see above
  kinetic energy EKIN   =        11.503872
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.65 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.329468 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.007
    WAVPRE:  cpu time      0.1882: real time      0.2048
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135945.98 KBytes
  max/ min on nodes  :       7015.71       4329.12

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      9.1338: real time      9.2221


--------------------------------------- Iteration    917(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.6751: real time      2.6960
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.7988: real time      2.8206

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.6664689E-01  (-0.2552639E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1073499 magnetization 

  free energy =  -0.179976670148E+04  energy without entropy=  -0.179976598144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   2)  ---------------------------------------


    POTLOK:  cpu time      0.7254: real time      0.7275
    SETDIJ:  cpu time      0.0124: real time      0.0124
    EDDIAG:  cpu time      0.2251: real time      0.2267
  RMM-DIIS:  cpu time      1.0167: real time      1.0244
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.0879: real time      2.0999

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1581870E-02  (-0.1997179E-02)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1059192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7357
  0.7357

  free energy =  -0.179976828335E+04  energy without entropy=  -0.179976769189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2935: real time      0.2951
  RMM-DIIS:  cpu time      1.2347: real time      1.2437
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.7097: real time      1.7215

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4517332E-03  (-0.4743117E-03)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1054506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  0.7756  0.7756

  free energy =  -0.179976873509E+04  energy without entropy=  -0.179976813373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      0.9328: real time      0.9400
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.2902: real time      1.3000

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) : 0.1272272E-04  (-0.5890882E-04)
 number of electron    1199.9999977 magnetization 
 augmentation part      -32.1054506 magnetization 

  free energy =  -0.179976872237E+04  energy without entropy=  -0.179976810424E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0414: real time      0.0415
    FORNL :  cpu time      0.5958: real time      0.5991
    FORCOR:  cpu time      0.1000: real time      0.1004
    FORHAR:  cpu time      0.0497: real time      0.0499
    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  =     -1799.76872237 eV

  energy  without entropy=    -1799.76810424  energy(sigma->0) =    -1799.76841330
 
 d Force =-0.6480393E-01[-0.119E+00,-0.103E-01]  d Energy =-0.6461747E-01-0.186E-03
 d Force =-0.1298778E+01[-0.155E+01,-0.104E+01]  d Ewald  =-0.1298729E+01-0.490E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.036792    1.052659
  FORCE total and by dimension   18.232590    2.830884
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.768722  see above
  kinetic energy EKIN   =        11.439382
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.98 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.329341 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.006
    WAVPRE:  cpu time      0.1855: real time      0.2271
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135948.02 KBytes
  max/ min on nodes  :       7016.93       4329.45

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      9.2388: real time      9.3467


--------------------------------------- Iteration    918(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
     EDDAV:  cpu time      2.7070: real time      2.7266
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8297: real time      2.8502

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.4951362E-01  (-0.2682594E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1040265 magnetization 

  free energy =  -0.179971922146E+04  energy without entropy=  -0.179971908716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2350: real time      0.2364
  RMM-DIIS:  cpu time      1.0272: real time      1.0345
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4434: real time      1.4534

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1592809E-02  (-0.1882691E-02)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1038991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7332
  0.7332

  free energy =  -0.179972081427E+04  energy without entropy=  -0.179972068298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2886: real time      0.2928
  RMM-DIIS:  cpu time      1.2221: real time      1.2366
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6915: real time      1.7113

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4547634E-03  (-0.4664496E-03)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1040065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7416
  0.7416  0.7416

  free energy =  -0.179972126904E+04  energy without entropy=  -0.179972113905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2363: real time      0.2378
  RMM-DIIS:  cpu time      0.9844: real time      0.9913
    ORTHCH:  cpu time      0.0578: real time      0.0580
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.3492: real time      1.3584

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.3786554E-06  (-0.5365657E-04)
 number of electron    1199.9999978 magnetization 
 augmentation part      -32.1040065 magnetization 

  free energy =  -0.179972126942E+04  energy without entropy=  -0.179972113922E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0504
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5819: real time      0.5854
    FORCOR:  cpu time      0.1001: real time      0.1004
    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  =     -1799.72126942 eV

  energy  without entropy=    -1799.72113922  energy(sigma->0) =    -1799.72120432
 
 d Force =-0.4766243E-01[-0.101E+00, 0.596E-02]  d Energy =-0.4745295E-01-0.209E-03
 d Force =-0.1198711E+01[-0.145E+01,-0.951E+00]  d Ewald  =-0.1198656E+01-0.551E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0869: real time      0.0874


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.827327    1.058457
  FORCE total and by dimension   18.333012    2.609800
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.721269  see above
  kinetic energy EKIN   =        11.391956
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.75 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.329314 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.004
    WAVPRE:  cpu time      0.2218: real time      0.2341
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135949.61 KBytes
  max/ min on nodes  :       7017.58       4329.43

    ORTHCH:  cpu time      0.2674: real time      0.2689
     LOOP+:  cpu time      8.7377: real time      8.8200


--------------------------------------- Iteration    919(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7385: real time      2.7590
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8635: real time      2.8849

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2876513E-01  (-0.2747513E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1023655 magnetization 

  free energy =  -0.179969250391E+04  energy without entropy=  -0.179969249032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0616
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2874: real time      0.2891
  RMM-DIIS:  cpu time      1.0283: real time      1.0355
    ORTHCH:  cpu time      0.0556: real time      0.0559
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4968: real time      1.5073

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1529216E-02  (-0.1762157E-02)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1017942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7159
  0.7159

  free energy =  -0.179969403312E+04  energy without entropy=  -0.179969401906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      1.2321: real time      1.2412
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6422: real time      1.6540

 eigenvalue-minimisations  :  1793
 total energy-change (2. order) :-0.3959613E-03  (-0.4052411E-03)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1015020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7596
  0.7596  0.7596

  free energy =  -0.179969442908E+04  energy without entropy=  -0.179969441421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      0.8702: real time      0.8766
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2286: real time      1.2374

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.4242436E-05  (-0.5195528E-04)
 number of electron    1199.9999981 magnetization 
 augmentation part      -32.1015020 magnetization 

  free energy =  -0.179969443333E+04  energy without entropy=  -0.179969441817E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5819: real time      0.5852
    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  =     -1799.69443333 eV

  energy  without entropy=    -1799.69441817  energy(sigma->0) =    -1799.69442575
 
 d Force =-0.2706424E-01[-0.800E-01, 0.258E-01]  d Energy =-0.2683609E-01-0.228E-03
 d Force =-0.1064364E+01[-0.131E+01,-0.821E+00]  d Ewald  =-0.1064309E+01-0.544E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.574822    1.062698
  FORCE total and by dimension   18.406462    2.339225
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.694433  see above
  kinetic energy EKIN   =        11.365042
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.06 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.329392 eV

  maximum distance moved by ions :      0.99E-03

 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.003
    WAVPRE:  cpu time      0.1909: real time      0.2031
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135959.11 KBytes
  max/ min on nodes  :       7019.21       4329.50

    ORTHCH:  cpu time      0.2527: real time      0.2541
     LOOP+:  cpu time      8.6011: real time      8.6780


--------------------------------------- Iteration    920(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7597: real time      2.7805
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8846: real time      2.9064

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.5814084E-02  (-0.2071025E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0982672 magnetization 

  free energy =  -0.179968861500E+04  energy without entropy=  -0.179968861409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2344: real time      0.2361
  RMM-DIIS:  cpu time      1.0253: real time      1.0323
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0524: real time      0.0527
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4423: real time      1.4522

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1482896E-02  (-0.1675086E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0988804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6936
  0.6936

  free energy =  -0.179969009790E+04  energy without entropy=  -0.179969009684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2312: real time      0.2329
  RMM-DIIS:  cpu time      1.2340: real time      1.2431
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6446: real time      1.6566

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.4350880E-03  (-0.4464202E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0992473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7036
  0.7036  0.7036

  free energy =  -0.179969053298E+04  energy without entropy=  -0.179969053186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2330: real time      0.2346
  RMM-DIIS:  cpu time      0.8606: real time      0.8668
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2215: real time      1.2301

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.6338341E-05  (-0.4643284E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0992473 magnetization 

  free energy =  -0.179969053932E+04  energy without entropy=  -0.179969053820E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5816: real time      0.5852
    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  =     -1799.69053932 eV

  energy  without entropy=    -1799.69053820  energy(sigma->0) =    -1799.69053876
 
 d Force =-0.4204082E-02[-0.568E-01, 0.484E-01]  d Energy =-0.3894005E-02-0.310E-03
 d Force =-0.9033380E+00[-0.115E+01,-0.661E+00]  d Ewald  =-0.9032835E+00-0.545E-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     2.617195    1.065464
  FORCE total and by dimension   18.454377    2.031881
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.690539  see above
  kinetic energy EKIN   =        11.360905
  kin. lattice  EKIN_LAT=         0.000000  (temperature  293.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.329634 eV

  maximum distance moved by ions :      0.96E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   299.522
 mean temperature <T/S>/<1/S>  :   299.522

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.001
    WAVPRE:  cpu time      0.2319: real time      0.2801
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135954.92 KBytes
  max/ min on nodes  :       7018.70       4332.11

    ORTHCH:  cpu time      0.2363: real time      0.2376
     LOOP+:  cpu time      8.5898: real time      8.6995


--------------------------------------- Iteration    921(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.8441: real time      2.8653
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.9686: real time      2.9907

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1795424E-01  (-0.2362145E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0962061 magnetization 

  free energy =  -0.179970848723E+04  energy without entropy=  -0.179970848717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0650
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2324: real time      0.2339
  RMM-DIIS:  cpu time      1.0216: real time      1.0293
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4357: real time      1.4500

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1530268E-02  (-0.1684819E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0959872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6816
  0.6816

  free energy =  -0.179971001749E+04  energy without entropy=  -0.179971001744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.2296: real time      1.2388
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6408: real time      1.6528

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4153826E-03  (-0.4235929E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0958199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6967
  0.6967  0.6967

  free energy =  -0.179971043288E+04  energy without entropy=  -0.179971043282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2286: real time      0.2303
  RMM-DIIS:  cpu time      0.8826: real time      0.8904
    ORTHCH:  cpu time      0.0568: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2386: real time      1.2492

 eigenvalue-minimisations  :  1199
 total energy-change (2. order) :-0.1109976E-04  (-0.4700844E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0958199 magnetization 

  free energy =  -0.179971044398E+04  energy without entropy=  -0.179971044392E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5840: real time      0.5872
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.71044398 eV

  energy  without entropy=    -1799.71044392  energy(sigma->0) =    -1799.71044395
 
 d Force = 0.1962828E-01[-0.328E-01, 0.721E-01]  d Energy = 0.1990465E-01-0.276E-03
 d Force =-0.7241901E+00[-0.967E+00,-0.482E+00]  d Ewald  =-0.7241417E+00-0.485E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.724671    1.066882
  FORCE total and by dimension   18.478932    2.094073
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.710444  see above
  kinetic energy EKIN   =        11.380520
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.329924 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.000
    WAVPRE:  cpu time      0.2284: real time      0.2426
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135955.31 KBytes
  max/ min on nodes  :       7019.04       4333.45

    ORTHCH:  cpu time      0.2224: real time      0.2251
     LOOP+:  cpu time      8.6634: real time      8.7514


--------------------------------------- Iteration    922(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      3.1065: real time      3.1361
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.2308: real time      3.2613

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.4169777E-01  (-0.2003522E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0914940 magnetization 

  free energy =  -0.179975213065E+04  energy without entropy=  -0.179975213065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0841: real time      0.0846
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2281: real time      0.2299
  RMM-DIIS:  cpu time      1.0929: real time      1.1004
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5256: real time      1.5360

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1380445E-02  (-0.1522148E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0922718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6658
  0.6658

  free energy =  -0.179975351110E+04  energy without entropy=  -0.179975351110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2282: real time      0.2299
  RMM-DIIS:  cpu time      1.2192: real time      1.2293
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6284: real time      1.6413

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.3720218E-03  (-0.3822654E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0926583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6942
  0.6942  0.6942

  free energy =  -0.179975388312E+04  energy without entropy=  -0.179975388312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2299: real time      0.2316
  RMM-DIIS:  cpu time      0.8379: real time      0.8442
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1963: real time      1.2052

 eigenvalue-minimisations  :  1178
 total energy-change (2. order) :-0.6891700E-05  (-0.4147294E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0926583 magnetization 

  free energy =  -0.179975389001E+04  energy without entropy=  -0.179975389001E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0520: real time      0.0523
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5826: real time      0.5860
    FORCOR:  cpu time      0.1007: real time      0.1012
    FORHAR:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.75389001 eV

  energy  without entropy=    -1799.75389001  energy(sigma->0) =    -1799.75389001
 
 d Force = 0.4315103E-01[-0.962E-02, 0.959E-01]  d Energy = 0.4344603E-01-0.295E-03
 d Force =-0.5354200E+00[-0.780E+00,-0.291E+00]  d Ewald  =-0.5353768E+00-0.432E-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     2.788975    1.066770
  FORCE total and by dimension   18.476997    2.124524
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.753890  see above
  kinetic energy EKIN   =        11.423579
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.330311 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1863: real time      0.2344
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135953.38 KBytes
  max/ min on nodes  :       7019.41       4333.52

    ORTHCH:  cpu time      0.2424: real time      0.2439
     LOOP+:  cpu time      8.9470: real time      9.0670


--------------------------------------- Iteration    923(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7217: real time      2.7423
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8470: real time      2.8686

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.6368056E-01  (-0.1961581E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0885620 magnetization 

  free energy =  -0.179981756368E+04  energy without entropy=  -0.179981756368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0611: real time      0.0630
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2312: real time      0.2327
  RMM-DIIS:  cpu time      1.0983: real time      1.1060
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.5097: real time      1.5215

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1305440E-02  (-0.1496355E-02)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0886113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6871
  0.6871

  free energy =  -0.179981886912E+04  energy without entropy=  -0.179981886912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.2312: real time      1.2407
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6418: real time      1.6540

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.3504619E-03  (-0.3605765E-03)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0885063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7461
  0.7461  0.7461

  free energy =  -0.179981921958E+04  energy without entropy=  -0.179981921958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      0.8279: real time      0.8341
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1856: real time      1.1942

 eigenvalue-minimisations  :  1182
 total energy-change (2. order) : 0.2449669E-06  (-0.4304198E-04)
 number of electron    1199.9999985 magnetization 
 augmentation part      -32.0885063 magnetization 

  free energy =  -0.179981921934E+04  energy without entropy=  -0.179981921934E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5853: real time      0.5887
    FORCOR:  cpu time      0.1003: real time      0.1439
    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  =     -1799.81921934 eV

  energy  without entropy=    -1799.81921934  energy(sigma->0) =    -1799.81921934
 
 d Force = 0.6509198E-01[ 0.118E-01, 0.118E+00]  d Energy = 0.6532933E-01-0.237E-03
 d Force =-0.3453270E+00[-0.595E+00,-0.961E-01]  d Ewald  =-0.3452966E+00-0.304E-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     2.805945    1.065155
  FORCE total and by dimension   18.449025    2.178059
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.819219  see above
  kinetic energy EKIN   =        11.488501
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.330719 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.997
    WAVPRE:  cpu time      0.1821: real time      0.2257
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135956.79 KBytes
  max/ min on nodes  :       7020.98       4331.94

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.5184: real time      8.6696


--------------------------------------- Iteration    924(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0574: real time      0.0581
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.6743: real time      2.6945
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0030: real time      0.0030
    --------------------------------------------
      LOOP:  cpu time      2.7971: real time      2.8182

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.8264450E-01  (-0.1875446E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0826397 magnetization 

  free energy =  -0.179990186409E+04  energy without entropy=  -0.179990186409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0977: real time      0.0984
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2850: real time      0.2868
  RMM-DIIS:  cpu time      1.0330: real time      1.0405
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5372: real time      1.5478

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1386887E-02  (-0.1574213E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0840316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6989
  0.6989

  free energy =  -0.179990325097E+04  energy without entropy=  -0.179990325097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2280: real time      0.2295
  RMM-DIIS:  cpu time      1.2508: real time      1.2601
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6589: real time      1.6710

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4055344E-03  (-0.4133589E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0847117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7384
  0.7384  0.7384

  free energy =  -0.179990365651E+04  energy without entropy=  -0.179990365651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2281: real time      0.2298
  RMM-DIIS:  cpu time      0.8397: real time      0.8459
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1959: real time      1.2046

 eigenvalue-minimisations  :  1188
 total energy-change (2. order) :-0.7135204E-05  (-0.4491223E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0847117 magnetization 

  free energy =  -0.179990366364E+04  energy without entropy=  -0.179990366364E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0513: real time      0.0517
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5839: real time      0.5873
    FORCOR:  cpu time      0.1004: real time      0.1008
    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  =     -1799.90366364 eV

  energy  without entropy=    -1799.90366364  energy(sigma->0) =    -1799.90366364
 
 d Force = 0.8420963E-01[ 0.300E-01, 0.138E+00]  d Energy = 0.8444431E-01-0.235E-03
 d Force =-0.1616582E+00[-0.417E+00, 0.936E-01]  d Ewald  =-0.1616313E+00-0.268E-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     2.776024    1.062268
  FORCE total and by dimension   18.399017    2.351637
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.903664  see above
  kinetic energy EKIN   =        11.572475
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.331188 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1882: real time      0.2014
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135945.59 KBytes
  max/ min on nodes  :       7018.35       4331.64

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.5298: real time      8.6064


--------------------------------------- Iteration    925(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0122: real time      0.0122
     EDDAV:  cpu time      2.7374: real time      2.7578
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0510
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8628: real time      2.8841

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.9778211E-01  (-0.2215515E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0791081 magnetization 

  free energy =  -0.180000143862E+04  energy without entropy=  -0.180000143862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2299: real time      0.2315
  RMM-DIIS:  cpu time      1.0737: real time      1.0838
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4835: real time      1.4962

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.1523671E-02  (-0.1713853E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0797519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7017
  0.7017

  free energy =  -0.180000296229E+04  energy without entropy=  -0.180000296229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.2690: real time      1.2785
    ORTHCH:  cpu time      0.0588: real time      0.0592
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6842: real time      1.6964

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4312813E-03  (-0.4380681E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0799834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7451
  0.7451  0.7451

  free energy =  -0.180000339357E+04  energy without entropy=  -0.180000339357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0590
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.8866: real time      0.8929
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2440: real time      1.2526

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.1293568E-04  (-0.5031912E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0799834 magnetization 

  free energy =  -0.180000340651E+04  energy without entropy=  -0.180000340651E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0818: real time      0.0822
    FORLOC:  cpu time      0.0394: real time      0.0395
    FORNL :  cpu time      0.5828: real time      0.5897
    FORCOR:  cpu time      0.1002: real time      0.1048
    FORHAR:  cpu time      0.0495: real time      0.0497
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.00340651 eV

  energy  without entropy=    -1800.00340651  energy(sigma->0) =    -1800.00340651
 
 d Force = 0.9946067E-01[ 0.442E-01, 0.155E+00]  d Energy = 0.9974286E-01-0.282E-03
 d Force = 0.8710738E-02[-0.254E+00, 0.271E+00]  d Ewald  = 0.8731335E-02-0.206E-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     2.699563    1.058004
  FORCE total and by dimension   18.325160    2.506563
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.003407  see above
  kinetic energy EKIN   =        11.671640
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.331766 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1849: real time      0.2273
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135937.12 KBytes
  max/ min on nodes  :       7016.39       4330.38

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.6426: real time      8.7582


--------------------------------------- Iteration    926(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8880: real time      2.9086
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      3.0118: real time      3.0334

 eigenvalue-minimisations  :  2856
 total energy-change (2. order) :-0.1084255E+00  (-0.2326106E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0734981 magnetization 

  free energy =  -0.180011181904E+04  energy without entropy=  -0.180011181904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0602
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2300: real time      0.2317
  RMM-DIIS:  cpu time      1.0382: real time      1.0454
    ORTHCH:  cpu time      0.0565: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4480: real time      1.4590

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1455835E-02  (-0.1605792E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0750116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7025
  0.7025

  free energy =  -0.180011327488E+04  energy without entropy=  -0.180011327488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2293: real time      0.2308
  RMM-DIIS:  cpu time      1.2283: real time      1.2366
    ORTHCH:  cpu time      0.0567: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6368: real time      1.6477

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.4113002E-03  (-0.4128258E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0758189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7307
  0.7307  0.7307

  free energy =  -0.180011368618E+04  energy without entropy=  -0.180011368618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2293: real time      0.2310
  RMM-DIIS:  cpu time      0.8460: real time      0.8516
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2040: real time      1.2122

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.1564242E-04  (-0.4522363E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0758189 magnetization 

  free energy =  -0.180011370182E+04  energy without entropy=  -0.180011370182E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0870: real time      0.0874
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.6388: real time      0.6423
    FORCOR:  cpu time      0.1005: real time      0.1008
    FORHAR:  cpu time      0.0493: real time      0.0495
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.11370182 eV

  energy  without entropy=    -1800.11370182  energy(sigma->0) =    -1800.11370182
 
 d Force = 0.1099933E+00[ 0.534E-01, 0.167E+00]  d Energy = 0.1102953E+00-0.302E-03
 d Force = 0.1599528E+00[-0.111E+00, 0.431E+00]  d Ewald  = 0.1599721E+00-0.193E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0754: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.669745    1.052710
  FORCE total and by dimension   18.233477    2.635736
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.113702  see above
  kinetic energy EKIN   =        11.781295
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.83 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.332407 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1890: real time      0.2013
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135939.32 KBytes
  max/ min on nodes  :       7017.09       4328.34

    ORTHCH:  cpu time      0.2235: real time      0.2247
     LOOP+:  cpu time      8.7305: real time      8.8056


--------------------------------------- Iteration    927(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7863: real time      2.8064
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9111: real time      2.9321

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1132212E+00  (-0.2181863E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0700634 magnetization 

  free energy =  -0.180022690736E+04  energy without entropy=  -0.180022690736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0606
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.0295: real time      1.0363
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4399: real time      1.4492

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1587568E-02  (-0.1734391E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0708127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6659
  0.6659

  free energy =  -0.180022849493E+04  energy without entropy=  -0.180022849493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      1.2360: real time      1.2449
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6455: real time      1.6571

 eigenvalue-minimisations  :  1818
 total energy-change (2. order) :-0.4534286E-03  (-0.4584759E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0711781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6963
  0.6963  0.6963

  free energy =  -0.180022894836E+04  energy without entropy=  -0.180022894836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8913: real time      0.8973
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      1.2479: real time      1.2562

 eigenvalue-minimisations  :  1196
 total energy-change (2. order) :-0.1671933E-04  (-0.4594442E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0711781 magnetization 

  free energy =  -0.180022896508E+04  energy without entropy=  -0.180022896508E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0641: real time      0.0643
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5848: real time      0.5881
    FORCOR:  cpu time      0.1013: real time      0.1016
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.22896508 eV

  energy  without entropy=    -1800.22896508  energy(sigma->0) =    -1800.22896508
 
 d Force = 0.1149180E+00[ 0.567E-01, 0.173E+00]  d Energy = 0.1152633E+00-0.345E-03
 d Force = 0.2875397E+00[ 0.819E-02, 0.567E+00]  d Ewald  = 0.2875618E+00-0.221E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0773: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.772217    1.046796
  FORCE total and by dimension   18.131034    2.735360
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.228965  see above
  kinetic energy EKIN   =        11.895847
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.79 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.333118 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.991
    WAVPRE:  cpu time      0.1820: real time      0.2349
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135928.32 KBytes
  max/ min on nodes  :       7015.88       4327.20

    ORTHCH:  cpu time      0.2229: real time      0.2243
     LOOP+:  cpu time      8.5936: real time      8.7071


--------------------------------------- Iteration    928(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.8367: real time      2.8573
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0500: real time      0.0502
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.9609: real time      2.9824

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.1121163E+00  (-0.2893494E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0647223 magnetization 

  free energy =  -0.180034106468E+04  energy without entropy=  -0.180034106468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0651
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2308: real time      0.2324
  RMM-DIIS:  cpu time      1.0258: real time      1.0329
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4394: real time      1.4536

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1556435E-02  (-0.1702093E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0662186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6774
  0.6774

  free energy =  -0.180034262112E+04  energy without entropy=  -0.180034262112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2305: real time      0.2319
  RMM-DIIS:  cpu time      1.2475: real time      1.2582
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0002
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6573: real time      1.6706

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4127998E-03  (-0.4125606E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0670562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7654
  0.7654  0.7654

  free energy =  -0.180034303392E+04  energy without entropy=  -0.180034303392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2296: real time      0.2313
  RMM-DIIS:  cpu time      0.8762: real time      0.8920
    ORTHCH:  cpu time      0.0568: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2342: real time      1.2526

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.1863141E-04  (-0.4865093E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0670562 magnetization 

  free energy =  -0.180034305255E+04  energy without entropy=  -0.180034305255E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5841: real time      0.5875
    FORCOR:  cpu time      0.1017: 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  =     -1800.34305255 eV

  energy  without entropy=    -1800.34305255  energy(sigma->0) =    -1800.34305255
 
 d Force = 0.1137510E+00[ 0.540E-01, 0.173E+00]  d Energy = 0.1140875E+00-0.336E-03
 d Force = 0.3884723E+00[ 0.101E+00, 0.676E+00]  d Ewald  = 0.3884905E+00-0.182E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0775


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.843254    1.040888
  FORCE total and by dimension   18.028710    2.803812
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.343053  see above
  kinetic energy EKIN   =        12.009232
  kin. lattice  EKIN_LAT=         0.000000  (temperature  310.73 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.333821 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.990
    WAVPRE:  cpu time      0.1869: real time      0.2081
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135919.00 KBytes
  max/ min on nodes  :       7015.07       4325.98

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      8.6342: real time      8.7327


--------------------------------------- Iteration    929(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.8981: real time      2.9198
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0206: real time      3.0432

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.1047793E+00  (-0.2779923E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0614107 magnetization 

  free energy =  -0.180044781319E+04  energy without entropy=  -0.180044781319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0960: real time      0.0965
    SETDIJ:  cpu time      0.0122: real time      0.0123
    EDDIAG:  cpu time      0.2278: real time      0.2294
  RMM-DIIS:  cpu time      1.0241: real time      1.0316
    ORTHCH:  cpu time      0.0564: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4694: real time      1.4796

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1657019E-02  (-0.1794442E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0623282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6649
  0.6649

  free energy =  -0.180044947021E+04  energy without entropy=  -0.180044947021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2296: real time      0.2314
  RMM-DIIS:  cpu time      1.2161: real time      1.2251
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6267: real time      1.6386

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4298457E-03  (-0.4297509E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0627067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7311
  0.7311  0.7311

  free energy =  -0.180044990005E+04  energy without entropy=  -0.180044990005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0612
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      0.8791: real time      0.8858
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2371: real time      1.2462

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.2377977E-04  (-0.5235947E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0627067 magnetization 

  free energy =  -0.180044992383E+04  energy without entropy=  -0.180044992383E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0501: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5895: real time      0.5928
    FORCOR:  cpu time      0.1017: real time      0.1020
    FORHAR:  cpu time      0.0508: real time      0.0509
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.44992383 eV

  energy  without entropy=    -1800.44992383  energy(sigma->0) =    -1800.44992383
 
 d Force = 0.1065407E+00[ 0.452E-01, 0.168E+00]  d Energy = 0.1068713E+00-0.331E-03
 d Force = 0.4618406E+00[ 0.166E+00, 0.758E+00]  d Ewald  = 0.4618560E+00-0.154E-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     2.877386    1.035358
  FORCE total and by dimension   17.932922    2.835642
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.449924  see above
  kinetic energy EKIN   =        12.115425
  kin. lattice  EKIN_LAT=         0.000000  (temperature  313.47 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.334498 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.990
    WAVPRE:  cpu time      0.1838: real time      0.2424
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135921.27 KBytes
  max/ min on nodes  :       7012.95       4326.18

    ORTHCH:  cpu time      0.2224: real time      0.2238
     LOOP+:  cpu time      8.6976: real time      8.8205


--------------------------------------- Iteration    930(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7673: real time      2.7884
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8926: real time      2.9146

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.9149048E-01  (-0.2473161E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0566431 magnetization 

  free energy =  -0.180054139053E+04  energy without entropy=  -0.180054139053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0625
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.0421: real time      1.0495
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4537: real time      1.4656

 eigenvalue-minimisations  :  1525
 total energy-change (2. order) :-0.1906882E-02  (-0.2009547E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0585186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6162
  0.6162

  free energy =  -0.180054329741E+04  energy without entropy=  -0.180054329741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2305: real time      0.2323
  RMM-DIIS:  cpu time      1.2310: real time      1.2402
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0020: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.6415: real time      1.6536

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5243363E-03  (-0.5244507E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0594040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6892
  0.6892  0.6892

  free energy =  -0.180054382175E+04  energy without entropy=  -0.180054382175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      0.8743: real time      0.8809
    ORTHCH:  cpu time      0.0573: real time      0.0576
       DOS:  cpu time      0.0003: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      1.2334: real time      1.2425

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.3239408E-04  (-0.5325812E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0594040 magnetization 

  free energy =  -0.180054385414E+04  energy without entropy=  -0.180054385414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0516: real time      0.0519
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5824: real time      0.5859
    FORCOR:  cpu time      0.1008: real time      0.1012
    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  =     -1800.54385414 eV

  energy  without entropy=    -1800.54385414  energy(sigma->0) =    -1800.54385414
 
 d Force = 0.9358001E-01[ 0.309E-01, 0.156E+00]  d Energy = 0.9393031E-01-0.350E-03
 d Force = 0.5083721E+00[ 0.206E+00, 0.811E+00]  d Ewald  = 0.5083990E+00-0.269E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.876523    1.031103
  FORCE total and by dimension   17.859231    2.833047
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.543854  see above
  kinetic energy EKIN   =        12.208710
  kin. lattice  EKIN_LAT=         0.000000  (temperature  315.89 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.335144 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   304.141
 mean temperature <T/S>/<1/S>  :   304.141

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1940: real time      0.2151
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135907.40 KBytes
  max/ min on nodes  :       7010.90       4327.32

    ORTHCH:  cpu time      0.2247: real time      0.2263
     LOOP+:  cpu time      8.5683: real time      8.6549


--------------------------------------- Iteration    931(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0592
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7849: real time      2.8060
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9070: real time      2.9290

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.7341117E-01  (-0.3488129E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0544245 magnetization 

  free energy =  -0.180061723292E+04  energy without entropy=  -0.180061723292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0870: real time      0.0876
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2324: real time      0.2340
  RMM-DIIS:  cpu time      1.0262: real time      1.0334
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4664: real time      1.4764

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1989534E-02  (-0.2110972E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0553234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6597
  0.6597

  free energy =  -0.180061922245E+04  energy without entropy=  -0.180061922245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2831: real time      0.2850
  RMM-DIIS:  cpu time      1.2347: real time      1.2439
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6966: real time      1.7088

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5412501E-03  (-0.5355465E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0557523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7126
  0.7126  0.7126

  free energy =  -0.180061976370E+04  energy without entropy=  -0.180061976370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2301: real time      0.2316
  RMM-DIIS:  cpu time      0.8772: real time      0.8838
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2339: real time      1.2429

 eigenvalue-minimisations  :  1241
 total energy-change (2. order) :-0.3464953E-04  (-0.5957825E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.0557523 magnetization 

  free energy =  -0.180061979835E+04  energy without entropy=  -0.180061979835E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0506
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5821: real time      0.5855
    FORCOR:  cpu time      0.1009: real time      0.1012
    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  =     -1800.61979835 eV

  energy  without entropy=    -1800.61979835  energy(sigma->0) =    -1800.61979835
 
 d Force = 0.7555081E-01[ 0.115E-01, 0.140E+00]  d Energy = 0.7594421E-01-0.393E-03
 d Force = 0.5306665E+00[ 0.223E+00, 0.838E+00]  d Ewald  = 0.5307016E+00-0.351E-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     2.836751    1.028421
  FORCE total and by dimension   17.812769    2.791934
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.619798  see above
  kinetic energy EKIN   =        12.284034
  kin. lattice  EKIN_LAT=         0.000000  (temperature  317.84 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.335765 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1833: real time      0.2310
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135909.68 KBytes
  max/ min on nodes  :       7012.40       4329.09

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.6389: real time      8.7507


--------------------------------------- Iteration    932(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0611
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.8314: real time      2.8596
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9546: real time      2.9837

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) :-0.5140519E-01  (-0.3634752E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0508753 magnetization 

  free energy =  -0.180067116889E+04  energy without entropy=  -0.180067116889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0600
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0487: real time      1.0559
    ORTHCH:  cpu time      0.0552: real time      0.0556
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4591: real time      1.4692

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1943080E-02  (-0.2038729E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0523059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6326
  0.6326

  free energy =  -0.180067311197E+04  energy without entropy=  -0.180067311197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2307: real time      0.2349
  RMM-DIIS:  cpu time      1.2645: real time      1.2736
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6756: real time      1.6902

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.5120806E-03  (-0.5056123E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0531736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6847
  0.6847  0.6847

  free energy =  -0.180067362405E+04  energy without entropy=  -0.180067362405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0875: real time      0.0880
    SETDIJ:  cpu time      0.0148: real time      0.0148
    EDDIAG:  cpu time      0.2622: real time      0.2639
  RMM-DIIS:  cpu time      0.8740: real time      0.8804
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2952: real time      1.3042

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.3793799E-04  (-0.5661214E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0531736 magnetization 

  free energy =  -0.180067366199E+04  energy without entropy=  -0.180067366199E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5824: real time      0.5859
    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  =     -1800.67366199 eV

  energy  without entropy=    -1800.67366199  energy(sigma->0) =    -1800.67366199
 
 d Force = 0.5347814E-01[-0.115E-01, 0.118E+00]  d Energy = 0.5386364E-01-0.386E-03
 d Force = 0.5327442E+00[ 0.222E+00, 0.844E+00]  d Ewald  = 0.5327858E+00-0.416E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.762394    1.027945
  FORCE total and by dimension   17.804526    2.716647
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.673662  see above
  kinetic energy EKIN   =        12.337373
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.22 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.336289 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1856: real time      0.2072
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135918.53 KBytes
  max/ min on nodes  :       7013.57       4328.78

    ORTHCH:  cpu time      0.2232: real time      0.2246
     LOOP+:  cpu time      8.7200: real time      8.8142


--------------------------------------- Iteration    933(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7929: real time      2.8151
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9168: real time      2.9399

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2680936E-01  (-0.2916973E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0497131 magnetization 

  free energy =  -0.180070043341E+04  energy without entropy=  -0.180070043341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0620
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.0238: real time      1.0311
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4353: real time      1.4469

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1852233E-02  (-0.1951418E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0502987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6136
  0.6136

  free energy =  -0.180070228564E+04  energy without entropy=  -0.180070228564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      1.2346: real time      1.2438
    ORTHCH:  cpu time      0.0575: real time      0.0579
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6466: real time      1.6588

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.5337973E-03  (-0.5303567E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0506397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6655
  0.6655  0.6655

  free energy =  -0.180070281944E+04  energy without entropy=  -0.180070281944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2663: real time      0.2680
  RMM-DIIS:  cpu time      0.8630: real time      0.8693
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2568: real time      1.2659

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.3332063E-04  (-0.5540459E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0506397 magnetization 

  free energy =  -0.180070285276E+04  energy without entropy=  -0.180070285276E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5814: real time      0.5848
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.70285276 eV

  energy  without entropy=    -1800.70285276  energy(sigma->0) =    -1800.70285276
 
 d Force = 0.2882576E-01[-0.367E-01, 0.943E-01]  d Energy = 0.2919077E-01-0.365E-03
 d Force = 0.5198143E+00[ 0.207E+00, 0.832E+00]  d Ewald  = 0.5198660E+00-0.517E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0761


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.653051    1.029752
  FORCE total and by dimension   17.835826    2.606591
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.702853  see above
  kinetic energy EKIN   =        12.366157
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.336696 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1839: real time      0.2284
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135919.98 KBytes
  max/ min on nodes  :       7012.76       4329.88

    ORTHCH:  cpu time      0.2219: real time      0.2233
     LOOP+:  cpu time      8.5886: real time      8.7289


--------------------------------------- Iteration    934(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.6992: real time      2.7199
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8241: real time      2.8458

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.9568226E-03  (-0.3928349E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0479180 magnetization 

  free energy =  -0.180070377626E+04  energy without entropy=  -0.180070377626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0124: real time      0.0125
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      1.0266: real time      1.0339
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4376: real time      1.4477

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2020632E-02  (-0.2118533E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0487685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6356
  0.6356

  free energy =  -0.180070579690E+04  energy without entropy=  -0.180070579690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2288: real time      0.2306
  RMM-DIIS:  cpu time      1.2576: real time      1.2667
    ORTHCH:  cpu time      0.0556: real time      0.0558
       DOS:  cpu time      0.0128: real time      0.0129
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6764: real time      1.6885

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5338777E-03  (-0.5280497E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0492298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7323
  0.7323  0.7323

  free energy =  -0.180070633077E+04  energy without entropy=  -0.180070633077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2296: real time      0.2313
  RMM-DIIS:  cpu time      0.8878: real time      0.8942
    ORTHCH:  cpu time      0.0572: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2464: real time      1.2552

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.4253828E-04  (-0.6320665E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0492298 magnetization 

  free energy =  -0.180070637331E+04  energy without entropy=  -0.180070637331E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5817: real time      0.5851
    FORCOR:  cpu time      0.1011: 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  =     -1800.70637331 eV

  energy  without entropy=    -1800.70637331  energy(sigma->0) =    -1800.70637331
 
 d Force = 0.3096238E-02[-0.626E-01, 0.688E-01]  d Energy = 0.3520550E-02-0.424E-03
 d Force = 0.4978888E+00[ 0.186E+00, 0.810E+00]  d Ewald  = 0.4979515E+00-0.627E-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     2.563474    1.034095
  FORCE total and by dimension   17.911051    2.525108
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.706373  see above
  kinetic energy EKIN   =        12.369314
  kin. lattice  EKIN_LAT=         0.000000  (temperature  320.04 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.337059 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2034: real time      0.2151
    FEWALD:  cpu time      0.0170: real time      0.0170

 real space projection operators:
  total allocation   :     135913.89 KBytes
  max/ min on nodes  :       7012.40       4330.43

    ORTHCH:  cpu time      0.2347: real time      0.2362
     LOOP+:  cpu time      8.5634: real time      8.6391


--------------------------------------- Iteration    935(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.6801: real time      2.7010
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8050: real time      2.8268

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.2427268E-01  (-0.4204470E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0474692 magnetization 

  free energy =  -0.180068205809E+04  energy without entropy=  -0.180068205809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0651
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2314: real time      0.2329
  RMM-DIIS:  cpu time      1.0268: real time      1.0340
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4393: real time      1.4540

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2064295E-02  (-0.2160803E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0477414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6621
  0.6621

  free energy =  -0.180068412239E+04  energy without entropy=  -0.180068412239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2587: real time      0.2614
  RMM-DIIS:  cpu time      1.2346: real time      1.2454
    ORTHCH:  cpu time      0.0998: real time      0.1006
       DOS:  cpu time      0.0003: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7174: real time      1.7327

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5114683E-03  (-0.5002298E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0478606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7179
  0.7179  0.7179

  free energy =  -0.180068463386E+04  energy without entropy=  -0.180068463386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2438: real time      0.2455
  RMM-DIIS:  cpu time      0.8706: real time      0.8770
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2434: real time      1.2523

 eigenvalue-minimisations  :  1245
 total energy-change (2. order) :-0.4512040E-04  (-0.6274183E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0478606 magnetization 

  free energy =  -0.180068467898E+04  energy without entropy=  -0.180068467898E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5840: real time      0.5877
    FORCOR:  cpu time      0.1108: real time      0.1112
    FORHAR:  cpu time      0.0643: real time      0.0644
    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  =     -1800.68467898 eV

  energy  without entropy=    -1800.68467898  energy(sigma->0) =    -1800.68467898
 
 d Force =-0.2207598E-01[-0.875E-01, 0.433E-01]  d Energy =-0.2169434E-01-0.382E-03
 d Force = 0.4728248E+00[ 0.164E+00, 0.782E+00]  d Ewald  = 0.4728970E+00-0.722E-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     2.754937    1.040446
  FORCE total and by dimension   18.021047    2.719338
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0066

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.684679  see above
  kinetic energy EKIN   =        12.347391
  kin. lattice  EKIN_LAT=         0.000000  (temperature  319.48 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.337288 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1845: real time      0.2217
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135924.47 KBytes
  max/ min on nodes  :       7012.84       4331.38

    ORTHCH:  cpu time      0.2242: real time      0.2258
     LOOP+:  cpu time      8.5682: real time      8.6839


--------------------------------------- Iteration    936(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7461: real time      2.7676
       DOS:  cpu time      0.0005: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8692: real time      2.8919

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.4759076E-01  (-0.3309253E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0462641 magnetization 

  free energy =  -0.180063704310E+04  energy without entropy=  -0.180063704310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0962: real time      0.0969
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2270: real time      0.2288
  RMM-DIIS:  cpu time      1.0306: real time      1.0385
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4770: real time      1.4881

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.2149230E-02  (-0.2211552E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0470002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6114
  0.6114

  free energy =  -0.180063919233E+04  energy without entropy=  -0.180063919233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2409: real time      0.2444
  RMM-DIIS:  cpu time      2.6048: real time      2.6182
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      3.0261: real time      3.0441

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.5925661E-03  (-0.5826642E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0473676 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6047
  0.6047  0.6047

  free energy =  -0.180063978489E+04  energy without entropy=  -0.180063978489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2251: real time      0.2266
  RMM-DIIS:  cpu time      1.4005: real time      1.4085
    ORTHCH:  cpu time      0.0584: real time      0.0589
       DOS:  cpu time      0.0064: real time      0.0064
    --------------------------------------------
      LOOP:  cpu time      1.7607: real time      1.7713

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.4898137E-04  (-0.5898745E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0473676 magnetization 

  free energy =  -0.180063983387E+04  energy without entropy=  -0.180063983387E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.6753: real time      0.6773
    FORLOC:  cpu time      0.1301: real time      0.1305
    FORNL :  cpu time      0.7048: real time      0.7103
    FORCOR:  cpu time      0.1009: real time      0.1013
    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  =     -1800.63983387 eV

  energy  without entropy=    -1800.63983387  energy(sigma->0) =    -1800.63983387
 
 d Force =-0.4521911E-01[-0.110E+00, 0.197E-01]  d Energy =-0.4484510E-01-0.374E-03
 d Force = 0.4503007E+00[ 0.146E+00, 0.755E+00]  d Ewald  = 0.4503784E+00-0.777E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0911


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.896595    1.048412
  FORCE total and by dimension   18.159031    2.861085
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.639834  see above
  kinetic energy EKIN   =        12.302406
  kin. lattice  EKIN_LAT=         0.000000  (temperature  318.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.337428 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1849: real time      0.2197
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135919.92 KBytes
  max/ min on nodes  :       7010.98       4330.97

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time     11.3083: real time     11.4337


--------------------------------------- Iteration    937(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.6833: real time      2.7037
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8067: real time      2.8281

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.6766412E-01  (-0.3864471E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0465665 magnetization 

  free energy =  -0.180057212077E+04  energy without entropy=  -0.180057212077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0614
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2309: real time      0.2325
  RMM-DIIS:  cpu time      1.0297: real time      1.0373
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4426: real time      1.4530

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2377078E-02  (-0.2458859E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0467221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6303
  0.6303

  free energy =  -0.180057449785E+04  energy without entropy=  -0.180057449785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.2263: real time      1.2360
    ORTHCH:  cpu time      0.0567: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6368: real time      1.6494

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.6365297E-03  (-0.6254122E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0469235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6612
  0.6612  0.6612

  free energy =  -0.180057513438E+04  energy without entropy=  -0.180057513438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2274: real time      0.2291
  RMM-DIIS:  cpu time      0.9263: real time      0.9329
    ORTHCH:  cpu time      0.0679: real time      0.0683
       DOS:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.2947: real time      1.3039

 eigenvalue-minimisations  :  1255
 total energy-change (2. order) :-0.5286284E-04  (-0.6822660E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0469235 magnetization 

  free energy =  -0.180057518724E+04  energy without entropy=  -0.180057518724E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5831: real time      0.5865
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1800.57518724 eV

  energy  without entropy=    -1800.57518724  energy(sigma->0) =    -1800.57518724
 
 d Force =-0.6507640E-01[-0.129E+00,-0.108E-02]  d Energy =-0.6464663E-01-0.430E-03
 d Force = 0.4352505E+00[ 0.136E+00, 0.734E+00]  d Ewald  = 0.4353333E+00-0.828E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0758: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.980361    1.057547
  FORCE total and by dimension   18.317259    2.942796
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.575187  see above
  kinetic energy EKIN   =        12.237629
  kin. lattice  EKIN_LAT=         0.000000  (temperature  316.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.337558 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1896: real time      0.2031
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135928.12 KBytes
  max/ min on nodes  :       7012.98       4333.48

    ORTHCH:  cpu time      0.2230: real time      0.2244
     LOOP+:  cpu time      8.5199: real time      8.5985


--------------------------------------- Iteration    938(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0591
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.7908: real time      2.8116
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9129: real time      2.9346

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.8278370E-01  (-0.3746766E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0467658 magnetization 

  free energy =  -0.180049235067E+04  energy without entropy=  -0.180049235067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0858: real time      0.0863
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2273: real time      0.2289
  RMM-DIIS:  cpu time      1.0284: real time      1.0360
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0526: real time      0.0529
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4639: real time      1.4742

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2052843E-02  (-0.2135595E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0471056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6276
  0.6276

  free energy =  -0.180049440352E+04  energy without entropy=  -0.180049440352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.2186: real time      1.2270
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6290: real time      1.6400

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5264880E-03  (-0.5174346E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0473697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6860
  0.6860  0.6860

  free energy =  -0.180049493001E+04  energy without entropy=  -0.180049493001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.9112: real time      0.9204
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2679: real time      1.2795

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.4615074E-04  (-0.6167010E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0473697 magnetization 

  free energy =  -0.180049497616E+04  energy without entropy=  -0.180049497616E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5818: real time      0.5850
    FORCOR:  cpu time      0.1015: real time      0.1019
    FORHAR:  cpu time      0.0525: real time      0.0527
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.49497616 eV

  energy  without entropy=    -1800.49497616  energy(sigma->0) =    -1800.49497616
 
 d Force =-0.8061037E-01[-0.144E+00,-0.177E-01]  d Energy =-0.8021108E-01-0.399E-03
 d Force = 0.4314457E+00[ 0.139E+00, 0.724E+00]  d Ewald  = 0.4315293E+00-0.836E-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     3.002496    1.066945
  FORCE total and by dimension   18.480023    2.960674
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.494976  see above
  kinetic energy EKIN   =        12.157355
  kin. lattice  EKIN_LAT=         0.000000  (temperature  314.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.337621 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1855: real time      0.2268
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135932.38 KBytes
  max/ min on nodes  :       7011.95       4333.34

    ORTHCH:  cpu time      0.2234: real time      0.2249
     LOOP+:  cpu time      8.6122: real time      8.7192


--------------------------------------- Iteration    939(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0108
     EDDAV:  cpu time      4.1367: real time      4.1614
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.2606: real time      4.2861

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.9319159E-01  (-0.3089914E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0482893 magnetization 

  free energy =  -0.180040173841E+04  energy without entropy=  -0.180040173841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2324: real time      0.2342
  RMM-DIIS:  cpu time      1.0250: real time      1.0320
    ORTHCH:  cpu time      0.0870: real time      0.0874
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0814: real time      0.0818
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4990: real time      1.5091

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1843082E-02  (-0.1928305E-02)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0479116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6041
  0.6041

  free energy =  -0.180040358150E+04  energy without entropy=  -0.180040358150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2330: real time      0.2347
  RMM-DIIS:  cpu time      1.2257: real time      1.2343
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0503: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6383: real time      1.6500

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.5038914E-03  (-0.4988184E-03)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0478222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6636
  0.6636  0.6636

  free energy =  -0.180040408539E+04  energy without entropy=  -0.180040408539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0604
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      0.8691: real time      0.8754
    ORTHCH:  cpu time      0.0555: real time      0.0559
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2266: real time      1.2351

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3572663E-04  (-0.5376569E-04)
 number of electron    1200.0000011 magnetization 
 augmentation part      -32.0478222 magnetization 

  free energy =  -0.180040412111E+04  energy without entropy=  -0.180040412111E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5823: real time      0.5857
    FORCOR:  cpu time      0.1009: real time      0.1014
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.40412111 eV

  energy  without entropy=    -1800.40412111  energy(sigma->0) =    -1800.40412111
 
 d Force =-0.9121692E-01[-0.153E+00,-0.295E-01]  d Energy =-0.9085504E-01-0.362E-03
 d Force = 0.4409517E+00[ 0.156E+00, 0.726E+00]  d Ewald  = 0.4410343E+00-0.826E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0769: real time      0.0805


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.961882    1.076153
  FORCE total and by dimension   18.639513    2.913527
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.404121  see above
  kinetic energy EKIN   =        12.066491
  kin. lattice  EKIN_LAT=         0.000000  (temperature  312.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.337630 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1896: real time      0.2034
    FEWALD:  cpu time      0.0077: real time      0.0077

 real space projection operators:
  total allocation   :     135937.22 KBytes
  max/ min on nodes  :       7012.23       4333.95

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      9.9642: real time     10.0492


--------------------------------------- Iteration    940(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7223: real time      2.7443
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8453: real time      2.8682

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.9878907E-01  (-0.3934961E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0489149 magnetization 

  free energy =  -0.180030529631E+04  energy without entropy=  -0.180030529631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      1.0234: real time      1.0305
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0519: real time      0.0521
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4362: real time      1.4462

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1977178E-02  (-0.2066683E-02)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0487665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6122
  0.6122

  free energy =  -0.180030727349E+04  energy without entropy=  -0.180030727349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.2247: real time      1.2347
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6344: real time      1.6470

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5151534E-03  (-0.5060937E-03)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0487423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7122
  0.7122  0.7122

  free energy =  -0.180030778864E+04  energy without entropy=  -0.180030778864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      0.8749: real time      0.8809
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2318: real time      1.2404

 eigenvalue-minimisations  :  1236
 total energy-change (2. order) :-0.4112050E-04  (-0.5967611E-04)
 number of electron    1200.0000019 magnetization 
 augmentation part      -32.0487423 magnetization 

  free energy =  -0.180030782976E+04  energy without entropy=  -0.180030782976E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5823: real time      0.5857
    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  =     -1800.30782976 eV

  energy  without entropy=    -1800.30782976  energy(sigma->0) =    -1800.30782976
 
 d Force =-0.9665907E-01[-0.157E+00,-0.360E-01]  d Energy =-0.9629135E-01-0.368E-03
 d Force = 0.4647361E+00[ 0.187E+00, 0.743E+00]  d Ewald  = 0.4648250E+00-0.889E-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     2.859684    1.084523
  FORCE total and by dimension   18.784484    2.802101
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.307830  see above
  kinetic energy EKIN   =        11.970180
  kin. lattice  EKIN_LAT=         0.000000  (temperature  309.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.337650 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   316.796
 mean temperature <T/S>/<1/S>  :   316.796

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1894: real time      0.2415
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135928.98 KBytes
  max/ min on nodes  :       7011.15       4332.64

    ORTHCH:  cpu time      0.2221: real time      0.2235
     LOOP+:  cpu time      8.4861: real time      8.6015


--------------------------------------- Iteration    941(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7853: real time      2.8064
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9096: real time      2.9315

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.9953115E-01  (-0.3444158E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0505292 magnetization 

  free energy =  -0.180020825749E+04  energy without entropy=  -0.180020825749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0610: real time      0.0615
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2315: real time      0.2331
  RMM-DIIS:  cpu time      1.0902: real time      1.0982
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5026: real time      1.5132

 eigenvalue-minimisations  :  1518
 total energy-change (2. order) :-0.2154642E-02  (-0.2246877E-02)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0499324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6346
  0.6346

  free energy =  -0.180021041213E+04  energy without entropy=  -0.180021041213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.2242: real time      1.2335
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6352: real time      1.6472

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5998565E-03  (-0.5899738E-03)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0496363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7005
  0.7005  0.7005

  free energy =  -0.180021101199E+04  energy without entropy=  -0.180021101199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      0.8756: real time      0.8825
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2319: real time      1.2413

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.4449920E-04  (-0.6196146E-04)
 number of electron    1200.0000027 magnetization 
 augmentation part      -32.0496363 magnetization 

  free energy =  -0.180021105649E+04  energy without entropy=  -0.180021105649E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0492: real time      0.0495
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5835: real time      0.5870
    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  =     -1800.21105649 eV

  energy  without entropy=    -1800.21105649  energy(sigma->0) =    -1800.21105649
 
 d Force =-0.9711428E-01[-0.157E+00,-0.376E-01]  d Energy =-0.9677328E-01-0.341E-03
 d Force = 0.5019819E+00[ 0.231E+00, 0.773E+00]  d Ewald  = 0.5020622E+00-0.804E-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     2.808002    1.091668
  FORCE total and by dimension   18.908246    2.630369
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.211056  see above
  kinetic energy EKIN   =        11.873390
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.337666 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.994 BETA=-1.003
    WAVPRE:  cpu time      0.1993: real time      0.2112
    FEWALD:  cpu time      0.0115: real time      0.0115

 real space projection operators:
  total allocation   :     135930.04 KBytes
  max/ min on nodes  :       7012.13       4331.98

    ORTHCH:  cpu time      0.2486: real time      0.2510
     LOOP+:  cpu time      8.6591: real time      8.7423


--------------------------------------- Iteration    942(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0119
     EDDAV:  cpu time      2.8027: real time      2.8251
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9253: real time      2.9488

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.9513647E-01  (-0.3858164E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0516089 magnetization 

  free energy =  -0.180011587552E+04  energy without entropy=  -0.180011587552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2301: real time      0.2319
  RMM-DIIS:  cpu time      1.0887: real time      1.0961
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4974: real time      1.5078

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.2135275E-02  (-0.2214488E-02)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0512143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6441
  0.6441

  free energy =  -0.180011801079E+04  energy without entropy=  -0.180011801079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      1.2889: real time      1.3003
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0487: real time      0.0490
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6931: real time      1.7071

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.5925274E-03  (-0.5826363E-03)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0510104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6726
  0.6726  0.6726

  free energy =  -0.180011860332E+04  energy without entropy=  -0.180011860332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      0.8652: real time      0.8716
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2215: real time      1.2305

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.4556795E-04  (-0.6148383E-04)
 number of electron    1200.0000032 magnetization 
 augmentation part      -32.0510104 magnetization 

  free energy =  -0.180011864889E+04  energy without entropy=  -0.180011864889E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5804: real time      0.5837
    FORCOR:  cpu time      0.1002: real time      0.1006
    FORHAR:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.11864889 eV

  energy  without entropy=    -1800.11864889  energy(sigma->0) =    -1800.11864889
 
 d Force =-0.9279603E-01[-0.151E+00,-0.344E-01]  d Energy =-0.9240760E-01-0.388E-03
 d Force = 0.5508514E+00[ 0.286E+00, 0.816E+00]  d Ewald  = 0.5509270E+00-0.756E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0773


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.889107    1.097135
  FORCE total and by dimension   19.002935    2.403603
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.118649  see above
  kinetic energy EKIN   =        11.780876
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.82 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.337773 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.993 BETA=-1.002
    WAVPRE:  cpu time      0.1898: real time      0.2013
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135940.07 KBytes
  max/ min on nodes  :       7012.43       4333.26

    ORTHCH:  cpu time      0.2238: real time      0.2251
     LOOP+:  cpu time      8.7111: real time      8.7895


--------------------------------------- Iteration    943(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7343: real time      2.7555
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8584: real time      2.8805

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.8632801E-01  (-0.4082972E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0531019 magnetization 

  free energy =  -0.180003227531E+04  energy without entropy=  -0.180003227531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0281: real time      1.0352
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4383: real time      1.4481

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1926454E-02  (-0.1999989E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0524966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6629
  0.6629

  free energy =  -0.180003420176E+04  energy without entropy=  -0.180003420176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.2463: real time      1.2553
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6567: real time      1.6683

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4848562E-03  (-0.4754986E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0522253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6771
  0.6771  0.6771

  free energy =  -0.180003468662E+04  energy without entropy=  -0.180003468662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      0.8473: real time      0.8535
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2034: real time      1.2119

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.4362703E-04  (-0.5762549E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0522253 magnetization 

  free energy =  -0.180003473024E+04  energy without entropy=  -0.180003473024E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0497: real time      0.0501
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5804: real time      0.5840
    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  =     -1800.03473024 eV

  energy  without entropy=    -1800.03473024  energy(sigma->0) =    -1800.03473024
 
 d Force =-0.8424615E-01[-0.142E+00,-0.267E-01]  d Energy =-0.8391864E-01-0.328E-03
 d Force = 0.6083438E+00[ 0.348E+00, 0.868E+00]  d Ewald  = 0.6084056E+00-0.618E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0777


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.937049    1.101001
  FORCE total and by dimension   19.069890    2.236592
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.034730  see above
  kinetic energy EKIN   =        11.696862
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.337868 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.992 BETA=-1.001
    WAVPRE:  cpu time      0.1896: real time      0.2020
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135934.19 KBytes
  max/ min on nodes  :       7013.09       4336.66

    ORTHCH:  cpu time      0.2228: real time      0.2241
     LOOP+:  cpu time      8.4944: real time      8.5708


--------------------------------------- Iteration    944(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
     EDDAV:  cpu time      2.7077: real time      2.7279
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0496: real time      0.0499
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.8310: real time      2.8520

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.7411107E-01  (-0.1942115E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0538559 magnetization 

  free energy =  -0.179996057554E+04  energy without entropy=  -0.179996057554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      1.0281: real time      1.0357
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0515: real time      0.0518
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4398: real time      1.4501

 eigenvalue-minimisations  :  1517
 total energy-change (2. order) :-0.1627248E-02  (-0.1696725E-02)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0536422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6023
  0.6023

  free energy =  -0.179996220279E+04  energy without entropy=  -0.179996220279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.2814: real time      1.2908
    ORTHCH:  cpu time      0.0578: real time      0.0581
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6904: real time      1.7025

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.4761211E-03  (-0.4766662E-03)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0535603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6090
  0.6090  0.6090

  free energy =  -0.179996267891E+04  energy without entropy=  -0.179996267891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0107: real time      0.0108
    EDDIAG:  cpu time      0.2285: real time      0.2302
  RMM-DIIS:  cpu time      0.8276: real time      0.8337
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1832: real time      1.1919

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.3152905E-04  (-0.4680174E-04)
 number of electron    1200.0000021 magnetization 
 augmentation part      -32.0535603 magnetization 

  free energy =  -0.179996271044E+04  energy without entropy=  -0.179996271044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6249: real time      0.6285
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.96271044 eV

  energy  without entropy=    -1799.96271044  energy(sigma->0) =    -1799.96271044
 
 d Force =-0.7238081E-01[-0.129E+00,-0.154E-01]  d Energy =-0.7201980E-01-0.361E-03
 d Force = 0.6708932E+00[ 0.415E+00, 0.927E+00]  d Ewald  = 0.6709328E+00-0.396E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: 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     2.945825    1.102972
  FORCE total and by dimension   19.104033    2.322941
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.962710  see above
  kinetic energy EKIN   =        11.624649
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.338061 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1836: real time      0.2164
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135931.43 KBytes
  max/ min on nodes  :       7010.79       4335.92

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.5194: real time      8.6224


--------------------------------------- Iteration    945(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.6705: real time      2.6905
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0025: real time      0.0026
    --------------------------------------------
      LOOP:  cpu time      2.7942: real time      2.8153

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.5984104E-01  (-0.3260689E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0556141 magnetization 

  free energy =  -0.179990283788E+04  energy without entropy=  -0.179990283788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0876
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2295: real time      0.2312
  RMM-DIIS:  cpu time      1.0225: real time      1.0294
    ORTHCH:  cpu time      0.0551: real time      0.0554
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4593: real time      1.4691

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1748975E-02  (-0.1840576E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0550604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6329
  0.6329

  free energy =  -0.179990458685E+04  energy without entropy=  -0.179990458685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      1.2543: real time      1.2633
    ORTHCH:  cpu time      0.0563: real time      0.0565
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6642: real time      1.6758

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4330756E-03  (-0.4286690E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0548063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7273
  0.7273  0.7273

  free energy =  -0.179990501993E+04  energy without entropy=  -0.179990501993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0611
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2286: real time      0.2302
  RMM-DIIS:  cpu time      0.8641: real time      0.8703
    ORTHCH:  cpu time      0.0582: real time      0.0585
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2235: real time      1.2321

 eigenvalue-minimisations  :  1229
 total energy-change (2. order) :-0.3134763E-04  (-0.5488221E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.0548063 magnetization 

  free energy =  -0.179990505127E+04  energy without entropy=  -0.179990505127E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6200: real time      0.6234
    FORCOR:  cpu time      0.1043: real time      0.1048
    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  =     -1799.90505127 eV

  energy  without entropy=    -1799.90505127  energy(sigma->0) =    -1799.90505127
 
 d Force =-0.5799499E-01[-0.114E+00,-0.159E-02]  d Energy =-0.5765917E-01-0.336E-03
 d Force = 0.7341451E+00[ 0.481E+00, 0.988E+00]  d Ewald  = 0.7341789E+00-0.337E-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     2.912279    1.103121
  FORCE total and by dimension   19.106614    2.418588
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.905051  see above
  kinetic energy EKIN   =        11.566757
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.28 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.338294 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.998
    WAVPRE:  cpu time      0.1846: real time      0.2283
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135941.10 KBytes
  max/ min on nodes  :       7011.44       4337.28

    ORTHCH:  cpu time      0.2249: real time      0.2263
     LOOP+:  cpu time      8.5189: real time      8.6248


--------------------------------------- Iteration    946(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7728: real time      2.7928
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8972: real time      2.9182

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.4369698E-01  (-0.2447662E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0563911 magnetization 

  free energy =  -0.179986132295E+04  energy without entropy=  -0.179986132295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0593: real time      1.0667
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4706: real time      1.4808

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1601108E-02  (-0.1693309E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0562222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6400
  0.6400

  free energy =  -0.179986292406E+04  energy without entropy=  -0.179986292406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2284: real time      0.2300
  RMM-DIIS:  cpu time      1.2385: real time      1.2480
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6464: real time      1.6588

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4291118E-03  (-0.4255905E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0561430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6956
  0.6956  0.6956

  free energy =  -0.179986335317E+04  energy without entropy=  -0.179986335317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2282: real time      0.2297
  RMM-DIIS:  cpu time      0.8483: real time      0.8544
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2035: real time      1.2120

 eigenvalue-minimisations  :  1195
 total energy-change (2. order) :-0.3062112E-04  (-0.5136170E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0561430 magnetization 

  free energy =  -0.179986338379E+04  energy without entropy=  -0.179986338379E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5841: real time      0.5878
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.86338379 eV

  energy  without entropy=    -1799.86338379  energy(sigma->0) =    -1799.86338379
 
 d Force =-0.4202897E-01[-0.982E-01, 0.142E-01]  d Energy =-0.4166749E-01-0.361E-03
 d Force = 0.7938311E+00[ 0.541E+00, 0.105E+01]  d Ewald  = 0.7938536E+00-0.225E-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     2.933705    1.101561
  FORCE total and by dimension   19.079597    2.480894
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.863384  see above
  kinetic energy EKIN   =        11.524762
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.19 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.338622 eV

  maximum distance moved by ions :      0.98E-03

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1877: real time      0.1997
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135940.04 KBytes
  max/ min on nodes  :       7007.93       4337.93

    ORTHCH:  cpu time      0.2201: real time      0.2215
     LOOP+:  cpu time      8.5543: real time      8.6297


--------------------------------------- Iteration    947(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0620: real time      0.0626
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7862: real time      2.8065
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9124: real time      2.9339

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.2752756E-01  (-0.3369782E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0574031 magnetization 

  free energy =  -0.179983582561E+04  energy without entropy=  -0.179983582561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2301
  RMM-DIIS:  cpu time      1.0256: real time      1.0331
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4338: real time      1.4439

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1806624E-02  (-0.1889120E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0572119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6196
  0.6196

  free energy =  -0.179983763224E+04  energy without entropy=  -0.179983763224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      1.2242: real time      1.2352
    ORTHCH:  cpu time      0.0562: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6305: real time      1.6444

 eigenvalue-minimisations  :  1796
 total energy-change (2. order) :-0.4291517E-03  (-0.4246340E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0572007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6470
  0.6470  0.6470

  free energy =  -0.179983806139E+04  energy without entropy=  -0.179983806139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2277: real time      0.2293
  RMM-DIIS:  cpu time      0.8477: real time      0.8634
    ORTHCH:  cpu time      0.0580: real time      0.0583
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2054: real time      1.2235

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.3273164E-04  (-0.5354849E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0572007 magnetization 

  free energy =  -0.179983809412E+04  energy without entropy=  -0.179983809412E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5839: real time      0.5873
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0508: real time      0.0509
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.83809412 eV

  energy  without entropy=    -1799.83809412  energy(sigma->0) =    -1799.83809412
 
 d Force =-0.2561373E-01[-0.818E-01, 0.306E-01]  d Energy =-0.2528967E-01-0.324E-03
 d Force = 0.8455590E+00[ 0.593E+00, 0.110E+01]  d Ewald  = 0.8455757E+00-0.167E-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     2.960627    1.098665
  FORCE total and by dimension   19.029433    2.515642
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.838094  see above
  kinetic energy EKIN   =        11.499123
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.53 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.338971 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.1885: real time      0.2003
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135935.57 KBytes
  max/ min on nodes  :       7008.92       4337.67

    ORTHCH:  cpu time      0.2232: real time      0.2245
     LOOP+:  cpu time      8.5231: real time      8.6101


--------------------------------------- Iteration    948(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7364: real time      2.7560
       DOS:  cpu time      0.0006: real time      0.0007
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8606: real time      2.8811

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) : 0.1165522E-01  (-0.2496545E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0576322 magnetization 

  free energy =  -0.179982640617E+04  energy without entropy=  -0.179982640617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0120: real time      0.0120
    EDDIAG:  cpu time      0.2869: real time      0.2888
  RMM-DIIS:  cpu time      1.0285: real time      1.0362
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4971: real time      1.5078

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1821511E-02  (-0.1910327E-02)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0581228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6150
  0.6150

  free energy =  -0.179982822768E+04  energy without entropy=  -0.179982822768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0600
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2282: real time      0.2301
  RMM-DIIS:  cpu time      1.2361: real time      1.2454
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6435: real time      1.6557

 eigenvalue-minimisations  :  1819
 total energy-change (2. order) :-0.5025307E-03  (-0.4995043E-03)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0584442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6572
  0.6572  0.6572

  free energy =  -0.179982873021E+04  energy without entropy=  -0.179982873021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2276: real time      0.2292
  RMM-DIIS:  cpu time      0.8510: real time      0.8571
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2060: real time      1.2146

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.3525743E-04  (-0.5686092E-04)
 number of electron    1199.9999998 magnetization 
 augmentation part      -32.0584442 magnetization 

  free energy =  -0.179982876547E+04  energy without entropy=  -0.179982876547E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0505
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.6136: real time      0.6206
    FORCOR:  cpu time      0.1048: real time      0.1053
    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  =     -1799.82876547 eV

  energy  without entropy=    -1799.82876547  energy(sigma->0) =    -1799.82876547
 
 d Force =-0.9697550E-02[-0.662E-01, 0.468E-01]  d Energy =-0.9328650E-02-0.369E-03
 d Force = 0.8857557E+00[ 0.632E+00, 0.114E+01]  d Ewald  = 0.8857677E+00-0.120E-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     2.953157    1.094443
  FORCE total and by dimension   18.956307    2.554650
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.828765  see above
  kinetic energy EKIN   =        11.489340
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.27 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.339425 eV

  maximum distance moved by ions :      0.91E-03

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1887: real time      0.2026
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135924.52 KBytes
  max/ min on nodes  :       7010.74       4336.59

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.5815: real time      8.6647


--------------------------------------- Iteration    949(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0608
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.8216: real time      2.8439
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0494: real time      0.0496
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9455: real time      2.9688

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2917500E-02  (-0.3034980E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0595229 magnetization 

  free energy =  -0.179983164771E+04  energy without entropy=  -0.179983164771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0850: real time      0.0857
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2634: real time      0.2651
  RMM-DIIS:  cpu time      1.0226: real time      1.0299
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4918: real time      1.5021

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1934761E-02  (-0.2080303E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0594123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6386
  0.6386

  free energy =  -0.179983358247E+04  energy without entropy=  -0.179983358247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2294: real time      0.2308
  RMM-DIIS:  cpu time      1.2788: real time      1.2877
    ORTHCH:  cpu time      0.0563: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0017: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6866: real time      1.6982

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.5290550E-03  (-0.5282540E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0593692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7245
  0.7245  0.7245

  free energy =  -0.179983411153E+04  energy without entropy=  -0.179983411153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0589
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2302: real time      0.2318
  RMM-DIIS:  cpu time      0.8798: real time      0.8862
    ORTHCH:  cpu time      0.0583: real time      0.0586
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2382: real time      1.2470

 eigenvalue-minimisations  :  1257
 total energy-change (2. order) :-0.2491839E-04  (-0.6039449E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0593692 magnetization 

  free energy =  -0.179983413645E+04  energy without entropy=  -0.179983413645E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0480: real time      0.0484
    FORLOC:  cpu time      0.0383: real time      0.0383
    FORNL :  cpu time      0.5801: real time      0.5833
    FORCOR:  cpu time      0.1010: real time      0.1015
    FORHAR:  cpu time      0.0497: real time      0.0530
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.83413645 eV

  energy  without entropy=    -1799.83413645  energy(sigma->0) =    -1799.83413645
 
 d Force = 0.5033001E-02[-0.517E-01, 0.618E-01]  d Energy = 0.5370977E-02-0.338E-03
 d Force = 0.9113527E+00[ 0.655E+00, 0.117E+01]  d Ewald  = 0.9113588E+00-0.610E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.909877    1.089449
  FORCE total and by dimension   18.869806    2.575503
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.834136  see above
  kinetic energy EKIN   =        11.494244
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.339892 eV

  maximum distance moved by ions :      0.92E-03

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1844: real time      0.2269
    FEWALD:  cpu time      0.0083: real time      0.0083

 real space projection operators:
  total allocation   :     135925.30 KBytes
  max/ min on nodes  :       7007.84       4337.48

    ORTHCH:  cpu time      0.2238: real time      0.2252
     LOOP+:  cpu time      8.7286: real time      8.8477


--------------------------------------- Iteration    950(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7513: real time      2.7730
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0513
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8752: real time      2.8978

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1580897E-01  (-0.3529481E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0595083 magnetization 

  free energy =  -0.179984992049E+04  energy without entropy=  -0.179984992049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2316: real time      0.2331
  RMM-DIIS:  cpu time      1.5821: real time      1.5951
    ORTHCH:  cpu time      0.0856: real time      0.0860
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0019: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.0252: real time      2.0409

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1846202E-02  (-0.1954860E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0600818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6426
  0.6426

  free energy =  -0.179985176670E+04  energy without entropy=  -0.179985176670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2270: real time      0.2285
  RMM-DIIS:  cpu time      1.2216: real time      1.2309
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0509
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6292: real time      1.6412

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4870181E-03  (-0.4833733E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0604134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7191
  0.7191  0.7191

  free energy =  -0.179985225371E+04  energy without entropy=  -0.179985225371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0594
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      0.8811: real time      0.8876
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2385: real time      1.2474

 eigenvalue-minimisations  :  1237
 total energy-change (2. order) :-0.3339184E-04  (-0.5999291E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0604134 magnetization 

  free energy =  -0.179985228711E+04  energy without entropy=  -0.179985228711E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5837: real time      0.5871
    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  =     -1799.85228711 eV

  energy  without entropy=    -1799.85228711  energy(sigma->0) =    -1799.85228711
 
 d Force = 0.1784416E-01[-0.396E-01, 0.752E-01]  d Energy = 0.1815066E-01-0.307E-03
 d Force = 0.9205966E+00[ 0.661E+00, 0.118E+01]  d Ewald  = 0.9205938E+00 0.275E-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     2.831606    1.084023
  FORCE total and by dimension   18.775827    2.556933
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.852287  see above
  kinetic energy EKIN   =        11.511926
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.86 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.340361 eV

  maximum distance moved by ions :      0.91E-03


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   300.298
 mean temperature <T/S>/<1/S>  :   300.298

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.1951: real time      0.2134
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135939.59 KBytes
  max/ min on nodes  :       7010.89       4338.86

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      9.1173: real time      9.2063


--------------------------------------- Iteration    951(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.7035: real time      2.7251
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.8271: real time      2.8496

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) :-0.2628984E-01  (-0.2885181E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0605121 magnetization 

  free energy =  -0.179987854356E+04  energy without entropy=  -0.179987854356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0608
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2340: real time      0.2367
  RMM-DIIS:  cpu time      1.0695: real time      1.0772
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4849: real time      1.4964

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1676750E-02  (-0.1784103E-02)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0608444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6516
  0.6516

  free energy =  -0.179988022031E+04  energy without entropy=  -0.179988022031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2339: real time      0.2357
  RMM-DIIS:  cpu time      1.2218: real time      1.2309
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6356: real time      1.6477

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4066765E-03  (-0.4063109E-03)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0611369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6790
  0.6790  0.6790

  free energy =  -0.179988062699E+04  energy without entropy=  -0.179988062699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2533: real time      0.2549
  RMM-DIIS:  cpu time      0.8982: real time      0.9049
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2797: real time      1.2890

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.2691444E-04  (-0.5141607E-04)
 number of electron    1200.0000018 magnetization 
 augmentation part      -32.0611369 magnetization 

  free energy =  -0.179988065390E+04  energy without entropy=  -0.179988065390E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5819: real time      0.5855
    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  =     -1799.88065390 eV

  energy  without entropy=    -1799.88065390  energy(sigma->0) =    -1799.88065390
 
 d Force = 0.2808204E-01[-0.299E-01, 0.861E-01]  d Energy = 0.2836679E-01-0.285E-03
 d Force = 0.9124565E+00[ 0.650E+00, 0.117E+01]  d Ewald  = 0.9124547E+00 0.174E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0932


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.749298    1.078573
  FORCE total and by dimension   18.681428    2.543489
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.880654  see above
  kinetic energy EKIN   =        11.539829
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.340825 eV

  maximum distance moved by ions :      0.94E-03

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.1841: real time      0.2102
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135922.11 KBytes
  max/ min on nodes  :       7009.65       4340.67

    ORTHCH:  cpu time      0.2237: real time      0.2252
     LOOP+:  cpu time      8.5603: real time      8.6684


--------------------------------------- Iteration    952(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.6774: real time      2.6973
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0505
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      2.8009: real time      2.8218

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.3384249E-01  (-0.2555559E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0608048 magnetization 

  free energy =  -0.179991446948E+04  energy without entropy=  -0.179991446948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0868: real time      0.0874
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2331: real time      0.2346
  RMM-DIIS:  cpu time      1.0835: real time      1.0951
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5238: real time      1.5383

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1646409E-02  (-0.1729779E-02)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0615073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6357
  0.6357

  free energy =  -0.179991611589E+04  energy without entropy=  -0.179991611589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2356: real time      0.2373
  RMM-DIIS:  cpu time      1.2129: real time      1.2218
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6287: real time      1.6411

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.3917966E-03  (-0.3911079E-03)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0619193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6614
  0.6614  0.6614

  free energy =  -0.179991650768E+04  energy without entropy=  -0.179991650768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2860: real time      0.2876
  RMM-DIIS:  cpu time      0.8486: real time      0.8550
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2613: real time      1.2702

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.2976994E-04  (-0.4951798E-04)
 number of electron    1200.0000023 magnetization 
 augmentation part      -32.0619193 magnetization 

  free energy =  -0.179991653745E+04  energy without entropy=  -0.179991653745E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6148: real time      0.6182
    FORCOR:  cpu time      0.1016: real time      0.1021
    FORHAR:  cpu time      0.0619: 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  =     -1799.91653745 eV

  energy  without entropy=    -1799.91653745  energy(sigma->0) =    -1799.91653745
 
 d Force = 0.3562273E-01[-0.230E-01, 0.943E-01]  d Energy = 0.3588355E-01-0.261E-03
 d Force = 0.8874260E+00[ 0.622E+00, 0.115E+01]  d Ewald  = 0.8874203E+00 0.568E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.762278    1.073518
  FORCE total and by dimension   18.593872    2.575286
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.916537  see above
  kinetic energy EKIN   =        11.575270
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.50 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.341267 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.991
    WAVPRE:  cpu time      0.2186: real time      0.2300
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135930.02 KBytes
  max/ min on nodes  :       7008.38       4339.31

    ORTHCH:  cpu time      0.2465: real time      0.2479
     LOOP+:  cpu time      8.6521: real time      8.7315


--------------------------------------- Iteration    953(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0113: real time      0.0114
     EDDAV:  cpu time      2.7476: real time      2.7688
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0025: real time      0.0025
    --------------------------------------------
      LOOP:  cpu time      2.8715: real time      2.8936

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3821204E-01  (-0.2852326E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0612892 magnetization 

  free energy =  -0.179995471972E+04  energy without entropy=  -0.179995471972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2323
  RMM-DIIS:  cpu time      1.0236: real time      1.0315
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4344: real time      1.4453

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1970102E-02  (-0.2083598E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0619363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6349
  0.6349

  free energy =  -0.179995668982E+04  energy without entropy=  -0.179995668982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2496: real time      0.2514
  RMM-DIIS:  cpu time      1.2181: real time      1.2270
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6486: real time      1.6605

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5062268E-03  (-0.5032851E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0623139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6856
  0.6856  0.6856

  free energy =  -0.179995719605E+04  energy without entropy=  -0.179995719605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0607
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      0.8637: real time      0.8709
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2213: real time      1.2319

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.3414843E-04  (-0.6266439E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0623139 magnetization 

  free energy =  -0.179995723020E+04  energy without entropy=  -0.179995723020E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5813: real time      0.5849
    FORCOR:  cpu time      0.1011: real time      0.1015
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.95723020 eV

  energy  without entropy=    -1799.95723020  energy(sigma->0) =    -1799.95723020
 
 d Force = 0.4038664E-01[-0.189E-01, 0.997E-01]  d Energy = 0.4069275E-01-0.306E-03
 d Force = 0.8469228E+00[ 0.578E+00, 0.112E+01]  d Ewald  = 0.8469098E+00 0.130E-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     2.757772    1.069163
  FORCE total and by dimension   18.518442    2.600830
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.957230  see above
  kinetic energy EKIN   =        11.615488
  kin. lattice  EKIN_LAT=         0.000000  (temperature  300.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.341742 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.992
    WAVPRE:  cpu time      0.2099: real time      0.2243
    FEWALD:  cpu time      0.0075: real time      0.0076

 real space projection operators:
  total allocation   :     135931.99 KBytes
  max/ min on nodes  :       7008.93       4338.23

    ORTHCH:  cpu time      0.2227: real time      0.2241
     LOOP+:  cpu time      8.5348: real time      8.6156


--------------------------------------- Iteration    954(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.6807: real time      2.7010
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8038: real time      2.8251

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.4048140E-01  (-0.2967486E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0612313 magnetization 

  free energy =  -0.179999767745E+04  energy without entropy=  -0.179999767745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2280: real time      0.2298
  RMM-DIIS:  cpu time      1.0280: real time      1.0354
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4365: real time      1.4468

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1929331E-02  (-0.2027557E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0622045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6163
  0.6163

  free energy =  -0.179999960678E+04  energy without entropy=  -0.179999960678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      1.2269: real time      1.2416
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6358: real time      1.6533

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5116707E-03  (-0.5087449E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0627072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6744
  0.6744  0.6744

  free energy =  -0.180000011845E+04  energy without entropy=  -0.180000011845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2275: real time      0.2293
  RMM-DIIS:  cpu time      0.8656: real time      0.8720
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2204: real time      1.2295

 eigenvalue-minimisations  :  1230
 total energy-change (2. order) :-0.3624440E-04  (-0.6154643E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0627072 magnetization 

  free energy =  -0.180000015470E+04  energy without entropy=  -0.180000015470E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0522: real time      0.0525
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6175: real time      0.6243
    FORCOR:  cpu time      0.1144: real time      0.1148
    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  =     -1800.00015470 eV

  energy  without entropy=    -1800.00015470  energy(sigma->0) =    -1800.00015470
 
 d Force = 0.4256085E-01[-0.173E-01, 0.102E+00]  d Energy = 0.4292450E-01-0.364E-03
 d Force = 0.7935355E+00[ 0.522E+00, 0.107E+01]  d Ewald  = 0.7935173E+00 0.182E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0760: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.737563    1.065859
  FORCE total and by dimension   18.461211    2.620778
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.000155  see above
  kinetic energy EKIN   =        11.657901
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.64 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.342254 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1844: real time      0.2072
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135940.87 KBytes
  max/ min on nodes  :       7009.22       4339.09

    ORTHCH:  cpu time      0.2226: real time      0.2241
     LOOP+:  cpu time      8.4797: real time      8.5735


--------------------------------------- Iteration    955(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0607: real time      0.0613
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      3.0856: real time      3.1093
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.2109: real time      3.2354

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) :-0.4096860E-01  (-0.2428200E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0622638 magnetization 

  free energy =  -0.180004108705E+04  energy without entropy=  -0.180004108705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2325: real time      0.2340
  RMM-DIIS:  cpu time      1.0251: real time      1.0326
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0515
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4384: real time      1.4488

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1610122E-02  (-0.1734564E-02)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0627057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6089
  0.6089

  free energy =  -0.180004269718E+04  energy without entropy=  -0.180004269718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2330: real time      0.2347
  RMM-DIIS:  cpu time      1.2332: real time      1.2424
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6468: real time      1.6588

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4371758E-03  (-0.4432800E-03)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0629311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6948
  0.6948  0.6948

  free energy =  -0.180004313435E+04  energy without entropy=  -0.180004313435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0647
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2914: real time      0.2932
  RMM-DIIS:  cpu time      0.8550: real time      0.8609
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2746: real time      1.2876

 eigenvalue-minimisations  :  1219
 total energy-change (2. order) :-0.1604329E-04  (-0.5082813E-04)
 number of electron    1200.0000009 magnetization 
 augmentation part      -32.0629311 magnetization 

  free energy =  -0.180004315040E+04  energy without entropy=  -0.180004315040E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6229: real time      0.6293
    FORCOR:  cpu time      0.1005: real time      0.1010
    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  =     -1800.04315040 eV

  energy  without entropy=    -1800.04315040  energy(sigma->0) =    -1800.04315040
 
 d Force = 0.4266676E-01[-0.176E-01, 0.103E+00]  d Energy = 0.4299570E-01-0.329E-03
 d Force = 0.7301895E+00[ 0.456E+00, 0.100E+01]  d Ewald  = 0.7301675E+00 0.219E-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     2.724442    1.063691
  FORCE total and by dimension   18.423670    2.630646
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.043150  see above
  kinetic energy EKIN   =        11.700451
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.74 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.342699 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1904: real time      0.2017
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135937.09 KBytes
  max/ min on nodes  :       7006.71       4339.27

    ORTHCH:  cpu time      0.2240: real time      0.2253
     LOOP+:  cpu time      8.9518: real time      9.0359


--------------------------------------- Iteration    956(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0120: real time      0.0120
     EDDAV:  cpu time      2.7866: real time      2.8088
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9097: real time      2.9328

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.3919705E-01  (-0.3198489E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0617204 magnetization 

  free energy =  -0.180008233140E+04  energy without entropy=  -0.180008233140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2693: real time      0.2710
  RMM-DIIS:  cpu time      1.0236: real time      1.0309
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4759: real time      1.4860

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1755007E-02  (-0.1887544E-02)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0624873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6519
  0.6519

  free energy =  -0.180008408641E+04  energy without entropy=  -0.180008408641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0611
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.2199: real time      1.2291
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6320: real time      1.6441

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4362145E-03  (-0.4359206E-03)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0628839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7499
  0.7499  0.7499

  free energy =  -0.180008452262E+04  energy without entropy=  -0.180008452262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0855: real time      0.0860
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2312: real time      0.2326
  RMM-DIIS:  cpu time      0.8654: real time      0.8716
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2509: real time      1.2594

 eigenvalue-minimisations  :  1226
 total energy-change (2. order) :-0.2243266E-04  (-0.5435920E-04)
 number of electron    1200.0000005 magnetization 
 augmentation part      -32.0628839 magnetization 

  free energy =  -0.180008454506E+04  energy without entropy=  -0.180008454506E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0514
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5833: real time      0.5871
    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      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.08454506 eV

  energy  without entropy=    -1800.08454506  energy(sigma->0) =    -1800.08454506
 
 d Force = 0.4108250E-01[-0.196E-01, 0.102E+00]  d Energy = 0.4139466E-01-0.312E-03
 d Force = 0.6605007E+00[ 0.385E+00, 0.936E+00]  d Ewald  = 0.6604756E+00 0.251E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0851: real time      0.0855


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.716702    1.062657
  FORCE total and by dimension   18.405764    2.633977
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.084545  see above
  kinetic energy EKIN   =        11.741447
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.80 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.343098 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.996
    WAVPRE:  cpu time      0.1972: real time      0.2090
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135949.42 KBytes
  max/ min on nodes  :       7006.05       4339.74

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.6249: real time      8.7017


--------------------------------------- Iteration    957(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0111: real time      0.0111
     EDDAV:  cpu time      2.7233: real time      2.7441
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8471: real time      2.8687

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.3609808E-01  (-0.2314811E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0613514 magnetization 

  free energy =  -0.180012062071E+04  energy without entropy=  -0.180012062071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.1035: real time      1.1127
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5130: real time      1.5250

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1838017E-02  (-0.1950633E-02)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0621737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6438
  0.6438

  free energy =  -0.180012245872E+04  energy without entropy=  -0.180012245872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      1.2286: real time      1.2401
    ORTHCH:  cpu time      0.0516: real time      0.0578
       DOS:  cpu time      0.0004: real time      0.0147
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6319: real time      1.6661

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.4990825E-03  (-0.4971811E-03)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0626275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6838
  0.6838  0.6838

  free energy =  -0.180012295781E+04  energy without entropy=  -0.180012295781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      0.8618: real time      0.8680
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2178: real time      1.2262

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.2991984E-04  (-0.5480957E-04)
 number of electron    1200.0000002 magnetization 
 augmentation part      -32.0626275 magnetization 

  free energy =  -0.180012298773E+04  energy without entropy=  -0.180012298773E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0509
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5833: real time      0.5864
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0498: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.12298773 eV

  energy  without entropy=    -1800.12298773  energy(sigma->0) =    -1800.12298773
 
 d Force = 0.3816857E-01[-0.227E-01, 0.990E-01]  d Energy = 0.3844267E-01-0.274E-03
 d Force = 0.5876183E+00[ 0.311E+00, 0.865E+00]  d Ewald  = 0.5875882E+00 0.301E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0771


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.704561    1.062617
  FORCE total and by dimension   18.405070    2.631169
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.122988  see above
  kinetic energy EKIN   =        11.779559
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.78 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.343429 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1904: real time      0.2023
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135938.49 KBytes
  max/ min on nodes  :       7006.24       4341.92

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.5515: real time      8.6504


--------------------------------------- Iteration    958(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8080: real time      2.8282
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0697: real time      0.0700
    MIXING:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9494: real time      2.9706

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3239640E-01  (-0.2699840E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0610341 magnetization 

  free energy =  -0.180015535420E+04  energy without entropy=  -0.180015535420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0279: real time      1.0350
    ORTHCH:  cpu time      0.0570: real time      0.0572
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4408: real time      1.4504

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1916219E-02  (-0.2016174E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0617464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6526
  0.6526

  free energy =  -0.180015727042E+04  energy without entropy=  -0.180015727042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0121: real time      0.0121
    EDDIAG:  cpu time      0.2268: real time      0.2283
  RMM-DIIS:  cpu time      1.2658: real time      1.2760
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6711: real time      1.6841

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.5078876E-03  (-0.5046952E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0621463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6534
  0.6534  0.6534

  free energy =  -0.180015777831E+04  energy without entropy=  -0.180015777831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0596
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2274: real time      0.2288
  RMM-DIIS:  cpu time      0.8533: real time      0.8591
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2086: real time      1.2167

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.3329043E-04  (-0.5540891E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0621463 magnetization 

  free energy =  -0.180015781160E+04  energy without entropy=  -0.180015781160E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5842: real time      0.5876
    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  =     -1800.15781160 eV

  energy  without entropy=    -1800.15781160  energy(sigma->0) =    -1800.15781160
 
 d Force = 0.3453510E-01[-0.264E-01, 0.955E-01]  d Energy = 0.3482387E-01-0.289E-03
 d Force = 0.5147222E+00[ 0.237E+00, 0.793E+00]  d Ewald  = 0.5146951E+00 0.272E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.737849    1.063324
  FORCE total and by dimension   18.417319    2.727532
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.157812  see above
  kinetic energy EKIN   =        11.814059
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.343753 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1838: real time      0.2299
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135938.28 KBytes
  max/ min on nodes  :       7005.76       4342.27

    ORTHCH:  cpu time      0.2244: real time      0.2257
     LOOP+:  cpu time      8.6084: real time      8.7164


--------------------------------------- Iteration    959(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7963: real time      2.8168
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9192: real time      2.9405

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) :-0.2863087E-01  (-0.3269824E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0607767 magnetization 

  free energy =  -0.180018640918E+04  energy without entropy=  -0.180018640918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0918: real time      0.0923
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2310: real time      0.2324
  RMM-DIIS:  cpu time      1.0217: real time      1.0287
    ORTHCH:  cpu time      0.0548: real time      0.0551
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4637: real time      1.4733

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1749806E-02  (-0.1850045E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0612466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6523
  0.6523

  free energy =  -0.180018815898E+04  energy without entropy=  -0.180018815898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0588
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.2292: real time      0.2307
  RMM-DIIS:  cpu time      1.3157: real time      1.3268
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7224: real time      1.7361

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4282326E-03  (-0.4279613E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0614687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6772
  0.6772  0.6772

  free energy =  -0.180018858721E+04  energy without entropy=  -0.180018858721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2298: real time      0.2314
  RMM-DIIS:  cpu time      0.9124: real time      0.9183
    ORTHCH:  cpu time      0.0583: real time      0.0587
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2716: real time      1.2800

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.2980605E-04  (-0.5258486E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0614687 magnetization 

  free energy =  -0.180018861702E+04  energy without entropy=  -0.180018861702E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0496: real time      0.0499
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5839: real time      0.5870
    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  =     -1800.18861702 eV

  energy  without entropy=    -1800.18861702  energy(sigma->0) =    -1800.18861702
 
 d Force = 0.3049135E-01[-0.305E-01, 0.915E-01]  d Energy = 0.3080542E-01-0.314E-03
 d Force = 0.4441336E+00[ 0.165E+00, 0.723E+00]  d Ewald  = 0.4441070E+00 0.266E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0757: real time      0.0760


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.895669    1.064217
  FORCE total and by dimension   18.432784    2.886621
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.188617  see above
  kinetic energy EKIN   =        11.844527
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.46 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.344090 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1857: real time      0.2485
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135926.11 KBytes
  max/ min on nodes  :       7003.91       4341.24

    ORTHCH:  cpu time      0.2219: real time      0.2233
     LOOP+:  cpu time      8.7105: real time      8.8535


--------------------------------------- Iteration    960(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0106: real time      0.0106
     EDDAV:  cpu time      2.7288: real time      2.7487
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0500: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8506: real time      2.8718

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) :-0.2392485E-01  (-0.3580343E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0595332 magnetization 

  free energy =  -0.180021251206E+04  energy without entropy=  -0.180021251206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      1.0302: real time      1.0374
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4398: real time      1.4498

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1884352E-02  (-0.1997250E-02)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0601753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6490
  0.6490

  free energy =  -0.180021439642E+04  energy without entropy=  -0.180021439642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0602
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      1.2202: real time      1.2301
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0004
    CHARGE:  cpu time      0.0502: real time      0.0505
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6278: real time      1.6404

 eigenvalue-minimisations  :  1794
 total energy-change (2. order) :-0.4533365E-03  (-0.4512537E-03)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0604487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6896
  0.6896  0.6896

  free energy =  -0.180021484975E+04  energy without entropy=  -0.180021484975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.1084
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2261: real time      0.2276
  RMM-DIIS:  cpu time      0.8785: real time      0.8854
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2331: real time      1.2900

 eigenvalue-minimisations  :  1225
 total energy-change (2. order) :-0.3244642E-04  (-0.5893743E-04)
 number of electron    1199.9999997 magnetization 
 augmentation part      -32.0604487 magnetization 

  free energy =  -0.180021488220E+04  energy without entropy=  -0.180021488220E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5854: real time      0.5887
    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  =     -1800.21488220 eV

  energy  without entropy=    -1800.21488220  energy(sigma->0) =    -1800.21488220
 
 d Force = 0.2602809E-01[-0.351E-01, 0.872E-01]  d Energy = 0.2626518E-01-0.237E-03
 d Force = 0.3775104E+00[ 0.972E-01, 0.658E+00]  d Ewald  = 0.3774772E+00 0.331E-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     3.015444    1.065297
  FORCE total and by dimension   18.451492    3.007354
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.214882  see above
  kinetic energy EKIN   =        11.870536
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.14 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.344346 eV

  maximum distance moved by ions :      0.15E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   303.085
 mean temperature <T/S>/<1/S>  :   303.085

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1932: real time      0.2123
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135939.72 KBytes
  max/ min on nodes  :       7002.79       4341.70

    ORTHCH:  cpu time      0.2227: real time      0.2240
     LOOP+:  cpu time      8.4980: real time      8.6642


--------------------------------------- Iteration    961(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.6855: real time      2.7058
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8083: real time      2.8294

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1864390E-01  (-0.3396809E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0580109 magnetization 

  free energy =  -0.180023349365E+04  energy without entropy=  -0.180023349365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2303: real time      0.2318
  RMM-DIIS:  cpu time      1.0358: real time      1.0434
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0512
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4467: real time      1.4572

 eigenvalue-minimisations  :  1526
 total energy-change (2. order) :-0.2323552E-02  (-0.2436618E-02)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0588596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6058
  0.6058

  free energy =  -0.180023581721E+04  energy without entropy=  -0.180023581721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2290: real time      0.2305
  RMM-DIIS:  cpu time      1.2267: real time      1.2360
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0522: real time      0.0524
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6380: real time      1.6500

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.6023956E-03  (-0.5973346E-03)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0593381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6862
  0.6862  0.6862

  free energy =  -0.180023641960E+04  energy without entropy=  -0.180023641960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0599
    SETDIJ:  cpu time      0.0106: real time      0.0106
    EDDIAG:  cpu time      0.2293: real time      0.2309
  RMM-DIIS:  cpu time      0.9205: real time      0.9331
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2772: real time      1.2922

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.4200880E-04  (-0.6674198E-04)
 number of electron    1200.0000001 magnetization 
 augmentation part      -32.0593381 magnetization 

  free energy =  -0.180023646161E+04  energy without entropy=  -0.180023646161E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0509
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5817: real time      0.5849
    FORCOR:  cpu time      0.1019: 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  =     -1800.23646161 eV

  energy  without entropy=    -1800.23646161  energy(sigma->0) =    -1800.23646161
 
 d Force = 0.2133161E-01[-0.397E-01, 0.824E-01]  d Energy = 0.2157941E-01-0.248E-03
 d Force = 0.3157331E+00[ 0.341E-01, 0.597E+00]  d Ewald  = 0.3157023E+00 0.307E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0759: real time      0.0764


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     3.092962    1.066095
  FORCE total and by dimension   18.465305    3.085724
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.236462  see above
  kinetic energy EKIN   =        11.891847
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.69 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.344615 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1881: real time      0.1997
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135943.77 KBytes
  max/ min on nodes  :       7002.75       4339.10

    ORTHCH:  cpu time      0.2238: real time      0.2250
     LOOP+:  cpu time      8.5081: real time      8.5885


--------------------------------------- Iteration    962(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0132: real time      0.0133
     EDDAV:  cpu time      2.7827: real time      2.8030
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9081: real time      2.9294

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.1405911E-01  (-0.3925825E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0571202 magnetization 

  free energy =  -0.180025047872E+04  energy without entropy=  -0.180025047872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      1.0291: real time      1.0362
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4392: real time      1.4489

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2125900E-02  (-0.2271620E-02)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0576930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6390
  0.6390

  free energy =  -0.180025260462E+04  energy without entropy=  -0.180025260462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.2499: real time      1.2611
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6608: real time      1.6746

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.5678659E-03  (-0.5641965E-03)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0580664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7196
  0.7196  0.7196

  free energy =  -0.180025317248E+04  energy without entropy=  -0.180025317248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.1103
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2251: real time      0.2265
  RMM-DIIS:  cpu time      0.9346: real time      0.9409
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2873: real time      1.3469

 eigenvalue-minimisations  :  1275
 total energy-change (2. order) :-0.3304960E-04  (-0.6657470E-04)
 number of electron    1200.0000004 magnetization 
 augmentation part      -32.0580664 magnetization 

  free energy =  -0.180025320553E+04  energy without entropy=  -0.180025320553E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0523: real time      0.0527
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5841: real time      0.5875
    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  =     -1800.25320553 eV

  energy  without entropy=    -1800.25320553  energy(sigma->0) =    -1800.25320553
 
 d Force = 0.1649107E-01[-0.446E-01, 0.776E-01]  d Energy = 0.1674392E-01-0.253E-03
 d Force = 0.2593661E+00[-0.241E-01, 0.543E+00]  d Ewald  = 0.2593339E+00 0.322E-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     3.124958    1.066463
  FORCE total and by dimension   18.471680    3.118412
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.253206  see above
  kinetic energy EKIN   =        11.908310
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.11 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.344896 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-1.000
    WAVPRE:  cpu time      0.1877: real time      0.2005
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135939.25 KBytes
  max/ min on nodes  :       7000.98       4337.88

    ORTHCH:  cpu time      0.2239: real time      0.2252
     LOOP+:  cpu time      8.6380: real time      8.7650


--------------------------------------- Iteration    963(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.9192: real time      2.9397
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0416: real time      3.0629

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.8944215E-02  (-0.3889105E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0558890 magnetization 

  free energy =  -0.180026211670E+04  energy without entropy=  -0.180026211670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      1.0275: real time      1.0344
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4376: real time      1.4471

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1930306E-02  (-0.2072743E-02)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0564718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6327
  0.6327

  free energy =  -0.180026404700E+04  energy without entropy=  -0.180026404700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2288: real time      0.2302
  RMM-DIIS:  cpu time      1.2197: real time      1.2310
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6290: real time      1.6429

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.5182990E-03  (-0.5168721E-03)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0567573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  0.7881  0.7881

  free energy =  -0.180026456530E+04  energy without entropy=  -0.180026456530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0792: real time      0.0797
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2280: real time      0.2297
  RMM-DIIS:  cpu time      0.9070: real time      0.9136
    ORTHCH:  cpu time      0.0570: real time      0.0573
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2831: real time      1.2922

 eigenvalue-minimisations  :  1282
 total energy-change (2. order) :-0.2916252E-04  (-0.6205948E-04)
 number of electron    1200.0000000 magnetization 
 augmentation part      -32.0567573 magnetization 

  free energy =  -0.180026459446E+04  energy without entropy=  -0.180026459446E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5842: real time      0.5875
    FORCOR:  cpu time      0.1024: real time      0.1028
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.26459446 eV

  energy  without entropy=    -1800.26459446  energy(sigma->0) =    -1800.26459446
 
 d Force = 0.1119702E-01[-0.501E-01, 0.725E-01]  d Energy = 0.1138893E-01-0.192E-03
 d Force = 0.2084107E+00[-0.772E-01, 0.494E+00]  d Ewald  = 0.2083682E+00 0.425E-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     3.110847    1.066359
  FORCE total and by dimension   18.469873    3.104919
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.264594  see above
  kinetic energy EKIN   =        11.919472
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.40 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.345123 eV

  maximum distance moved by ions :      0.15E-02

 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.999
    WAVPRE:  cpu time      0.1833: real time      0.2389
    FEWALD:  cpu time      0.0074: real time      0.0074

 real space projection operators:
  total allocation   :     135947.76 KBytes
  max/ min on nodes  :       7000.15       4338.79

    ORTHCH:  cpu time      0.2233: real time      0.2246
     LOOP+:  cpu time      8.7276: real time      8.8476


--------------------------------------- Iteration    964(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0594
    SETDIJ:  cpu time      0.0123: real time      0.0124
     EDDAV:  cpu time      2.8340: real time      2.8548
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.9570: real time      2.9789

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.3345822E-02  (-0.3144388E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0546598 magnetization 

  free energy =  -0.180026791112E+04  energy without entropy=  -0.180026791112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0591
    SETDIJ:  cpu time      0.0120: real time      0.0121
    EDDIAG:  cpu time      0.2344: real time      0.2361
  RMM-DIIS:  cpu time      1.0268: real time      1.0339
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4428: real time      1.4527

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1776490E-02  (-0.1887571E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0550241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6817
  0.6817

  free energy =  -0.180026968761E+04  energy without entropy=  -0.180026968761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2327: real time      0.2342
  RMM-DIIS:  cpu time      1.2276: real time      1.2392
    ORTHCH:  cpu time      0.0569: real time      0.0574
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6408: real time      1.6551

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4841176E-03  (-0.4797534E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0551829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7012
  0.7012  0.7012

  free energy =  -0.180027017173E+04  energy without entropy=  -0.180027017173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2350: real time      0.2366
  RMM-DIIS:  cpu time      0.8792: real time      0.8859
    ORTHCH:  cpu time      0.0565: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.2415: real time      1.2507

 eigenvalue-minimisations  :  1227
 total energy-change (2. order) :-0.3065631E-04  (-0.5309365E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0551829 magnetization 

  free energy =  -0.180027020239E+04  energy without entropy=  -0.180027020239E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0490: real time      0.0493
    FORLOC:  cpu time      0.0380: real time      0.0382
    FORNL :  cpu time      0.5848: real time      0.5881
    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  =     -1800.27020239 eV

  energy  without entropy=    -1800.27020239  energy(sigma->0) =    -1800.27020239
 
 d Force = 0.5320195E-02[-0.561E-01, 0.668E-01]  d Energy = 0.5607923E-02-0.288E-03
 d Force = 0.1629671E+00[-0.125E+00, 0.451E+00]  d Ewald  = 0.1629248E+00 0.423E-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     3.053435    1.065987
  FORCE total and by dimension   18.463441    3.047887
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.270202  see above
  kinetic energy EKIN   =        11.924756
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.54 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.345447 eV

  maximum distance moved by ions :      0.14E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1843: real time      0.2176
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135946.04 KBytes
  max/ min on nodes  :       6998.88       4336.04

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      8.6189: real time      8.7639


--------------------------------------- Iteration    965(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8244: real time      2.8457
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      2.9485: real time      2.9706

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3147339E-02  (-0.3114117E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0531924 magnetization 

  free energy =  -0.180026702439E+04  energy without entropy=  -0.180026702439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0603
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2301: real time      0.2323
  RMM-DIIS:  cpu time      1.0522: real time      1.0597
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0624: real time      0.0627
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4746: real time      1.4855

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1857926E-02  (-0.1919660E-02)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0536777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6903
  0.6903

  free energy =  -0.180026888232E+04  energy without entropy=  -0.180026888232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0580: real time      0.0584
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2292: real time      0.2308
  RMM-DIIS:  cpu time      1.2257: real time      1.2347
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6354: real time      1.6471

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5223339E-03  (-0.5200326E-03)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0539543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6659
  0.6659  0.6659

  free energy =  -0.180026940465E+04  energy without entropy=  -0.180026940465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.8624: real time      0.8688
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2186: real time      1.2274

 eigenvalue-minimisations  :  1220
 total energy-change (2. order) :-0.4086613E-04  (-0.5346897E-04)
 number of electron    1199.9999983 magnetization 
 augmentation part      -32.0539543 magnetization 

  free energy =  -0.180026944552E+04  energy without entropy=  -0.180026944552E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0381: real time      0.0382
    FORNL :  cpu time      0.5806: real time      0.5839
    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  =     -1800.26944552 eV

  energy  without entropy=    -1800.26944552  energy(sigma->0) =    -1800.26944552
 
 d Force =-0.1065577E-02[-0.626E-01, 0.605E-01]  d Energy =-0.7568694E-03-0.309E-03
 d Force = 0.1232150E+00[-0.168E+00, 0.414E+00]  d Ewald  = 0.1231613E+00 0.537E-04


--------------------------------------------------------------------------------------------------------


    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     2.960942    1.065463
  FORCE total and by dimension   18.454359    2.955574
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.269446  see above
  kinetic energy EKIN   =        11.923658
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.51 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.345788 eV

  maximum distance moved by ions :      0.13E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1922: real time      0.2047
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135932.21 KBytes
  max/ min on nodes  :       6998.71       4335.23

    ORTHCH:  cpu time      0.2237: real time      0.2250
     LOOP+:  cpu time      8.6189: real time      8.7073


--------------------------------------- Iteration    966(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0587: real time      0.0593
    SETDIJ:  cpu time      0.0119: real time      0.0120
     EDDAV:  cpu time      2.8790: real time      2.9013
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      3.0019: real time      3.0250

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.9927481E-02  (-0.3576667E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0523398 magnetization 

  free energy =  -0.180025947717E+04  energy without entropy=  -0.180025947717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0821: real time      0.0826
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.0779: real time      1.0850
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0002
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.5083: real time      1.5182

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1799085E-02  (-0.1882153E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0524797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7044
  0.7044

  free energy =  -0.180026127626E+04  energy without entropy=  -0.180026127626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2318: real time      0.2334
  RMM-DIIS:  cpu time      1.3090: real time      1.3178
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.7202: real time      1.7318

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.4728362E-03  (-0.4696327E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0525470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6775
  0.6775  0.6775

  free energy =  -0.180026174909E+04  energy without entropy=  -0.180026174909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0588: real time      0.0593
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2288: real time      0.2303
  RMM-DIIS:  cpu time      0.8594: real time      0.8652
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2152: real time      1.2233

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.3399538E-04  (-0.5127162E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.0525470 magnetization 

  free energy =  -0.180026178309E+04  energy without entropy=  -0.180026178309E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0518: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5835: real time      0.5869
    FORCOR:  cpu time      0.1014: real time      0.1018
    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  =     -1800.26178309 eV

  energy  without entropy=    -1800.26178309  energy(sigma->0) =    -1800.26178309
 
 d Force =-0.7959652E-02[-0.696E-01, 0.537E-01]  d Energy =-0.7662430E-02-0.297E-03
 d Force = 0.8998378E-01[-0.204E+00, 0.384E+00]  d Ewald  = 0.8992646E-01 0.573E-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     2.834334    1.064877
  FORCE total and by dimension   18.444212    2.828825
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.261783  see above
  kinetic energy EKIN   =        11.915676
  kin. lattice  EKIN_LAT=         0.000000  (temperature  308.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.346107 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1854: real time      0.2392
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135933.32 KBytes
  max/ min on nodes  :       6999.29       4334.39

    ORTHCH:  cpu time      0.2691: real time      0.2706
     LOOP+:  cpu time      8.8298: real time      8.9458


--------------------------------------- Iteration    967(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.8075: real time      2.8292
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.9303: real time      2.9529

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1683627E-01  (-0.2486436E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0507243 magnetization 

  free energy =  -0.180024491282E+04  energy without entropy=  -0.180024491282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0123: real time      0.0124
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      1.0262: real time      1.0336
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4371: real time      1.4471

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1580935E-02  (-0.1650830E-02)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0512400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6052
  0.6052

  free energy =  -0.180024649376E+04  energy without entropy=  -0.180024649376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      1.2351: real time      1.2442
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6458: real time      1.6576

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4083072E-03  (-0.4081437E-03)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0515509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6161
  0.6161  0.6161

  free energy =  -0.180024690206E+04  energy without entropy=  -0.180024690206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0684: real time      0.0986
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2564: real time      0.2580
  RMM-DIIS:  cpu time      0.8291: real time      0.8351
    ORTHCH:  cpu time      0.0584: real time      0.0587
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2244: real time      1.2626

 eigenvalue-minimisations  :  1177
 total energy-change (2. order) :-0.2801654E-04  (-0.4435371E-04)
 number of electron    1199.9999979 magnetization 
 augmentation part      -32.0515509 magnetization 

  free energy =  -0.180024693008E+04  energy without entropy=  -0.180024693008E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5810: real time      0.5843
    FORCOR:  cpu time      0.1022: real time      0.1027
    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  =     -1800.24693008 eV

  energy  without entropy=    -1800.24693008  energy(sigma->0) =    -1800.24693008
 
 d Force =-0.1520517E-01[-0.769E-01, 0.465E-01]  d Energy =-0.1485301E-01-0.352E-03
 d Force = 0.6436483E-01[-0.232E+00, 0.361E+00]  d Ewald  = 0.6430188E-01 0.629E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0765


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.800937    1.064488
  FORCE total and by dimension   18.437478    2.677442
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.246930  see above
  kinetic energy EKIN   =        11.900463
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.346467 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1893: real time      0.2006
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135928.65 KBytes
  max/ min on nodes  :       7001.12       4332.88

    ORTHCH:  cpu time      0.2250: real time      0.2263
     LOOP+:  cpu time      8.5777: real time      8.6821


--------------------------------------- Iteration    968(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.6757: real time      2.6955
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0491: real time      0.0493
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.7980: real time      2.8188

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) : 0.2402378E-01  (-0.2144456E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0500034 magnetization 

  free energy =  -0.180022287828E+04  energy without entropy=  -0.180022287828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0122
    EDDIAG:  cpu time      0.2297: real time      0.2313
  RMM-DIIS:  cpu time      1.0233: real time      1.0306
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0530: real time      0.0533
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4364: real time      1.4466

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1530769E-02  (-0.1649707E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0502102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5802
  0.5802

  free energy =  -0.180022440905E+04  energy without entropy=  -0.180022440905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2296: real time      0.2315
  RMM-DIIS:  cpu time      1.2747: real time      1.2836
    ORTHCH:  cpu time      0.0570: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6855: real time      1.6975

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4063157E-03  (-0.4117909E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0503542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7157
  0.7157  0.7157

  free energy =  -0.180022481536E+04  energy without entropy=  -0.180022481536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      0.8625: real time      0.8691
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2200: real time      1.2290

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.1319237E-04  (-0.5091012E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0503542 magnetization 

  free energy =  -0.180022482856E+04  energy without entropy=  -0.180022482856E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0512: real time      0.0515
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6151: real time      0.6187
    FORCOR:  cpu time      0.1000: real time      0.1005
    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  =     -1800.22482856 eV

  energy  without entropy=    -1800.22482856  energy(sigma->0) =    -1800.22482856
 
 d Force =-0.2241037E-01[-0.840E-01, 0.392E-01]  d Energy =-0.2210152E-01-0.309E-03
 d Force = 0.4786713E-01[-0.251E+00, 0.346E+00]  d Ewald  = 0.4780000E-01 0.671E-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     2.871022    1.064252
  FORCE total and by dimension   18.433385    2.599871
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.224829  see above
  kinetic energy EKIN   =        11.878062
  kin. lattice  EKIN_LAT=         0.000000  (temperature  307.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.346767 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.2082: real time      0.2197
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135916.10 KBytes
  max/ min on nodes  :       6999.65       4330.42

    ORTHCH:  cpu time      0.2223: real time      0.2236
     LOOP+:  cpu time      8.5302: real time      8.6046


--------------------------------------- Iteration    969(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0598
    SETDIJ:  cpu time      0.0116: real time      0.0117
     EDDAV:  cpu time      2.7389: real time      2.7599
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      2.8636: real time      2.8855

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.3089619E-01  (-0.2560853E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0488802 magnetization 

  free energy =  -0.180019391918E+04  energy without entropy=  -0.180019391918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0608: real time      0.0613
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      1.0577: real time      1.0671
    ORTHCH:  cpu time      0.0566: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4691: real time      1.4813

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1513107E-02  (-0.1681069E-02)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0494902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6372
  0.6372

  free energy =  -0.180019543229E+04  energy without entropy=  -0.180019543229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.2668: real time      1.2782
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6755: real time      1.6897

 eigenvalue-minimisations  :  1805
 total energy-change (2. order) :-0.4098091E-03  (-0.4146733E-03)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0498146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8490
  0.8490  0.8490

  free energy =  -0.180019584209E+04  energy without entropy=  -0.180019584209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0641
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2306: real time      0.2322
  RMM-DIIS:  cpu time      0.8835: real time      0.8897
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0002: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      1.2424: real time      1.2549

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.1335749E-04  (-0.5429312E-04)
 number of electron    1199.9999973 magnetization 
 augmentation part      -32.0498146 magnetization 

  free energy =  -0.180019585545E+04  energy without entropy=  -0.180019585545E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0504: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.6085: real time      0.6117
    FORCOR:  cpu time      0.1276: real time      0.1282
    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  =     -1800.19585545 eV

  energy  without entropy=    -1800.19585545  energy(sigma->0) =    -1800.19585545
 
 d Force =-0.2923030E-01[-0.906E-01, 0.321E-01]  d Energy =-0.2897311E-01-0.257E-03
 d Force = 0.4229752E-01[-0.258E+00, 0.342E+00]  d Ewald  = 0.4223171E-01 0.658E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1214: real time      0.1231


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.885678    1.064475
  FORCE total and by dimension   18.437256    2.598057
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.195855  see above
  kinetic energy EKIN   =        11.848861
  kin. lattice  EKIN_LAT=         0.000000  (temperature  306.58 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.346994 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1903: real time      0.2021
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135913.32 KBytes
  max/ min on nodes  :       6999.48       4329.12

    ORTHCH:  cpu time      0.2236: real time      0.2249
     LOOP+:  cpu time      8.6885: real time      8.7724


--------------------------------------- Iteration    970(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.7972: real time      2.8174
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      2.9206: real time      2.9416

 eigenvalue-minimisations  :  2772
 total energy-change (2. order) : 0.3719511E-01  (-0.2387366E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0491545 magnetization 

  free energy =  -0.180015864698E+04  energy without entropy=  -0.180015864698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0131: real time      0.0131
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      2.2873: real time      2.2975
    ORTHCH:  cpu time      0.0558: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0516
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.6993: real time      2.7126

 eigenvalue-minimisations  :  1516
 total energy-change (2. order) :-0.1729908E-02  (-0.1852373E-02)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0492915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6657
  0.6657

  free energy =  -0.180016037689E+04  energy without entropy=  -0.180016037689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0831: real time      0.0836
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2355: real time      0.2371
  RMM-DIIS:  cpu time      1.2285: real time      1.2371
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0500: real time      0.0503
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6667: real time      1.6780

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4954602E-03  (-0.4942683E-03)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0493033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7124
  0.7124  0.7124

  free energy =  -0.180016087235E+04  energy without entropy=  -0.180016087235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0108: real time      0.0109
    EDDIAG:  cpu time      0.3478: real time      0.3496
  RMM-DIIS:  cpu time      2.4309: real time      2.4425
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      2.9072: real time      2.9214

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.2303700E-04  (-0.4995431E-04)
 number of electron    1199.9999976 magnetization 
 augmentation part      -32.0493033 magnetization 

  free energy =  -0.180016089539E+04  energy without entropy=  -0.180016089539E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0506: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5727: real time      0.5812
    FORCOR:  cpu time      0.0994: real time      0.0998
    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  =     -1800.16089539 eV

  energy  without entropy=    -1800.16089539  energy(sigma->0) =    -1800.16089539
 
 d Force =-0.3529984E-01[-0.964E-01, 0.258E-01]  d Energy =-0.3496007E-01-0.340E-03
 d Force = 0.4967413E-01[-0.251E+00, 0.351E+00]  d Ewald  = 0.4960731E-01 0.668E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0839


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.860161    1.064952
  FORCE total and by dimension   18.445512    2.535388
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.160895  see above
  kinetic energy EKIN   =        11.813609
  kin. lattice  EKIN_LAT=         0.000000  (temperature  305.66 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.347287 eV

  maximum distance moved by ions :      0.12E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   307.705
 mean temperature <T/S>/<1/S>  :   307.705

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1948: real time      0.2313
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135924.56 KBytes
  max/ min on nodes  :       7000.46       4330.84

    ORTHCH:  cpu time      0.2220: real time      0.2234
     LOOP+:  cpu time     11.5264: real time     11.6443


--------------------------------------- Iteration    971(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7511: real time      2.7716
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8734: real time      2.8948

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4224321E-01  (-0.2980945E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0487535 magnetization 

  free energy =  -0.180011862913E+04  energy without entropy=  -0.180011862913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0582: real time      0.0588
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2306: real time      0.2321
  RMM-DIIS:  cpu time      1.0245: real time      1.0319
    ORTHCH:  cpu time      0.0561: real time      0.0564
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.4339: real time      1.4441

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1795524E-02  (-0.1861965E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0491263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7067
  0.7067

  free energy =  -0.180012042466E+04  energy without entropy=  -0.180012042466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0613
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.2297: real time      1.2392
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6404: real time      1.6536

 eigenvalue-minimisations  :  1812
 total energy-change (2. order) :-0.4939404E-03  (-0.4889118E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0492921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6541
  0.6541  0.6541

  free energy =  -0.180012091860E+04  energy without entropy=  -0.180012091860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.3058: real time      0.3076
  RMM-DIIS:  cpu time      0.8456: real time      0.8521
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2807: real time      1.2899

 eigenvalue-minimisations  :  1203
 total energy-change (2. order) :-0.3647943E-04  (-0.4927400E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0492921 magnetization 

  free energy =  -0.180012095508E+04  energy without entropy=  -0.180012095508E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5821: real time      0.5856
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.12095508 eV

  energy  without entropy=    -1800.12095508  energy(sigma->0) =    -1800.12095508
 
 d Force =-0.4023331E-01[-0.101E+00, 0.204E-01]  d Energy =-0.3994031E-01-0.293E-03
 d Force = 0.7174471E-01[-0.230E+00, 0.373E+00]  d Ewald  = 0.7167432E-01 0.704E-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     2.979027    1.065938
  FORCE total and by dimension   18.462588    2.549928
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.120955  see above
  kinetic energy EKIN   =        11.773442
  kin. lattice  EKIN_LAT=         0.000000  (temperature  304.62 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.347513 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.2116: real time      0.2240
    FEWALD:  cpu time      0.0095: real time      0.0095

 real space projection operators:
  total allocation   :     135930.23 KBytes
  max/ min on nodes  :       6997.30       4329.88

    ORTHCH:  cpu time      0.2710: real time      0.2724
     LOOP+:  cpu time      8.6399: real time      8.7175


--------------------------------------- Iteration    972(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0674: real time      0.0680
    SETDIJ:  cpu time      0.0151: real time      0.0152
     EDDAV:  cpu time      2.9492: real time      2.9699
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0838: real time      3.1055

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.4578231E-01  (-0.2981318E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0493102 magnetization 

  free energy =  -0.180007513628E+04  energy without entropy=  -0.180007513628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0126: real time      0.0126
    EDDIAG:  cpu time      0.2302: real time      0.2319
  RMM-DIIS:  cpu time      1.0246: real time      1.0320
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0516
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4361: real time      1.4465

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1760900E-02  (-0.1850226E-02)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0494319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7194
  0.7194

  free energy =  -0.180007689718E+04  energy without entropy=  -0.180007689718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0606
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2298: real time      0.2321
  RMM-DIIS:  cpu time      1.2188: real time      1.2288
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0590: real time      0.0593
    MIXING:  cpu time      0.0045: real time      0.0046
    --------------------------------------------
      LOOP:  cpu time      1.6405: real time      1.6541

 eigenvalue-minimisations  :  1809
 total energy-change (2. order) :-0.4604973E-03  (-0.4578534E-03)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0495064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6497
  0.6497  0.6497

  free energy =  -0.180007735768E+04  energy without entropy=  -0.180007735768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0844: real time      0.0850
    SETDIJ:  cpu time      0.0150: real time      0.0151
    EDDIAG:  cpu time      0.2422: real time      0.2439
  RMM-DIIS:  cpu time      0.8552: real time      0.8617
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2537: real time      1.2629

 eigenvalue-minimisations  :  1206
 total energy-change (2. order) :-0.3521380E-04  (-0.5117221E-04)
 number of electron    1199.9999996 magnetization 
 augmentation part      -32.0495064 magnetization 

  free energy =  -0.180007739290E+04  energy without entropy=  -0.180007739290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0511: real time      0.0513
    FORLOC:  cpu time      0.0393: real time      0.0394
    FORNL :  cpu time      0.5788: real time      0.5905
    FORCOR:  cpu time      0.1014: real time      0.1018
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1800.07739290 eV

  energy  without entropy=    -1800.07739290  energy(sigma->0) =    -1800.07739290
 
 d Force =-0.4386780E-01[-0.104E+00, 0.164E-01]  d Energy =-0.4356218E-01-0.306E-03
 d Force = 0.1104510E+00[-0.190E+00, 0.411E+00]  d Ewald  = 0.1103946E+00 0.564E-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     3.046590    1.067200
  FORCE total and by dimension   18.484450    2.626712
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.077393  see above
  kinetic energy EKIN   =        11.729659
  kin. lattice  EKIN_LAT=         0.000000  (temperature  303.49 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.347734 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2030: real time      0.2150
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135927.72 KBytes
  max/ min on nodes  :       6996.23       4328.42

    ORTHCH:  cpu time      0.2888: real time      0.2904
     LOOP+:  cpu time      8.8324: real time      8.9174


--------------------------------------- Iteration    973(   1)  ---------------------------------------


    POTLOK:  cpu time      0.3535: real time      0.3550
    SETDIJ:  cpu time      0.0162: real time      0.0163
     EDDAV:  cpu time      3.9626: real time      3.9868
       DOS:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0714: real time      0.0718
    MIXING:  cpu time      0.0071: real time      0.0071
    --------------------------------------------
      LOOP:  cpu time      4.4125: real time      4.4387

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.4767050E-01  (-0.1922287E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0494654 magnetization 

  free energy =  -0.180002968719E+04  energy without entropy=  -0.180002968719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0833: real time      0.0839
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2266: real time      0.2281
  RMM-DIIS:  cpu time      1.0220: real time      1.0292
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4523: real time      1.4622

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1516655E-02  (-0.1596243E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0499732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6155
  0.6155

  free energy =  -0.180003120384E+04  energy without entropy=  -0.180003120384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2277: real time      0.2297
  RMM-DIIS:  cpu time      1.2293: real time      1.2377
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6383: real time      1.6498

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4071857E-03  (-0.4115127E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0502696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6127
  0.6127  0.6127

  free energy =  -0.180003161103E+04  energy without entropy=  -0.180003161103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2269: real time      0.2284
  RMM-DIIS:  cpu time      0.8413: real time      0.8473
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0003: real time      0.0002
    --------------------------------------------
      LOOP:  cpu time      1.1959: real time      1.2042

 eigenvalue-minimisations  :  1183
 total energy-change (2. order) :-0.2456410E-04  (-0.4429540E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0502696 magnetization 

  free energy =  -0.180003163559E+04  energy without entropy=  -0.180003163559E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0509
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5817: real time      0.5850
    FORCOR:  cpu time      0.0995: 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  =     -1800.03163559 eV

  energy  without entropy=    -1800.03163559  energy(sigma->0) =    -1800.03163559
 
 d Force =-0.4612829E-01[-0.106E+00, 0.138E-01]  d Energy =-0.4575730E-01-0.371E-03
 d Force = 0.1670342E+00[-0.132E+00, 0.466E+00]  d Ewald  = 0.1669743E+00 0.599E-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     3.060404    1.068639
  FORCE total and by dimension   18.509363    2.654902
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1800.031636  see above
  kinetic energy EKIN   =        11.683625
  kin. lattice  EKIN_LAT=         0.000000  (temperature  302.30 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.348011 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1841: real time      0.2243
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135940.13 KBytes
  max/ min on nodes  :       6995.86       4328.16

    ORTHCH:  cpu time      0.2232: real time      0.2247
     LOOP+:  cpu time     10.2028: real time     10.3132


--------------------------------------- Iteration    974(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0118: real time      0.0118
     EDDAV:  cpu time      2.8227: real time      2.8436
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0498: real time      0.0501
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9452: real time      2.9670

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.4789440E-01  (-0.1709571E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0510142 magnetization 

  free energy =  -0.179998371662E+04  energy without entropy=  -0.179998371662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0612
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.0247: real time      1.0322
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0515
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4361: real time      1.4474

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1336072E-02  (-0.1461652E-02)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0510582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6054
  0.6054

  free energy =  -0.179998505269E+04  energy without entropy=  -0.179998505269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2291: real time      0.2307
  RMM-DIIS:  cpu time      1.2241: real time      1.2333
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6326: real time      1.6445

 eigenvalue-minimisations  :  1811
 total energy-change (2. order) :-0.3642632E-03  (-0.3763336E-03)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0511377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7322
  0.7322  0.7322

  free energy =  -0.179998541696E+04  energy without entropy=  -0.179998541696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2299: real time      0.2314
  RMM-DIIS:  cpu time      0.9847: real time      0.9913
    ORTHCH:  cpu time      0.0705: real time      0.0709
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.3566: real time      1.3657

 eigenvalue-minimisations  :  1166
 total energy-change (2. order) :-0.1558350E-05  (-0.4141536E-04)
 number of electron    1200.0000015 magnetization 
 augmentation part      -32.0511377 magnetization 

  free energy =  -0.179998541852E+04  energy without entropy=  -0.179998541852E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0628: real time      0.0631
    FORLOC:  cpu time      0.0398: real time      0.0399
    FORNL :  cpu time      0.6736: real time      0.6773
    FORCOR:  cpu time      0.1317: real time      0.1321
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.98541852 eV

  energy  without entropy=    -1799.98541852  energy(sigma->0) =    -1799.98541852
 
 d Force =-0.4651272E-01[-0.106E+00, 0.127E-01]  d Energy =-0.4621707E-01-0.296E-03
 d Force = 0.2423477E+00[-0.547E-01, 0.539E+00]  d Ewald  = 0.2422896E+00 0.581E-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     3.020085    1.070256
  FORCE total and by dimension   18.537376    2.634279
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.985419  see above
  kinetic energy EKIN   =        11.637214
  kin. lattice  EKIN_LAT=         0.000000  (temperature  301.10 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.348204 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.995
    WAVPRE:  cpu time      0.2289: real time      0.2418
    FEWALD:  cpu time      0.0079: real time      0.0079

 real space projection operators:
  total allocation   :     135945.20 KBytes
  max/ min on nodes  :       6997.83       4328.98

    ORTHCH:  cpu time      0.2231: real time      0.2245
     LOOP+:  cpu time      8.8861: real time      8.9634


--------------------------------------- Iteration    975(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8649: real time      2.8860
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0501: real time      0.0507
    MIXING:  cpu time      0.0020: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9889: real time      3.0116

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.4627891E-01  (-0.1862242E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0523500 magnetization 

  free energy =  -0.179993913805E+04  energy without entropy=  -0.179993913805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2293: real time      0.2307
  RMM-DIIS:  cpu time      1.0251: real time      1.0325
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4348: real time      1.4450

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1370075E-02  (-0.1509506E-02)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0525288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6393
  0.6393

  free energy =  -0.179994050812E+04  energy without entropy=  -0.179994050812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2283: real time      0.2299
  RMM-DIIS:  cpu time      1.2261: real time      1.2358
    ORTHCH:  cpu time      0.0561: real time      0.0566
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0510
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6337: real time      1.6464

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3639359E-03  (-0.3733635E-03)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0525991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7464
  0.7464  0.7464

  free energy =  -0.179994087206E+04  energy without entropy=  -0.179994087206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.3215: real time      0.3325
  RMM-DIIS:  cpu time      0.9976: real time      1.0127
    ORTHCH:  cpu time      0.0673: real time      0.0686
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.4581: real time      1.4860

 eigenvalue-minimisations  :  1179
 total energy-change (2. order) :-0.4641777E-05  (-0.4280516E-04)
 number of electron    1200.0000022 magnetization 
 augmentation part      -32.0525991 magnetization 

  free energy =  -0.179994087670E+04  energy without entropy=  -0.179994087670E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0620: real time      0.0624
    FORLOC:  cpu time      0.0401: real time      0.0402
    FORNL :  cpu time      0.6570: real time      0.6659
    FORCOR:  cpu time      0.1171: real time      0.1176
    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  =     -1799.94087670 eV

  energy  without entropy=    -1799.94087670  energy(sigma->0) =    -1799.94087670
 
 d Force =-0.4478209E-01[-0.103E+00, 0.138E-01]  d Energy =-0.4454181E-01-0.240E-03
 d Force = 0.3362287E+00[ 0.422E-01, 0.630E+00]  d Ewald  = 0.3361622E+00 0.665E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0770: real time      0.0985


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.929538    1.071787
  FORCE total and by dimension   18.563901    2.567927
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.940877  see above
  kinetic energy EKIN   =        11.592533
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.348344 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1840: real time      0.2197
    FEWALD:  cpu time      0.0075: real time      0.0075

 real space projection operators:
  total allocation   :     135938.54 KBytes
  max/ min on nodes  :       6995.95       4328.48

    ORTHCH:  cpu time      0.2228: real time      0.2242
     LOOP+:  cpu time      8.9537: real time      9.1006


--------------------------------------- Iteration    976(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.8243: real time      2.8454
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.9480: real time      2.9699

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.4270876E-01  (-0.1921626E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0542424 magnetization 

  free energy =  -0.179989816330E+04  energy without entropy=  -0.179989816330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2308: real time      0.2323
  RMM-DIIS:  cpu time      1.0519: real time      1.0592
    ORTHCH:  cpu time      0.0572: real time      0.0575
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4651: real time      1.4751

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1384810E-02  (-0.1526024E-02)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0542273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6623
  0.6623

  free energy =  -0.179989954811E+04  energy without entropy=  -0.179989954811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2292: real time      0.2310
  RMM-DIIS:  cpu time      1.2178: real time      1.2281
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6261: real time      1.6394

 eigenvalue-minimisations  :  1806
 total energy-change (2. order) :-0.3641452E-03  (-0.3708009E-03)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0542072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7309
  0.7309  0.7309

  free energy =  -0.179989991226E+04  energy without entropy=  -0.179989991226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0594
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2296: real time      0.2311
  RMM-DIIS:  cpu time      0.8304: real time      0.8368
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1873: real time      1.1962

 eigenvalue-minimisations  :  1170
 total energy-change (2. order) :-0.7479735E-05  (-0.4253170E-04)
 number of electron    1200.0000026 magnetization 
 augmentation part      -32.0542072 magnetization 

  free energy =  -0.179989991974E+04  energy without entropy=  -0.179989991974E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5820: real time      0.5857
    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  =     -1799.89991974 eV

  energy  without entropy=    -1799.89991974  energy(sigma->0) =    -1799.89991974
 
 d Force =-0.4123946E-01[-0.994E-01, 0.169E-01]  d Energy =-0.4095696E-01-0.282E-03
 d Force = 0.4478965E+00[ 0.157E+00, 0.738E+00]  d Ewald  = 0.4478364E+00 0.601E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.793531    1.073211
  FORCE total and by dimension   18.588558    2.459135
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.899920  see above
  kinetic energy EKIN   =        11.551392
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.348528 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1938: real time      0.2061
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135934.47 KBytes
  max/ min on nodes  :       6995.03       4329.09

    ORTHCH:  cpu time      0.2215: real time      0.2229
     LOOP+:  cpu time      8.5682: real time      8.6464


--------------------------------------- Iteration    977(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0609
    SETDIJ:  cpu time      0.0112: real time      0.0112
     EDDAV:  cpu time      2.7824: real time      2.8039
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9077: real time      2.9300

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.3781097E-01  (-0.1689215E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0553813 magnetization 

  free energy =  -0.179986210129E+04  energy without entropy=  -0.179986210129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   2)  ---------------------------------------


    POTLOK:  cpu time      0.1106: real time      0.1112
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2262: real time      0.2279
  RMM-DIIS:  cpu time      1.1265: real time      1.1348
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.5836: real time      1.5948

 eigenvalue-minimisations  :  1525
 total energy-change (2. order) :-0.1713004E-02  (-0.1864574E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0558808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6787
  0.6787

  free energy =  -0.179986381429E+04  energy without entropy=  -0.179986381429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0593
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2302: real time      0.2327
  RMM-DIIS:  cpu time      1.2319: real time      1.2411
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0518: real time      0.0521
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6425: real time      1.6555

 eigenvalue-minimisations  :  1814
 total energy-change (2. order) :-0.4815573E-03  (-0.4887337E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0561957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6666
  0.6666  0.6666

  free energy =  -0.179986429585E+04  energy without entropy=  -0.179986429585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2309: real time      0.2389
  RMM-DIIS:  cpu time      0.8354: real time      0.8414
    ORTHCH:  cpu time      0.0562: real time      0.0566
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.1944: real time      1.2093

 eigenvalue-minimisations  :  1194
 total energy-change (2. order) :-0.2102961E-04  (-0.4794506E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0561957 magnetization 

  free energy =  -0.179986431688E+04  energy without entropy=  -0.179986431688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0507
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5834: real time      0.5867
    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  =     -1799.86431688 eV

  energy  without entropy=    -1799.86431688  energy(sigma->0) =    -1799.86431688
 
 d Force =-0.3589065E-01[-0.935E-01, 0.217E-01]  d Energy =-0.3560286E-01-0.288E-03
 d Force = 0.5754333E+00[ 0.289E+00, 0.862E+00]  d Ewald  = 0.5753698E+00 0.635E-04


--------------------------------------------------------------------------------------------------------


    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     2.619021    1.074287
  FORCE total and by dimension   18.607202    2.312751
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.864317  see above
  kinetic energy EKIN   =        11.515585
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.95 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.348732 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1895: real time      0.2006
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135925.38 KBytes
  max/ min on nodes  :       6994.69       4327.50

    ORTHCH:  cpu time      0.2209: real time      0.2223
     LOOP+:  cpu time      8.6713: real time      8.7543


--------------------------------------- Iteration    978(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0119: real time      0.0119
     EDDAV:  cpu time      2.8056: real time      2.8262
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9288: real time      2.9502

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.3071299E-01  (-0.2338808E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0581503 magnetization 

  free energy =  -0.179983358286E+04  energy without entropy=  -0.179983358286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0618
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2601: real time      0.2619
  RMM-DIIS:  cpu time      1.0266: real time      1.0342
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4683: real time      1.4798

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1604728E-02  (-0.1767236E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0582663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7077
  0.7077

  free energy =  -0.179983518759E+04  energy without entropy=  -0.179983518759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2317: real time      0.2332
  RMM-DIIS:  cpu time      1.3435: real time      1.3529
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0491: real time      0.0495
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7541: real time      1.7663

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4433139E-03  (-0.4452711E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0583820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6981
  0.6981  0.6981

  free energy =  -0.179983563090E+04  energy without entropy=  -0.179983563090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0585: real time      0.0590
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2303: real time      0.2319
  RMM-DIIS:  cpu time      0.8559: real time      0.8622
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2130: real time      1.2217

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.1887215E-04  (-0.5004766E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0583820 magnetization 

  free energy =  -0.179983564978E+04  energy without entropy=  -0.179983564978E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0511
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5822: real time      0.5856
    FORCOR:  cpu time      0.1013: real time      0.1017
    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  =     -1799.83564978 eV

  energy  without entropy=    -1799.83564978  energy(sigma->0) =    -1799.83564978
 
 d Force =-0.2891127E-01[-0.861E-01, 0.283E-01]  d Energy =-0.2866710E-01-0.244E-03
 d Force = 0.7163371E+00[ 0.434E+00, 0.999E+00]  d Ewald  = 0.7162782E+00 0.590E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.412914    1.074971
  FORCE total and by dimension   18.619041    2.204232
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.835650  see above
  kinetic energy EKIN   =        11.486740
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.21 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.348910 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1886: real time      0.2010
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135925.47 KBytes
  max/ min on nodes  :       6991.78       4326.66

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.7020: real time      8.7795


--------------------------------------- Iteration    979(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0605
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7599: real time      2.7843
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.8862: real time      2.9115

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.2225024E-01  (-0.2446309E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0602745 magnetization 

  free energy =  -0.179981338066E+04  energy without entropy=  -0.179981338066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0122: real time      0.0122
    EDDIAG:  cpu time      0.2455: real time      0.2471
  RMM-DIIS:  cpu time      1.0236: real time      1.0306
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0510: real time      0.0512
    MIXING:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4497: real time      1.4594

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1523175E-02  (-0.1696833E-02)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0606826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7009
  0.7009

  free energy =  -0.179981490384E+04  energy without entropy=  -0.179981490384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.2985: real time      1.3089
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0002: real time      0.0002
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.7080: real time      1.7210

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4008787E-03  (-0.4049400E-03)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0608966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7496
  0.7496  0.7496

  free energy =  -0.179981530472E+04  energy without entropy=  -0.179981530472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0600
    SETDIJ:  cpu time      0.0113: real time      0.0114
    EDDIAG:  cpu time      0.2292: real time      0.2306
  RMM-DIIS:  cpu time      0.8829: real time      0.8895
    ORTHCH:  cpu time      0.0906: real time      0.0910
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2738: real time      1.2828

 eigenvalue-minimisations  :  1209
 total energy-change (2. order) :-0.1233898E-04  (-0.4816276E-04)
 number of electron    1200.0000029 magnetization 
 augmentation part      -32.0608966 magnetization 

  free energy =  -0.179981531706E+04  energy without entropy=  -0.179981531706E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5811: real time      0.5846
    FORCOR:  cpu time      0.1013: real time      0.1017
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.81531706 eV

  energy  without entropy=    -1799.81531706  energy(sigma->0) =    -1799.81531706
 
 d Force =-0.2055030E-01[-0.773E-01, 0.362E-01]  d Energy =-0.2033272E-01-0.218E-03
 d Force = 0.8668663E+00[ 0.589E+00, 0.115E+01]  d Ewald  = 0.8668145E+00 0.518E-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     2.457468    1.074919
  FORCE total and by dimension   18.618140    2.197952
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.815317  see above
  kinetic energy EKIN   =        11.466221
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.349096 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1861: real time      0.2450
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135918.38 KBytes
  max/ min on nodes  :       6990.43       4326.54

    ORTHCH:  cpu time      0.2228: real time      0.2244
     LOOP+:  cpu time      8.6522: real time      8.7778


--------------------------------------- Iteration    980(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0124: real time      0.0124
     EDDAV:  cpu time      2.7680: real time      2.7889
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0492: real time      0.0494
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8902: real time      2.9120

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.1329760E-01  (-0.2385554E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0625227 magnetization 

  free energy =  -0.179980200712E+04  energy without entropy=  -0.179980200712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0852: real time      0.0862
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2281: real time      0.2296
  RMM-DIIS:  cpu time      1.0341: real time      1.0413
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4701: real time      1.4804

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1717164E-02  (-0.1877520E-02)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0631113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6779
  0.6779

  free energy =  -0.179980372428E+04  energy without entropy=  -0.179980372428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0606: real time      0.0611
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2274: real time      0.2289
  RMM-DIIS:  cpu time      1.2305: real time      1.2396
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0507
    MIXING:  cpu time      0.0015: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6389: real time      1.6509

 eigenvalue-minimisations  :  1815
 total energy-change (2. order) :-0.4765805E-03  (-0.4790168E-03)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0634430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7342
  0.7342  0.7342

  free energy =  -0.179980420086E+04  energy without entropy=  -0.179980420086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2285: real time      0.2300
  RMM-DIIS:  cpu time      0.8772: real time      0.8838
    ORTHCH:  cpu time      0.0560: real time      0.0563
       DOS:  cpu time      0.0036: real time      0.0037
    --------------------------------------------
      LOOP:  cpu time      1.2366: real time      1.2456

 eigenvalue-minimisations  :  1233
 total energy-change (2. order) :-0.1652327E-04  (-0.5349506E-04)
 number of electron    1200.0000025 magnetization 
 augmentation part      -32.0634430 magnetization 

  free energy =  -0.179980421739E+04  energy without entropy=  -0.179980421739E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0742: real time      0.0750
    FORLOC:  cpu time      0.0396: real time      0.0397
    FORNL :  cpu time      0.5819: real time      0.5854
    FORCOR:  cpu time      0.1018: real time      0.1024
    FORHAR:  cpu time      0.0505: real time      0.0506
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.80421739 eV

  energy  without entropy=    -1799.80421739  energy(sigma->0) =    -1799.80421739
 
 d Force =-0.1130926E-01[-0.679E-01, 0.453E-01]  d Energy =-0.1109967E-01-0.210E-03
 d Force = 0.1022256E+01[ 0.748E+00, 0.130E+01]  d Ewald  = 0.1022199E+01 0.579E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0761: real time      0.0882


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.516877    1.074164
  FORCE total and by dimension   18.605072    2.189911
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.804217  see above
  kinetic energy EKIN   =        11.454910
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.38 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.349308 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   299.856
 mean temperature <T/S>/<1/S>  :   299.856

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.996
    WAVPRE:  cpu time      0.1910: real time      0.2583
    FEWALD:  cpu time      0.0073: real time      0.0073

 real space projection operators:
  total allocation   :     135926.77 KBytes
  max/ min on nodes  :       6990.25       4327.34

    ORTHCH:  cpu time      0.2224: real time      0.2238
     LOOP+:  cpu time      8.6013: real time      8.7628


--------------------------------------- Iteration    981(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7462: real time      2.7671
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0506: real time      0.0508
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8687: real time      2.8906

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.4015894E-02  (-0.2938210E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0652796 magnetization 

  free energy =  -0.179980018497E+04  energy without entropy=  -0.179980018497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0616
    SETDIJ:  cpu time      0.0132: real time      0.0132
    EDDIAG:  cpu time      0.2287: real time      0.2304
  RMM-DIIS:  cpu time      1.0292: real time      1.0366
    ORTHCH:  cpu time      0.0581: real time      0.0584
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4418: real time      1.4530

 eigenvalue-minimisations  :  1521
 total energy-change (2. order) :-0.1900158E-02  (-0.2030203E-02)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0658483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6347
  0.6347

  free energy =  -0.179980208513E+04  energy without entropy=  -0.179980208513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0595
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2270: real time      0.2286
  RMM-DIIS:  cpu time      1.2301: real time      1.2392
    ORTHCH:  cpu time      0.0563: real time      0.0567
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0523: real time      0.0526
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6383: real time      1.6501

 eigenvalue-minimisations  :  1813
 total energy-change (2. order) :-0.5289993E-03  (-0.5304331E-03)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0661177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7110
  0.7110  0.7110

  free energy =  -0.179980261413E+04  energy without entropy=  -0.179980261413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2291: real time      0.2306
  RMM-DIIS:  cpu time      0.9058: real time      0.9124
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2622: real time      1.2713

 eigenvalue-minimisations  :  1242
 total energy-change (2. order) :-0.2536475E-04  (-0.5592796E-04)
 number of electron    1200.0000016 magnetization 
 augmentation part      -32.0661177 magnetization 

  free energy =  -0.179980263949E+04  energy without entropy=  -0.179980263949E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5800: real time      0.5834
    FORCOR:  cpu time      0.1020: 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  =     -1799.80263949 eV

  energy  without entropy=    -1799.80263949  energy(sigma->0) =    -1799.80263949
 
 d Force =-0.1827344E-02[-0.583E-01, 0.547E-01]  d Energy =-0.1577895E-02-0.249E-03
 d Force = 0.1177217E+01[ 0.906E+00, 0.145E+01]  d Ewald  = 0.1177164E+01 0.532E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0770


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.573908    1.072570
  FORCE total and by dimension   18.577464    2.180984
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.802639  see above
  kinetic energy EKIN   =        11.453035
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.33 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.349604 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1836: real time      0.2479
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135926.75 KBytes
  max/ min on nodes  :       6988.48       4327.70

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      8.5455: real time      8.6741


--------------------------------------- Iteration    982(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0576: real time      0.0582
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7645: real time      2.7853
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0509: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      2.8869: real time      2.9088

 eigenvalue-minimisations  :  2676
 total energy-change (2. order) :-0.5121671E-02  (-0.3597146E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0679672 magnetization 

  free energy =  -0.179980773580E+04  energy without entropy=  -0.179980773580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.0276: real time      1.0352
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0515
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.4408: real time      1.4511

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1836972E-02  (-0.1971383E-02)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0686098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6587
  0.6587

  free energy =  -0.179980957277E+04  energy without entropy=  -0.179980957277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0592: real time      0.0597
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2294: real time      0.2311
  RMM-DIIS:  cpu time      1.2517: real time      1.2613
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6611: real time      1.6735

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4899789E-03  (-0.4859238E-03)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0689738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7312
  0.7312  0.7312

  free energy =  -0.179981006275E+04  energy without entropy=  -0.179981006275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2297: real time      0.2312
  RMM-DIIS:  cpu time      0.9088: real time      0.9205
    ORTHCH:  cpu time      0.0564: real time      0.0568
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2667: real time      1.2808

 eigenvalue-minimisations  :  1247
 total energy-change (2. order) :-0.2905511E-04  (-0.5995071E-04)
 number of electron    1200.0000006 magnetization 
 augmentation part      -32.0689738 magnetization 

  free energy =  -0.179981009180E+04  energy without entropy=  -0.179981009180E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0519: real time      0.0521
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5857: real time      0.5892
    FORCOR:  cpu time      0.1004: 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  =     -1799.81009180 eV

  energy  without entropy=    -1799.81009180  energy(sigma->0) =    -1799.81009180
 
 d Force = 0.7180809E-02[-0.495E-01, 0.639E-01]  d Energy = 0.7452313E-02-0.272E-03
 d Force = 0.1325887E+01[ 0.106E+01, 0.159E+01]  d Ewald  = 0.1325849E+01 0.382E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: 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     2.577426    1.070301
  FORCE total and by dimension   18.538164    2.182308
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.810092  see above
  kinetic energy EKIN   =        11.460129
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.52 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.349963 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.1847: real time      0.2413
    FEWALD:  cpu time      0.0077: real time      0.0078

 real space projection operators:
  total allocation   :     135920.64 KBytes
  max/ min on nodes  :       6987.98       4328.88

    ORTHCH:  cpu time      0.2231: real time      0.2245
     LOOP+:  cpu time      8.5953: real time      8.7549


--------------------------------------- Iteration    983(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0114: real time      0.0114
     EDDAV:  cpu time      2.9157: real time      2.9372
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      3.0405: real time      3.0628

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.1327505E-01  (-0.2388343E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0709906 magnetization 

  free energy =  -0.179982333780E+04  energy without entropy=  -0.179982333780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2313: real time      0.2329
  RMM-DIIS:  cpu time      1.0259: real time      1.0336
    ORTHCH:  cpu time      0.0557: real time      0.0561
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0018: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4375: real time      1.4480

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1482047E-02  (-0.1608342E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0715151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6561
  0.6561

  free energy =  -0.179982481985E+04  energy without entropy=  -0.179982481985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0110
    EDDIAG:  cpu time      0.2296: real time      0.2312
  RMM-DIIS:  cpu time      1.2272: real time      1.2363
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6371: real time      1.6492

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4098529E-03  (-0.4106315E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0717550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7421
  0.7421  0.7421

  free energy =  -0.179982522970E+04  energy without entropy=  -0.179982522970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2285: real time      0.2302
  RMM-DIIS:  cpu time      0.8674: real time      0.8742
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0003: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2225: real time      1.2318

 eigenvalue-minimisations  :  1197
 total energy-change (2. order) :-0.1788518E-04  (-0.4698032E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.0717550 magnetization 

  free energy =  -0.179982524759E+04  energy without entropy=  -0.179982524759E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0508: real time      0.0510
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5833: real time      0.5868
    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  =     -1799.82524759 eV

  energy  without entropy=    -1799.82524759  energy(sigma->0) =    -1799.82524759
 
 d Force = 0.1491638E-01[-0.421E-01, 0.720E-01]  d Energy = 0.1515578E-01-0.239E-03
 d Force = 0.1462085E+01[ 0.120E+01, 0.173E+01]  d Ewald  = 0.1462061E+01 0.247E-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     2.531672    1.067383
  FORCE total and by dimension   18.487618    2.216013
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.825248  see above
  kinetic energy EKIN   =        11.474917
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.90 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.350331 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.994
    WAVPRE:  cpu time      0.1880: real time      0.2001
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135939.20 KBytes
  max/ min on nodes  :       6986.07       4331.37

    ORTHCH:  cpu time      0.2245: real time      0.2259
     LOOP+:  cpu time      8.6779: real time      8.7545


--------------------------------------- Iteration    984(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0110: real time      0.0111
     EDDAV:  cpu time      3.4849: real time      3.5092
       DOS:  cpu time      0.0003: real time      0.0003
    CHARGE:  cpu time      0.0494: real time      0.0497
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      3.6062: real time      3.6314

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) :-0.1918583E-01  (-0.2097556E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0733126 magnetization 

  free energy =  -0.179984441553E+04  energy without entropy=  -0.179984441553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0887
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.0268: real time      1.0343
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0520: real time      0.0523
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4689: real time      1.4792

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1453912E-02  (-0.1565563E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0742521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7001
  0.7001

  free energy =  -0.179984586944E+04  energy without entropy=  -0.179984586944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2315: real time      0.2330
  RMM-DIIS:  cpu time      1.2321: real time      1.2414
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6445: real time      1.6566

 eigenvalue-minimisations  :  1810
 total energy-change (2. order) :-0.4011886E-03  (-0.4003549E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0747529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6816
  0.6816  0.6816

  free energy =  -0.179984627063E+04  energy without entropy=  -0.179984627063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0608
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2328: real time      0.2343
  RMM-DIIS:  cpu time      0.8333: real time      0.8399
    ORTHCH:  cpu time      0.0581: real time      0.0585
       DOS:  cpu time      0.0004: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.1961: real time      1.2052

 eigenvalue-minimisations  :  1168
 total energy-change (2. order) :-0.2053841E-04  (-0.4282143E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0747529 magnetization 

  free energy =  -0.179984629117E+04  energy without entropy=  -0.179984629117E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0513
    FORLOC:  cpu time      0.0385: real time      0.0387
    FORNL :  cpu time      0.5821: real time      0.5856
    FORCOR:  cpu time      0.1015: real time      0.1018
    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  =     -1799.84629117 eV

  energy  without entropy=    -1799.84629117  energy(sigma->0) =    -1799.84629117
 
 d Force = 0.2076632E-01[-0.368E-01, 0.783E-01]  d Energy = 0.2104358E-01-0.277E-03
 d Force = 0.1579955E+01[ 0.131E+01, 0.185E+01]  d Ewald  = 0.1579940E+01 0.147E-04


--------------------------------------------------------------------------------------------------------


    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     2.442299    1.064023
  FORCE total and by dimension   18.429426    2.204088
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.846291  see above
  kinetic energy EKIN   =        11.495525
  kin. lattice  EKIN_LAT=         0.000000  (temperature  297.43 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.350767 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1850: real time      0.6398
    FEWALD:  cpu time      0.0073: real time      0.0074

 real space projection operators:
  total allocation   :     135946.59 KBytes
  max/ min on nodes  :       6983.78       4330.77

    ORTHCH:  cpu time      0.2222: real time      0.2235
     LOOP+:  cpu time      9.2511: real time      9.7735


--------------------------------------- Iteration    985(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0604
    SETDIJ:  cpu time      0.0120: real time      0.0121
     EDDAV:  cpu time      2.8439: real time      2.8650
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.9687: real time      2.9907

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) :-0.2231687E-01  (-0.2639969E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0764492 magnetization 

  free energy =  -0.179986858750E+04  energy without entropy=  -0.179986858749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0694
    SETDIJ:  cpu time      0.0126: real time      0.0127
    EDDIAG:  cpu time      0.2748: real time      0.2766
  RMM-DIIS:  cpu time      1.0276: real time      1.0348
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0508: real time      0.0511
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      1.4918: real time      1.5030

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1621148E-02  (-0.1699677E-02)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0771922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6876
  0.6876

  free energy =  -0.179987020865E+04  energy without entropy=  -0.179987020864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0114: real time      0.0114
    EDDIAG:  cpu time      0.2311: real time      0.2327
  RMM-DIIS:  cpu time      1.2207: real time      1.2300
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0522: real time      0.0525
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6333: real time      1.6454

 eigenvalue-minimisations  :  1798
 total energy-change (2. order) :-0.4097313E-03  (-0.4089158E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0775568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6571
  0.6571  0.6571

  free energy =  -0.179987061838E+04  energy without entropy=  -0.179987061837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2296: real time      0.2313
  RMM-DIIS:  cpu time      0.8395: real time      0.8461
    ORTHCH:  cpu time      0.0571: real time      0.0574
       DOS:  cpu time      0.0004: real time      0.0004
    --------------------------------------------
      LOOP:  cpu time      1.1972: real time      1.2064

 eigenvalue-minimisations  :  1200
 total energy-change (2. order) :-0.3052082E-04  (-0.4733718E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.0775568 magnetization 

  free energy =  -0.179987064890E+04  energy without entropy=  -0.179987064889E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0510
    FORLOC:  cpu time      0.0381: real time      0.0383
    FORNL :  cpu time      0.5817: real time      0.5850
    FORCOR:  cpu time      0.1005: real time      0.1009
    FORHAR:  cpu time      0.0494: real time      0.0495
    MIXING:  cpu time      0.0016: real time      0.0016
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.87064890 eV

  energy  without entropy=    -1799.87064889  energy(sigma->0) =    -1799.87064890
 
 d Force = 0.2408915E-01[-0.342E-01, 0.824E-01]  d Energy = 0.2435773E-01-0.269E-03
 d Force = 0.1673964E+01[ 0.141E+01, 0.194E+01]  d Ewald  = 0.1673968E+01-0.391E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0899


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.375167    1.060523
  FORCE total and by dimension   18.368805    2.147105
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.870649  see above
  kinetic energy EKIN   =        11.519433
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.05 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.351216 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1889: real time      0.2011
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135941.18 KBytes
  max/ min on nodes  :       6980.48       4329.78

    ORTHCH:  cpu time      0.2243: real time      0.2256
     LOOP+:  cpu time      8.6296: real time      8.7181


--------------------------------------- Iteration    986(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0121: real time      0.0122
     EDDAV:  cpu time      2.7628: real time      2.7829
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0516: real time      0.0519
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      2.8880: real time      2.9089

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.2267752E-01  (-0.2961413E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0791036 magnetization 

  free energy =  -0.179989329589E+04  energy without entropy=  -0.179989329580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2681: real time      0.2697
  RMM-DIIS:  cpu time      1.0294: real time      1.0366
    ORTHCH:  cpu time      0.0885: real time      0.0889
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.0517: real time      0.0519
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.5112: real time      1.5212

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1716611E-02  (-0.1812759E-02)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0800646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6566
  0.6566

  free energy =  -0.179989501251E+04  energy without entropy=  -0.179989501240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0597
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2348: real time      0.2364
  RMM-DIIS:  cpu time      1.2463: real time      1.2560
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6618: real time      1.6742

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4459982E-03  (-0.4447695E-03)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0806092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6226
  0.6226  0.6226

  free energy =  -0.179989545850E+04  energy without entropy=  -0.179989545840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0581: real time      0.0587
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2355: real time      0.2370
  RMM-DIIS:  cpu time      0.8609: real time      0.8671
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      1.2240: real time      1.2325

 eigenvalue-minimisations  :  1210
 total energy-change (2. order) :-0.3149858E-04  (-0.5215417E-04)
 number of electron    1199.9999991 magnetization 
 augmentation part      -32.0806092 magnetization 

  free energy =  -0.179989549000E+04  energy without entropy=  -0.179989548991E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0515: real time      0.0518
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.6213: real time      0.6281
    FORCOR:  cpu time      0.1010: real time      0.1014
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.89549000 eV

  energy  without entropy=    -1799.89548991  energy(sigma->0) =    -1799.89548995
 
 d Force = 0.2457927E-01[-0.344E-01, 0.835E-01]  d Energy = 0.2484110E-01-0.262E-03
 d Force = 0.1739620E+01[ 0.147E+01, 0.201E+01]  d Ewald  = 0.1739633E+01-0.132E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0765: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.370253    1.057317
  FORCE total and by dimension   18.313274    2.113112
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.895490  see above
  kinetic energy EKIN   =        11.543828
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.351662 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1894: real time      0.2006
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135944.52 KBytes
  max/ min on nodes  :       6979.20       4330.58

    ORTHCH:  cpu time      0.2234: real time      0.2247
     LOOP+:  cpu time      8.6655: real time      8.7423


--------------------------------------- Iteration    987(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0113: real time      0.0113
     EDDAV:  cpu time      2.7410: real time      2.7611
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      2.8652: real time      2.8862

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.2032736E-01  (-0.3374627E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0825083 magnetization 

  free energy =  -0.179991578586E+04  energy without entropy=  -0.179991578491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0895: real time      0.0900
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2288: real time      0.2304
  RMM-DIIS:  cpu time      1.0265: real time      1.0338
    ORTHCH:  cpu time      0.0560: real time      0.0564
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.4659: real time      1.4759

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1693557E-02  (-0.1815577E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0831472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6205
  0.6205

  free energy =  -0.179991747942E+04  energy without entropy=  -0.179991747844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0610
    SETDIJ:  cpu time      0.0111: real time      0.0111
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.2586: real time      1.2742
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0004: real time      0.0004
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6688: real time      1.6873

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4338877E-03  (-0.4351211E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0834540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7069
  0.7069  0.7069

  free energy =  -0.179991791330E+04  energy without entropy=  -0.179991791236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0598
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2282: real time      0.2299
  RMM-DIIS:  cpu time      0.8741: real time      0.8801
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2297: real time      1.2382

 eigenvalue-minimisations  :  1221
 total energy-change (2. order) :-0.1903224E-04  (-0.5220229E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0834540 magnetization 

  free energy =  -0.179991793234E+04  energy without entropy=  -0.179991793142E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0502: real time      0.0505
    FORLOC:  cpu time      0.0384: real time      0.0385
    FORNL :  cpu time      0.5829: real time      0.5862
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0499: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.91793234 eV

  energy  without entropy=    -1799.91793142  energy(sigma->0) =    -1799.91793188
 
 d Force = 0.2215385E-01[-0.376E-01, 0.819E-01]  d Energy = 0.2244233E-01-0.288E-03
 d Force = 0.1773257E+01[ 0.151E+01, 0.204E+01]  d Ewald  = 0.1773290E+01-0.328E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.361615    1.054661
  FORCE total and by dimension   18.267260    2.092783
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.917932  see above
  kinetic energy EKIN   =        11.565805
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.25 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.352127 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.992
    WAVPRE:  cpu time      0.1896: real time      0.2016
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135942.71 KBytes
  max/ min on nodes  :       6978.93       4330.67

    ORTHCH:  cpu time      0.2229: real time      0.2241
     LOOP+:  cpu time      8.5686: real time      8.6486


--------------------------------------- Iteration    988(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0115: real time      0.0116
     EDDAV:  cpu time      2.7193: real time      2.7391
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0499: real time      0.0502
    MIXING:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time      2.8422: real time      2.8628

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) :-0.1477422E-01  (-0.2680042E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0851009 magnetization 

  free energy =  -0.179993268753E+04  energy without entropy=  -0.179993268088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0614
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2317: real time      0.2333
  RMM-DIIS:  cpu time      1.0241: real time      1.0311
    ORTHCH:  cpu time      0.0568: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0518: real time      0.0520
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4370: real time      1.4482

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1712330E-02  (-0.1889425E-02)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0861214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6423
  0.6423

  free energy =  -0.179993439986E+04  energy without entropy=  -0.179993439267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0886: real time      0.0892
    SETDIJ:  cpu time      0.0140: real time      0.0141
    EDDIAG:  cpu time      0.2560: real time      0.2575
  RMM-DIIS:  cpu time      1.2215: real time      1.2305
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0511: real time      0.0517
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6899: real time      1.7019

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4854959E-03  (-0.4913585E-03)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0866851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7542
  0.7542  0.7542

  free energy =  -0.179993488535E+04  energy without entropy=  -0.179993487847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0117: real time      0.0117
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      0.9088: real time      0.9152
    ORTHCH:  cpu time      0.0572: real time      0.0576
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2655: real time      1.2743

 eigenvalue-minimisations  :  1251
 total energy-change (2. order) :-0.1134291E-04  (-0.5613314E-04)
 number of electron    1199.9999984 magnetization 
 augmentation part      -32.0866851 magnetization 

  free energy =  -0.179993489669E+04  energy without entropy=  -0.179993489013E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0661: real time      0.0663
    FORLOC:  cpu time      0.0383: real time      0.0385
    FORNL :  cpu time      0.5844: real time      0.5877
    FORCOR:  cpu time      0.1006: real time      0.1010
    FORHAR:  cpu time      0.0493: real time      0.0496
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.93489669 eV

  energy  without entropy=    -1799.93489013  energy(sigma->0) =    -1799.93489341
 
 d Force = 0.1674874E-01[-0.438E-01, 0.773E-01]  d Energy = 0.1696436E-01-0.216E-03
 d Force = 0.1772929E+01[ 0.150E+01, 0.204E+01]  d Ewald  = 0.1772969E+01-0.401E-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     2.345868    1.053087
  FORCE total and by dimension   18.240004    2.067032
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.934897  see above
  kinetic energy EKIN   =        11.582404
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.68 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.352493 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1887: real time      0.2017
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135950.87 KBytes
  max/ min on nodes  :       6978.75       4331.08

    ORTHCH:  cpu time      0.2241: real time      0.2254
     LOOP+:  cpu time      8.5909: real time      8.6663


--------------------------------------- Iteration    989(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0589
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.6565: real time      2.6761
       DOS:  cpu time      0.0013: real time      0.0013
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0023: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.7796: real time      2.8001

 eigenvalue-minimisations  :  2652
 total energy-change (2. order) :-0.6744890E-02  (-0.2986855E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0886188 magnetization 

  free energy =  -0.179994163024E+04  energy without entropy=  -0.179994159359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0130: real time      0.0130
    EDDIAG:  cpu time      0.2298: real time      0.2313
  RMM-DIIS:  cpu time      1.0577: real time      1.0672
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4692: real time      1.4814

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1789666E-02  (-0.1970262E-02)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0892105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6884
  0.6884

  free energy =  -0.179994341991E+04  energy without entropy=  -0.179994338195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2832: real time      0.2857
  RMM-DIIS:  cpu time      1.2226: real time      1.2313
    ORTHCH:  cpu time      0.0574: real time      0.0577
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0515: real time      0.0517
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6886: real time      1.7008

 eigenvalue-minimisations  :  1799
 total energy-change (2. order) :-0.4707438E-03  (-0.4678225E-03)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0895007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  0.7913  0.7913

  free energy =  -0.179994389065E+04  energy without entropy=  -0.179994385404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0600
    SETDIJ:  cpu time      0.0111: real time      0.0112
    EDDIAG:  cpu time      0.2283: real time      0.2298
  RMM-DIIS:  cpu time      0.9166: real time      0.9229
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0005: real time      0.0005
    --------------------------------------------
      LOOP:  cpu time      1.2730: real time      1.2816

 eigenvalue-minimisations  :  1260
 total energy-change (2. order) :-0.2189388E-04  (-0.6108409E-04)
 number of electron    1199.9999986 magnetization 
 augmentation part      -32.0895007 magnetization 

  free energy =  -0.179994391255E+04  energy without entropy=  -0.179994387702E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0490: real time      0.0493
    FORLOC:  cpu time      0.0533: real time      0.0535
    FORNL :  cpu time      0.6201: real time      0.6235
    FORCOR:  cpu time      0.1009: real time      0.1014
    FORHAR:  cpu time      0.0496: real time      0.0498
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.94391255 eV

  energy  without entropy=    -1799.94387702  energy(sigma->0) =    -1799.94389478
 
 d Force = 0.8774116E-02[-0.524E-01, 0.699E-01]  d Energy = 0.9015850E-02-0.242E-03
 d Force = 0.1737493E+01[ 0.147E+01, 0.201E+01]  d Ewald  = 0.1737540E+01-0.466E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0766


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.323851    1.052664
  FORCE total and by dimension   18.232679    2.035345
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.943913  see above
  kinetic energy EKIN   =        11.591064
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.91 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.352848 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.993
    WAVPRE:  cpu time      0.1894: real time      0.2007
    FEWALD:  cpu time      0.0071: real time      0.0072

 real space projection operators:
  total allocation   :     135950.62 KBytes
  max/ min on nodes  :       6977.54       4331.74

    ORTHCH:  cpu time      0.2232: real time      0.2244
     LOOP+:  cpu time      8.6008: real time      8.6801


--------------------------------------- Iteration    990(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0599
    SETDIJ:  cpu time      0.0110: real time      0.0110
     EDDAV:  cpu time      2.7575: real time      2.7781
       DOS:  cpu time      0.0015: real time      0.0015
    CHARGE:  cpu time      0.0501: real time      0.0503
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      2.8815: real time      2.9030

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.3138934E-02  (-0.3078103E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0908758 magnetization 

  free energy =  -0.179994075172E+04  energy without entropy=  -0.179994060360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2295: real time      0.2310
  RMM-DIIS:  cpu time      1.0287: real time      1.0359
    ORTHCH:  cpu time      0.0566: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.4400: real time      1.4499

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1783112E-02  (-0.1918267E-02)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0920676 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7021
  0.7021

  free energy =  -0.179994253483E+04  energy without entropy=  -0.179994238052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0591: real time      0.0596
    SETDIJ:  cpu time      0.0110: real time      0.0110
    EDDIAG:  cpu time      0.2302: real time      0.2320
  RMM-DIIS:  cpu time      1.2239: real time      1.2330
    ORTHCH:  cpu time      0.0583: real time      0.0587
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0016: real time      0.0016
    --------------------------------------------
      LOOP:  cpu time      1.6348: real time      1.6469

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4868581E-03  (-0.4803469E-03)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0927348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6965
  0.6965  0.6965

  free energy =  -0.179994302169E+04  energy without entropy=  -0.179994287350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0583: real time      0.0588
    SETDIJ:  cpu time      0.0118: real time      0.0118
    EDDIAG:  cpu time      0.2286: real time      0.2301
  RMM-DIIS:  cpu time      0.8559: real time      0.8620
    ORTHCH:  cpu time      0.0569: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2120: real time      1.2206

 eigenvalue-minimisations  :  1211
 total energy-change (2. order) :-0.2882670E-04  (-0.5465651E-04)
 number of electron    1199.9999990 magnetization 
 augmentation part      -32.0927348 magnetization 

  free energy =  -0.179994305051E+04  energy without entropy=  -0.179994290531E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0514: real time      0.0517
    FORLOC:  cpu time      0.0382: real time      0.0384
    FORNL :  cpu time      0.5825: real time      0.5859
    FORCOR:  cpu time      0.1005: real time      0.1011
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0024: real time      0.0024
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.94305051 eV

  energy  without entropy=    -1799.94290531  energy(sigma->0) =    -1799.94297791
 
 d Force =-0.1091501E-02[-0.626E-01, 0.604E-01]  d Energy =-0.8620317E-03-0.229E-03
 d Force = 0.1667629E+01[ 0.140E+01, 0.194E+01]  d Ewald  = 0.1667686E+01-0.569E-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     2.293636    1.053676
  FORCE total and by dimension   18.250196    2.007676
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.943051  see above
  kinetic energy EKIN   =        11.589910
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.88 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.353141 eV

  maximum distance moved by ions :      0.11E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   298.264
 mean temperature <T/S>/<1/S>  :   298.264

 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.994
    WAVPRE:  cpu time      0.1929: real time      0.2131
    FEWALD:  cpu time      0.0070: real time      0.0070

 real space projection operators:
  total allocation   :     135951.11 KBytes
  max/ min on nodes  :       6976.52       4332.64

    ORTHCH:  cpu time      0.2234: real time      0.2248
     LOOP+:  cpu time      8.5127: real time      8.5958


--------------------------------------- Iteration    991(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0589: real time      0.0595
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8195: real time      2.8410
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0521: real time      0.0524
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      2.9452: real time      2.9676

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.1412348E-01  (-0.2985150E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0951228 magnetization 

  free energy =  -0.179992889821E+04  energy without entropy=  -0.179992843601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0878: real time      0.0884
    SETDIJ:  cpu time      0.0119: real time      0.0120
    EDDIAG:  cpu time      0.2276: real time      0.2292
  RMM-DIIS:  cpu time      1.0244: real time      1.0319
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0513: real time      0.0516
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4614: real time      1.4718

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1839040E-02  (-0.1937067E-02)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0954945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6889
  0.6889

  free energy =  -0.179993073725E+04  energy without entropy=  -0.179993028076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0602
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2278: real time      0.2293
  RMM-DIIS:  cpu time      1.2301: real time      1.2397
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6393: real time      1.6517

 eigenvalue-minimisations  :  1817
 total energy-change (2. order) :-0.5135085E-03  (-0.5103551E-03)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0958032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6301
  0.6301  0.6301

  free energy =  -0.179993125076E+04  energy without entropy=  -0.179993080499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2289: real time      0.2305
  RMM-DIIS:  cpu time      0.8543: real time      0.8615
    ORTHCH:  cpu time      0.0563: real time      0.0566
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2113: real time      1.2211

 eigenvalue-minimisations  :  1212
 total energy-change (2. order) :-0.3442462E-04  (-0.5336086E-04)
 number of electron    1199.9999993 magnetization 
 augmentation part      -32.0958032 magnetization 

  free energy =  -0.179993128518E+04  energy without entropy=  -0.179993084377E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0505: real time      0.0508
    FORLOC:  cpu time      0.0386: real time      0.0388
    FORNL :  cpu time      0.5840: real time      0.5875
    FORCOR:  cpu time      0.1018: real time      0.1022
    FORHAR:  cpu time      0.0505: real time      0.0507
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.93128518 eV

  energy  without entropy=    -1799.93084377  energy(sigma->0) =    -1799.93106448
 
 d Force =-0.1204951E-01[-0.738E-01, 0.497E-01]  d Energy =-0.1176533E-01-0.284E-03
 d Force = 0.1565021E+01[ 0.129E+01, 0.184E+01]  d Ewald  = 0.1565089E+01-0.679E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0744: real time      0.0806


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.265395    1.056167
  FORCE total and by dimension   18.293356    2.027347
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.931285  see above
  kinetic energy EKIN   =        11.577851
  kin. lattice  EKIN_LAT=         0.000000  (temperature  299.56 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.353434 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.995
    WAVPRE:  cpu time      0.2147: real time      0.2503
    FEWALD:  cpu time      0.0107: real time      0.0107

 real space projection operators:
  total allocation   :     135956.12 KBytes
  max/ min on nodes  :       6973.17       4333.30

    ORTHCH:  cpu time      0.2267: real time      0.2280
     LOOP+:  cpu time      8.6302: real time      8.7389


--------------------------------------- Iteration    992(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0603
    SETDIJ:  cpu time      0.0115: real time      0.0115
     EDDAV:  cpu time      2.8110: real time      2.8320
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0497: real time      0.0500
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      2.9347: real time      2.9566

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.2525009E-01  (-0.2932400E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0983181 magnetization 

  free energy =  -0.179990600066E+04  energy without entropy=  -0.179990494380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0605: real time      0.0619
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2301: real time      0.2317
  RMM-DIIS:  cpu time      1.0270: real time      1.0344
    ORTHCH:  cpu time      0.0568: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4399: real time      1.4509

 eigenvalue-minimisations  :  1515
 total energy-change (2. order) :-0.1791014E-02  (-0.1896259E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0989479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6597
  0.6597

  free energy =  -0.179990779168E+04  energy without entropy=  -0.179990672631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0117: real time      0.0118
    EDDIAG:  cpu time      0.2281: real time      0.2297
  RMM-DIIS:  cpu time      1.2393: real time      1.2486
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.0504: real time      0.0507
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.6482: real time      1.6603

 eigenvalue-minimisations  :  1820
 total energy-change (2. order) :-0.4929441E-03  (-0.4946151E-03)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0993299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6280
  0.6280  0.6280

  free energy =  -0.179990828462E+04  energy without entropy=  -0.179990724764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2273: real time      0.2288
  RMM-DIIS:  cpu time      0.8459: real time      0.8520
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2021: real time      1.2106

 eigenvalue-minimisations  :  1214
 total energy-change (2. order) :-0.2934985E-04  (-0.5282683E-04)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.0993299 magnetization 

  free energy =  -0.179990831397E+04  energy without entropy=  -0.179990728498E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0507: real time      0.0510
    FORLOC:  cpu time      0.0385: real time      0.0386
    FORNL :  cpu time      0.5853: real time      0.5888
    FORCOR:  cpu time      0.1005: real time      0.1011
    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  =     -1799.90831397 eV

  energy  without entropy=    -1799.90728498  energy(sigma->0) =    -1799.90779948
 
 d Force =-0.2330993E-01[-0.850E-01, 0.384E-01]  d Energy =-0.2297121E-01-0.339E-03
 d Force = 0.1432604E+01[ 0.116E+01, 0.171E+01]  d Ewald  = 0.1432670E+01-0.661E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0749: real time      0.0757


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.291970    1.060195
  FORCE total and by dimension   18.363120    2.171982
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.908314  see above
  kinetic energy EKIN   =        11.554590
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.96 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.353724 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.996
    WAVPRE:  cpu time      0.1887: real time      0.2011
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135960.79 KBytes
  max/ min on nodes  :       6974.91       4332.74

    ORTHCH:  cpu time      0.2668: real time      0.2684
     LOOP+:  cpu time      8.6149: real time      8.6918


--------------------------------------- Iteration    993(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0604
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7981: real time      2.8184
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0503: real time      0.0505
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9214: real time      2.9428

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.3580232E-01  (-0.3113379E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1020973 magnetization 

  free energy =  -0.179987248230E+04  energy without entropy=  -0.179987051694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0608
    SETDIJ:  cpu time      0.0119: real time      0.0119
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0578: real time      1.0650
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0508: real time      0.0510
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4693: real time      1.4792

 eigenvalue-minimisations  :  1513
 total energy-change (2. order) :-0.1771957E-02  (-0.1911208E-02)
 number of electron    1199.9999995 magnetization 
 augmentation part      -32.1024925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6406
  0.6406

  free energy =  -0.179987425426E+04  energy without entropy=  -0.179987227677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0871: real time      0.0877
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2577: real time      0.2592
  RMM-DIIS:  cpu time      1.2338: real time      1.2426
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0005: real time      0.0005
    CHARGE:  cpu time      0.0517: real time      0.0520
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.7004: real time      1.7121

 eigenvalue-minimisations  :  1804
 total energy-change (2. order) :-0.4689579E-03  (-0.4741144E-03)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1026990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6991
  0.6991  0.6991

  free energy =  -0.179987472321E+04  energy without entropy=  -0.179987278711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0593: real time      0.0598
    SETDIJ:  cpu time      0.0123: real time      0.0123
    EDDIAG:  cpu time      0.2285: real time      0.2299
  RMM-DIIS:  cpu time      0.9123: real time      0.9187
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2694: real time      1.2782

 eigenvalue-minimisations  :  1228
 total energy-change (2. order) :-0.1796710E-04  (-0.5395955E-04)
 number of electron    1199.9999994 magnetization 
 augmentation part      -32.1026990 magnetization 

  free energy =  -0.179987474118E+04  energy without entropy=  -0.179987281580E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0380: real time      0.0381
    FORNL :  cpu time      0.5852: real time      0.5886
    FORCOR:  cpu time      0.1011: real time      0.1051
    FORHAR:  cpu time      0.0493: 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  =     -1799.87474118 eV

  energy  without entropy=    -1799.87281580  energy(sigma->0) =    -1799.87377849
 
 d Force =-0.3384369E-01[-0.952E-01, 0.275E-01]  d Energy =-0.3357279E-01-0.271E-03
 d Force = 0.1274129E+01[ 0.100E+01, 0.155E+01]  d Ewald  = 0.1274197E+01-0.674E-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     2.411502    1.065311
  FORCE total and by dimension   18.451731    2.294666
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.874741  see above
  kinetic energy EKIN   =        11.520843
  kin. lattice  EKIN_LAT=         0.000000  (temperature  298.09 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.353898 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.997
    WAVPRE:  cpu time      0.1841: real time      0.2272
    FEWALD:  cpu time      0.0082: real time      0.0082

 real space projection operators:
  total allocation   :     135954.75 KBytes
  max/ min on nodes  :       6976.05       4333.64

    ORTHCH:  cpu time      0.2231: real time      0.2249
     LOOP+:  cpu time      8.6969: real time      8.8092


--------------------------------------- Iteration    994(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0584: real time      0.0590
    SETDIJ:  cpu time      0.0109: real time      0.0110
     EDDAV:  cpu time      2.7461: real time      2.7656
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0511
    MIXING:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8681: real time      2.8885

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) : 0.4473666E-01  (-0.2890514E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1054294 magnetization 

  free energy =  -0.179982998655E+04  energy without entropy=  -0.179982695967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0934: real time      0.0941
    SETDIJ:  cpu time      0.0115: real time      0.0116
    EDDIAG:  cpu time      0.2300: real time      0.2315
  RMM-DIIS:  cpu time      1.0289: real time      1.0359
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.4740: real time      1.4837

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1807930E-02  (-0.1979109E-02)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1064464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6478
  0.6478

  free energy =  -0.179983179448E+04  energy without entropy=  -0.179982858114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0888: real time      0.0893
    SETDIJ:  cpu time      0.0136: real time      0.0138
    EDDIAG:  cpu time      0.2311: real time      0.2336
  RMM-DIIS:  cpu time      1.2325: real time      1.2413
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0510
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6753: real time      1.6880

 eigenvalue-minimisations  :  1807
 total energy-change (2. order) :-0.4895041E-03  (-0.4934928E-03)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1062893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6894
  0.6894  0.6894

  free energy =  -0.179983228399E+04  energy without entropy=  -0.179982923685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0602: real time      0.0607
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2300: real time      0.2316
  RMM-DIIS:  cpu time      0.8723: real time      0.8788
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2314: real time      1.2403

 eigenvalue-minimisations  :  1234
 total energy-change (2. order) :-0.2209323E-04  (-0.5669708E-04)
 number of electron    1199.9999988 magnetization 
 augmentation part      -32.1062893 magnetization 

  free energy =  -0.179983230608E+04  energy without entropy=  -0.179982915712E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0517: real time      0.0520
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5817: real time      0.5853
    FORCOR:  cpu time      0.1003: real time      0.1007
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.83230608 eV

  energy  without entropy=    -1799.82915712  energy(sigma->0) =    -1799.83073160
 
 d Force =-0.4271660E-01[-0.104E+00, 0.181E-01]  d Energy =-0.4243510E-01-0.281E-03
 d Force = 0.1093879E+01[ 0.819E+00, 0.137E+01]  d Ewald  = 0.1093947E+01-0.683E-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     2.517552    1.071347
  FORCE total and by dimension   18.556270    2.415044
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.832306  see above
  kinetic energy EKIN   =        11.478265
  kin. lattice  EKIN_LAT=         0.000000  (temperature  296.99 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.354041 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.998
    WAVPRE:  cpu time      0.1905: real time      0.2018
    FEWALD:  cpu time      0.0071: real time      0.0071

 real space projection operators:
  total allocation   :     135952.86 KBytes
  max/ min on nodes  :       6973.62       4332.77

    ORTHCH:  cpu time      0.2230: real time      0.2243
     LOOP+:  cpu time      8.5880: real time      8.6617


--------------------------------------- Iteration    995(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0117: real time      0.0118
     EDDAV:  cpu time      2.7156: real time      2.7365
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8400: real time      2.8618

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5104322E-01  (-0.2547614E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1097751 magnetization 

  free energy =  -0.179978124077E+04  energy without entropy=  -0.179977682658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0614
    SETDIJ:  cpu time      0.0116: real time      0.0117
    EDDIAG:  cpu time      0.2321: real time      0.2337
  RMM-DIIS:  cpu time      1.0886: real time      1.0963
    ORTHCH:  cpu time      0.0564: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0512: real time      0.0515
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.5023: real time      1.5135

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1589700E-02  (-0.1761245E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1097672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6806
  0.6806

  free energy =  -0.179978283047E+04  energy without entropy=  -0.179977841847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2305: real time      0.2321
  RMM-DIIS:  cpu time      1.2236: real time      1.2327
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0505: real time      0.0508
    MIXING:  cpu time      0.0018: real time      0.0018
    --------------------------------------------
      LOOP:  cpu time      1.6350: real time      1.6470

 eigenvalue-minimisations  :  1801
 total energy-change (2. order) :-0.4147104E-03  (-0.4188836E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1098499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7058
  0.7058  0.7058

  free energy =  -0.179978324518E+04  energy without entropy=  -0.179977883255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0194: real time      0.0195
    EDDIAG:  cpu time      0.2818: real time      0.2836
  RMM-DIIS:  cpu time      0.8799: real time      0.8861
    ORTHCH:  cpu time      0.0562: real time      0.0565
       DOS:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      1.2975: real time      1.3063

 eigenvalue-minimisations  :  1217
 total energy-change (2. order) :-0.1306603E-04  (-0.4933734E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1098499 magnetization 

  free energy =  -0.179978325825E+04  energy without entropy=  -0.179977887450E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0503: real time      0.0506
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5806: real time      0.5840
    FORCOR:  cpu time      0.1005: real time      0.1012
    FORHAR:  cpu time      0.0498: real time      0.0888
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.78325825 eV

  energy  without entropy=    -1799.77887450  energy(sigma->0) =    -1799.78106637
 
 d Force =-0.4930557E-01[-0.110E+00, 0.109E-01]  d Energy =-0.4904784E-01-0.258E-03
 d Force = 0.8963680E+00[ 0.622E+00, 0.117E+01]  d Ewald  = 0.8964447E+00-0.767E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0768: real time      0.0772


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.629270    1.077676
  FORCE total and by dimension   18.665895    2.519816
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.783258  see above
  kinetic energy EKIN   =        11.429124
  kin. lattice  EKIN_LAT=         0.000000  (temperature  295.72 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.354135 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.999
    WAVPRE:  cpu time      0.1838: real time      0.2293
    FEWALD:  cpu time      0.0072: real time      0.0072

 real space projection operators:
  total allocation   :     135957.46 KBytes
  max/ min on nodes  :       6972.96       4333.24

    ORTHCH:  cpu time      0.2231: real time      0.2244
     LOOP+:  cpu time      8.6061: real time      8.7561


--------------------------------------- Iteration    996(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0586: real time      0.0592
    SETDIJ:  cpu time      0.0116: real time      0.0116
     EDDAV:  cpu time      2.7728: real time      2.7940
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0512: real time      0.0514
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      2.8965: real time      2.9186

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.5485516E-01  (-0.2278734E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1119404 magnetization 

  free energy =  -0.179972839002E+04  energy without entropy=  -0.179972290122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0596
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2279: real time      0.2294
  RMM-DIIS:  cpu time      1.0875: real time      1.0961
    ORTHCH:  cpu time      0.0550: real time      0.0553
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0507: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.4940: real time      1.5053

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1497117E-02  (-0.1687641E-02)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1148822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6496
  0.6496

  free energy =  -0.179972988714E+04  energy without entropy=  -0.179972349475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0610
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2279: real time      0.2295
  RMM-DIIS:  cpu time      1.2262: real time      1.2352
    ORTHCH:  cpu time      0.0567: real time      0.0570
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.6361: real time      1.6482

 eigenvalue-minimisations  :  1802
 total energy-change (2. order) :-0.3935378E-03  (-0.4120162E-03)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1122707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4724
  0.4724  0.4724

  free energy =  -0.179973028067E+04  energy without entropy=  -0.179972485714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0594: real time      0.0599
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2986: real time      0.3003
  RMM-DIIS:  cpu time      0.8567: real time      0.8628
    ORTHCH:  cpu time      0.0571: real time      0.0575
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2840: real time      1.2926

 eigenvalue-minimisations  :  1207
 total energy-change (2. order) :-0.1545472E-04  (-0.4636060E-04)
 number of electron    1199.9999982 magnetization 
 augmentation part      -32.1122707 magnetization 

  free energy =  -0.179973029613E+04  energy without entropy=  -0.179972443751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0495: real time      0.0498
    FORLOC:  cpu time      0.0382: real time      0.0383
    FORNL :  cpu time      0.5827: real time      0.5863
    FORCOR:  cpu time      0.1015: real time      0.1018
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.73029613 eV

  energy  without entropy=    -1799.72443751  energy(sigma->0) =    -1799.72736682
 
 d Force =-0.5326345E-01[-0.113E+00, 0.626E-02]  d Energy =-0.5296212E-01-0.301E-03
 d Force = 0.6858537E+00[ 0.412E+00, 0.960E+00]  d Ewald  = 0.6859304E+00-0.768E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.1069: real time      0.1073


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.755756    1.084075
  FORCE total and by dimension   18.776723    2.603689
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.730296  see above
  kinetic energy EKIN   =        11.376039
  kin. lattice  EKIN_LAT=         0.000000  (temperature  294.34 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.354257 eV

  maximum distance moved by ions :      0.10E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1917: real time      0.2051
    FEWALD:  cpu time      0.0072: real time      0.0073

 real space projection operators:
  total allocation   :     135948.94 KBytes
  max/ min on nodes  :       6971.51       4332.06

    ORTHCH:  cpu time      0.2247: real time      0.2261
     LOOP+:  cpu time      8.6838: real time      8.7661


--------------------------------------- Iteration    997(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0595: real time      0.0601
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.7319: real time      2.7524
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0504: real time      0.0506
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      2.8560: real time      2.8774

 eigenvalue-minimisations  :  2748
 total energy-change (2. order) : 0.5616936E-01  (-0.2519670E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1164090 magnetization 

  free energy =  -0.179967411132E+04  energy without entropy=  -0.179966711542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0112: real time      0.0113
    EDDIAG:  cpu time      0.2338: real time      0.2354
  RMM-DIIS:  cpu time      1.0314: real time      1.0393
    ORTHCH:  cpu time      0.0561: real time      0.0566
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0503: real time      0.0506
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.4446: real time      1.4554

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1528246E-02  (-0.1769428E-02)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1162867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7258
  0.7258

  free energy =  -0.179967563956E+04  energy without entropy=  -0.179966858905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0114: real time      0.0115
    EDDIAG:  cpu time      0.2352: real time      0.2367
  RMM-DIIS:  cpu time      1.2242: real time      1.2356
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0514: real time      0.0517
    MIXING:  cpu time      0.0015: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6409: real time      1.6551

 eigenvalue-minimisations  :  1803
 total energy-change (2. order) :-0.4166784E-03  (-0.4262081E-03)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1164302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6818
  0.6818  0.6818

  free energy =  -0.179967605624E+04  energy without entropy=  -0.179966897234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0601: real time      0.0606
    SETDIJ:  cpu time      0.0110: real time      0.0111
    EDDIAG:  cpu time      0.2351: real time      0.2366
  RMM-DIIS:  cpu time      0.8588: real time      0.8653
    ORTHCH:  cpu time      0.0565: real time      0.0568
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2221: real time      1.2310

 eigenvalue-minimisations  :  1215
 total energy-change (2. order) :-0.8432740E-05  (-0.4868822E-04)
 number of electron    1199.9999989 magnetization 
 augmentation part      -32.1164302 magnetization 

  free energy =  -0.179967606468E+04  energy without entropy=  -0.179966906677E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0509: real time      0.0512
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.5812: real time      0.5846
    FORCOR:  cpu time      0.1007: real time      0.1011
    FORHAR:  cpu time      0.0497: real time      0.0499
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.67606468 eV

  energy  without entropy=    -1799.66906677  energy(sigma->0) =    -1799.67256573
 
 d Force =-0.5449417E-01[-0.113E+00, 0.441E-02]  d Energy =-0.5423145E-01-0.263E-03
 d Force = 0.4663431E+00[ 0.193E+00, 0.740E+00]  d Ewald  = 0.4664238E+00-0.807E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0764: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.856861    1.089960
  FORCE total and by dimension   18.878660    2.661103
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.676065  see above
  kinetic energy EKIN   =        11.321723
  kin. lattice  EKIN_LAT=         0.000000  (temperature  292.94 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.354342 eV

  maximum distance moved by ions :      0.11E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.2190: real time      0.2710
    FEWALD:  cpu time      0.0074: real time      0.0075

 real space projection operators:
  total allocation   :     135944.34 KBytes
  max/ min on nodes  :       6971.81       4333.72

    ORTHCH:  cpu time      0.2539: real time      0.2553
     LOOP+:  cpu time      8.5623: real time      8.6797


--------------------------------------- Iteration    998(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0624: real time      0.0631
    SETDIJ:  cpu time      0.0121: real time      0.0121
     EDDAV:  cpu time      2.6972: real time      2.7176
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.8240: real time      2.8455

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.5489202E-01  (-0.2546558E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1177499 magnetization 

  free energy =  -0.179962116422E+04  energy without entropy=  -0.179961336139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0882: real time      0.0887
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2337: real time      0.2354
  RMM-DIIS:  cpu time      1.0277: real time      1.0348
    ORTHCH:  cpu time      0.0567: real time      0.0571
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0510: real time      0.0513
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4702: real time      1.4802

 eigenvalue-minimisations  :  1514
 total energy-change (2. order) :-0.1727901E-02  (-0.2043199E-02)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1207693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6855
  0.6855

  free energy =  -0.179962289212E+04  energy without entropy=  -0.179961414278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0600: real time      0.0605
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2329: real time      0.2345
  RMM-DIIS:  cpu time      1.2101: real time      1.2195
    ORTHCH:  cpu time      0.0568: real time      0.0572
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0014: real time      0.0015
    --------------------------------------------
      LOOP:  cpu time      1.6229: real time      1.6351

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.4898469E-03  (-0.5092616E-03)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1174465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4573
  0.4573  0.4573

  free energy =  -0.179962338197E+04  energy without entropy=  -0.179961587155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0597: real time      0.0602
    SETDIJ:  cpu time      0.0113: real time      0.0113
    EDDIAG:  cpu time      0.2339: real time      0.2355
  RMM-DIIS:  cpu time      0.8919: real time      0.8988
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2539: real time      1.2633

 eigenvalue-minimisations  :  1258
 total energy-change (2. order) :-0.1467367E-04  (-0.5850112E-04)
 number of electron    1199.9999999 magnetization 
 augmentation part      -32.1174465 magnetization 

  free energy =  -0.179962339664E+04  energy without entropy=  -0.179961518481E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0680: real time      0.0684
    FORLOC:  cpu time      0.0586: real time      0.0587
    FORNL :  cpu time      0.5946: real time      0.5982
    FORCOR:  cpu time      0.0992: real time      0.1035
    FORHAR:  cpu time      0.0502: real time      0.0504
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.62339664 eV

  energy  without entropy=    -1799.61518481  energy(sigma->0) =    -1799.61929073
 
 d Force =-0.5301760E-01[-0.111E+00, 0.522E-02]  d Energy =-0.5266803E-01-0.350E-03
 d Force = 0.2412078E+00[-0.318E-01, 0.514E+00]  d Ewald  = 0.2412948E+00-0.870E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0767: real time      0.0844


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.928304    1.095040
  FORCE total and by dimension   18.966653    2.691059
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.623397  see above
  kinetic energy EKIN   =        11.268866
  kin. lattice  EKIN_LAT=         0.000000  (temperature  291.57 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.354530 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1854: real time      0.2175
    FEWALD:  cpu time      0.0076: real time      0.0076

 real space projection operators:
  total allocation   :     135941.46 KBytes
  max/ min on nodes  :       6968.33       4331.88

    ORTHCH:  cpu time      0.2244: real time      0.2258
     LOOP+:  cpu time      8.5566: real time      8.6912


--------------------------------------- Iteration    999(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0603: real time      0.0609
    SETDIJ:  cpu time      0.0114: real time      0.0115
     EDDAV:  cpu time      2.7866: real time      2.8072
       DOS:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      2.9116: real time      2.9331

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.5080971E-01  (-0.3030684E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1213487 magnetization 

  free energy =  -0.179957257226E+04  energy without entropy=  -0.179956377367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0617
    SETDIJ:  cpu time      0.0116: real time      0.0116
    EDDIAG:  cpu time      0.2276: real time      0.2291
  RMM-DIIS:  cpu time      1.0243: real time      1.0322
    ORTHCH:  cpu time      0.0565: real time      0.0570
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0509: real time      0.0512
    MIXING:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      1.4331: real time      1.4446

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1664900E-02  (-0.2079771E-02)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1220518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7471
  0.7471

  free energy =  -0.179957423716E+04  energy without entropy=  -0.179956499429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0601
    SETDIJ:  cpu time      0.0114: real time      0.0117
    EDDIAG:  cpu time      0.2267: real time      0.2283
  RMM-DIIS:  cpu time      1.2232: real time      1.2327
    ORTHCH:  cpu time      0.0566: real time      0.0569
       DOS:  cpu time      0.0006: real time      0.0006
    CHARGE:  cpu time      0.0506: real time      0.0509
    MIXING:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      1.6299: real time      1.6425

 eigenvalue-minimisations  :  1797
 total energy-change (2. order) :-0.4855423E-03  (-0.4991563E-03)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1202742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6109
  0.6109  0.6109

  free energy =  -0.179957472270E+04  energy without entropy=  -0.179956607498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0598: real time      0.0603
    SETDIJ:  cpu time      0.0109: real time      0.0109
    EDDIAG:  cpu time      0.2266: real time      0.2282
  RMM-DIIS:  cpu time      0.8670: real time      0.8738
    ORTHCH:  cpu time      0.0569: real time      0.0573
       DOS:  cpu time      0.0006: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.2218: real time      1.2311

 eigenvalue-minimisations  :  1248
 total energy-change (2. order) :-0.1205494E-04  (-0.5428388E-04)
 number of electron    1200.0000008 magnetization 
 augmentation part      -32.1202742 magnetization 

  free energy =  -0.179957473476E+04  energy without entropy=  -0.179956556785E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0500: real time      0.0503
    FORLOC:  cpu time      0.0383: real time      0.0384
    FORNL :  cpu time      0.6267: real time      0.6330
    FORCOR:  cpu time      0.1008: real time      0.1012
    FORHAR:  cpu time      0.0499: real time      0.0501
    MIXING:  cpu time      0.0010: real time      0.0010
    OFIELD:  cpu time      0.0000: real time      0.0000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.57473476 eV

  energy  without entropy=    -1799.56556785  energy(sigma->0) =    -1799.57015130
 
 d Force =-0.4898053E-01[-0.107E+00, 0.866E-02]  d Energy =-0.4866189E-01-0.319E-03
 d Force = 0.1357634E-01[-0.259E+00, 0.286E+00]  d Ewald  = 0.1366665E-01-0.903E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0762: real time      0.0768


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.963544    1.099024
  FORCE total and by dimension   19.035656    2.691231
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.574735  see above
  kinetic energy EKIN   =        11.220025
  kin. lattice  EKIN_LAT=         0.000000  (temperature  290.31 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.354709 eV

  maximum distance moved by ions :      0.12E-02

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1894: real time      0.2033
    FEWALD:  cpu time      0.0070: real time      0.0071

 real space projection operators:
  total allocation   :     135941.15 KBytes
  max/ min on nodes  :       6966.53       4330.60

    ORTHCH:  cpu time      0.2235: real time      0.2249
     LOOP+:  cpu time      8.5789: real time      8.6608


--------------------------------------- Iteration   1000(   1)  ---------------------------------------


    POTLOK:  cpu time      0.0604: real time      0.0610
    SETDIJ:  cpu time      0.0123: real time      0.0123
     EDDAV:  cpu time      2.8773: real time      2.8979
       DOS:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.0501: real time      0.0504
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      3.0031: real time      3.0245

 eigenvalue-minimisations  :  2724
 total energy-change (2. order) : 0.4469026E-01  (-0.2993388E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1213038 magnetization 

  free energy =  -0.179953003244E+04  energy without entropy=  -0.179952078485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   2)  ---------------------------------------


    POTLOK:  cpu time      0.0599: real time      0.0604
    SETDIJ:  cpu time      0.0115: real time      0.0115
    EDDIAG:  cpu time      0.2345: real time      0.2360
  RMM-DIIS:  cpu time      1.0599: real time      1.0670
    ORTHCH:  cpu time      0.0565: real time      0.0567
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0519: real time      0.0522
    MIXING:  cpu time      0.0014: real time      0.0014
    --------------------------------------------
      LOOP:  cpu time      1.4761: real time      1.4859

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.1648146E-02  (-0.2163820E-02)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1231868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7415
  0.7415

  free energy =  -0.179953168059E+04  energy without entropy=  -0.179952200615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   3)  ---------------------------------------


    POTLOK:  cpu time      0.0596: real time      0.0602
    SETDIJ:  cpu time      0.0112: real time      0.0112
    EDDIAG:  cpu time      0.2333: real time      0.2348
  RMM-DIIS:  cpu time      1.2160: real time      1.2244
    ORTHCH:  cpu time      0.0739: real time      0.0743
       DOS:  cpu time      0.0007: real time      0.0007
    CHARGE:  cpu time      0.0511: real time      0.0514
    MIXING:  cpu time      0.0017: real time      0.0017
    --------------------------------------------
      LOOP:  cpu time      1.6475: real time      1.6586

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4328259E-03  (-0.4572081E-03)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1218967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5838
  0.5838  0.5838

  free energy =  -0.179953211342E+04  energy without entropy=  -0.179952302979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   4)  ---------------------------------------


    POTLOK:  cpu time      0.0590: real time      0.0595
    SETDIJ:  cpu time      0.0118: real time      0.0119
    EDDIAG:  cpu time      0.2319: real time      0.2335
  RMM-DIIS:  cpu time      0.9077: real time      0.9142
    ORTHCH:  cpu time      0.0569: real time      0.0571
       DOS:  cpu time      0.0007: real time      0.0007
    --------------------------------------------
      LOOP:  cpu time      1.2680: real time      1.2768

 eigenvalue-minimisations  :  1286
 total energy-change (2. order) :-0.1723621E-04  (-0.6104019E-04)
 number of electron    1200.0000012 magnetization 
 augmentation part      -32.1218967 magnetization 

  free energy =  -0.179953213065E+04  energy without entropy=  -0.179952246489E+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 -13.0699       2 -13.2944       3 -13.2060       4 -13.3135       5 -13.4435
       6 -13.3343       7 -13.1825       8 -13.4128       9 -13.2545      10 -13.2041
      11 -13.1754      12 -13.2691      13 -12.7875      14 -13.1493      15 -13.1768
      16 -12.4056      17 -13.2877      18 -13.0070      19 -12.8996      20 -13.3713
      21 -13.1445      22 -13.6743      23 -13.8939      24 -13.3365      25 -13.4905
      26 -13.8769      27 -13.2435      28 -13.0116      29 -13.3762      30 -13.0782
      31 -12.2780      32 -12.7741      33 -12.9228      34 -14.3139      35 -12.8989
      36 -12.7152      37 -13.3835      38 -13.6147      39 -13.1612      40 -13.7977
      41 -13.9356      42 -13.3053      43 -13.1572      44 -13.3193      45 -13.1526
      46 -12.9682      47 -13.0223      48 -13.1195      49 -12.2306      50 -12.9349
      51 -12.9344      52 -12.4657      53 -13.2099      54 -13.0781      55 -13.3083
      56 -13.8188      57 -13.1270      58 -13.2354      59 -13.3474      60 -13.3604
      61 -13.1568      62 -13.0967      63 -13.3674      64 -13.1154      65 -13.1984
      66 -13.2293      67 -12.9241      68 -13.1076      69 -13.0473      70 -12.8613
      71 -13.2773      72 -13.1420      73 -13.1593      74 -13.1773      75 -13.2739
      76 -12.9690      77 -13.1795      78 -13.2768      79 -13.0777      80 -13.3093
      81 -13.1933      82 -13.1907      83 -13.7441      84 -13.2235      85 -13.1030
      86 -13.2989      87 -13.2649      88 -13.0426      89 -12.9829      90 -13.2467
      91 -12.7177      92 -12.8443      93 -13.1121      94 -12.4098      95 -12.6256
      96 -13.0403      97 -13.4246      98 -15.4633      99 -13.3733     100 -13.4969
     101 -14.2304     102 -13.5026     103 -13.0566     104 -13.1819     105 -13.2892
     106 -12.9497     107 -12.9943     108 -12.8816     109 -12.1199     110 -12.3378
     111 -13.0631     112 -12.6503     113 -12.9591     114 -13.0733     115 -13.3349
     116 -14.4639     117 -13.4603     118 -13.3646     119 -13.4853     120 -13.4143
     121 -12.9108     122 -13.2579     123 -13.2128     124 -12.9834     125 -13.0292
     126 -13.0173     127 -12.8718     128 -13.1707     129 -13.0890     130 -13.0818
     131 -13.3504     132 -13.2079     133 -13.2909     134 -13.3902     135 -13.2159
     136 -13.1175     137 -13.1249     138 -13.2389     139 -13.1847     140 -13.3635
     141 -13.1719     142 -12.9845     143 -13.0625     144 -13.2276     145 -13.1230
     146 -13.0103     147 -13.0427     148 -13.1948     149 -12.9549     150 -13.2497
     151 -64.4541     152 -64.5532     153 -64.6614     154 -64.5320     155 -64.9337
     156 -64.6947     157 -64.3637     158 -64.6006     159 -64.6477     160 -64.5101
     161 -64.3076     162 -64.4198     163 -64.4706     164 -64.3439     165 -64.4930
     166 -64.0403     167 -64.2272     168 -64.5582     169 -64.3585     170 -64.6524
     171 -64.5484     172 -64.6006     173 -65.7411     174 -64.8742     175 -64.6952
     176 -64.8966     177 -64.8907     178 -64.4178     179 -64.3678     180 -64.6199
     181 -63.9396     182 -64.0843     183 -64.2994     184 -63.9366     185 -62.9165
     186 -64.3070     187 -64.4235     188 -65.4329     189 -64.8812     190 -64.7049
     191 -65.6312     192 -64.9156     193 -64.4123     194 -64.5348     195 -64.5699
     196 -64.3850     197 -64.4404     198 -64.2959     199 -64.1891     200 -64.1687
     201 -64.3576     202 -64.1738     203 -64.4708     204 -64.5399     205 -64.6023
     206 -65.3974     207 -64.9110     208 -64.4576     209 -64.5785     210 -64.5667
     211 -64.5942     212 -64.5623     213 -64.5372     214 -64.4513     215 -64.3665
     216 -64.2464     217 -64.2791     218 -64.3692     219 -64.4760     220 -64.6374
     221 -64.2995     222 -64.5058     223 -64.6594     224 -64.3372     225 -64.5120
     226 -63.9918     227 -64.5546     228 -64.6420     229 -64.5953     230 -64.9362
     231 -64.6284     232 -64.6907     233 -65.0051     234 -64.5869     235 -64.6082
     236 -64.8968     237 -64.5810     238 -64.3840     239 -64.6140     240 -64.5940
     241 -63.9721     242 -64.4658     243 -64.2491     244 -63.0801     245 -64.5616
     246 -64.3191     247 -65.0935     248 -65.0848     249 -64.7694     250 -65.1173
     251 -65.6410     252 -64.8424     253 -64.6119     254 -64.9537     255 -64.4549
     256 -64.4031     257 -64.3936     258 -64.2780     259 -62.6396     260 -63.8285
     261 -64.2767     262 -63.1541     263 -64.2373     264 -64.3933     265 -64.9182
     266 -65.5343     267 -64.7289     268 -64.7723     269 -64.8482     270 -64.6787
     271 -64.3608     272 -64.6331     273 -64.8097     274 -64.2490     275 -64.4728
     276 -64.4901     277 -64.0896     278 -64.5117     279 -64.4955     280 -64.1010
     281 -64.9977     282 -64.6177     283 -64.5666     284 -64.7803     285 -64.5943
     286 -64.4208     287 -64.4964     288 -64.6416     289 -64.6037     290 -64.8649
     291 -64.7097     292 -64.4221     293 -64.6564     294 -64.5161     295 -64.3894
     296 -64.3427     297 -64.5329     298 -64.2725     299 -64.3376     300 -64.4615
 
 
 
 E-fermi :   4.1807     XC(G=0): -10.7311     alpha+bet :-10.7496

 Fermi energy:         4.1806605674

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -13.5025      2.00000
      2     -12.9152      2.00000
      3     -12.8582      2.00000
      4     -12.7715      2.00000
      5     -12.6581      2.00000
      6     -12.6038      2.00000
      7     -12.4801      2.00000
      8     -12.4350      2.00000
      9     -12.3905      2.00000
     10     -12.3513      2.00000
     11     -12.2976      2.00000
     12     -12.2686      2.00000
     13     -12.2629      2.00000
     14     -12.1909      2.00000
     15     -12.1828      2.00000
     16     -12.1263      2.00000
     17     -12.0325      2.00000
     18     -12.0090      2.00000
     19     -11.9668      2.00000
     20     -11.9122      2.00000
     21     -11.8890      2.00000
     22     -11.8316      2.00000
     23     -11.8173      2.00000
     24     -11.7833      2.00000
     25     -11.7407      2.00000
     26     -11.6981      2.00000
     27     -11.6294      2.00000
     28     -11.6073      2.00000
     29     -11.5852      2.00000
     30     -11.5233      2.00000
     31     -11.5011      2.00000
     32     -11.4817      2.00000
     33     -11.4780      2.00000
     34     -11.4296      2.00000
     35     -11.4194      2.00000
     36     -11.3570      2.00000
     37     -11.3404      2.00000
     38     -11.3211      2.00000
     39     -11.3165      2.00000
     40     -11.2959      2.00000
     41     -11.2915      2.00000
     42     -11.2792      2.00000
     43     -11.2773      2.00000
     44     -11.2467      2.00000
     45     -11.2264      2.00000
     46     -11.2192      2.00000
     47     -11.2056      2.00000
     48     -11.1897      2.00000
     49     -11.1800      2.00000
     50     -11.1626      2.00000
     51     -11.1390      2.00000
     52     -11.1145      2.00000
     53     -11.0990      2.00000
     54     -11.0815      2.00000
     55     -11.0631      2.00000
     56     -11.0529      2.00000
     57     -11.0310      2.00000
     58     -11.0165      2.00000
     59     -10.9934      2.00000
     60     -10.9925      2.00000
     61     -10.9649      2.00000
     62     -10.9419      2.00000
     63     -10.9330      2.00000
     64     -10.9176      2.00000
     65     -10.9085      2.00000
     66     -10.8921      2.00000
     67     -10.8731      2.00000
     68     -10.8591      2.00000
     69     -10.8415      2.00000
     70     -10.8189      2.00000
     71     -10.7986      2.00000
     72     -10.7729      2.00000
     73     -10.7704      2.00000
     74     -10.7397      2.00000
     75     -10.7212      2.00000
     76     -10.7032      2.00000
     77     -10.6858      2.00000
     78     -10.6757      2.00000
     79     -10.6480      2.00000
     80     -10.6367      2.00000
     81     -10.6273      2.00000
     82     -10.6110      2.00000
     83     -10.5913      2.00000
     84     -10.5591      2.00000
     85     -10.5533      2.00000
     86     -10.5414      2.00000
     87     -10.5221      2.00000
     88     -10.5200      2.00000
     89     -10.5082      2.00000
     90     -10.4901      2.00000
     91     -10.4801      2.00000
     92     -10.4654      2.00000
     93     -10.4640      2.00000
     94     -10.4415      2.00000
     95     -10.4382      2.00000
     96     -10.4309      2.00000
     97     -10.4193      2.00000
     98     -10.4060      2.00000
     99     -10.3929      2.00000
    100     -10.3728      2.00000
    101     -10.3552      2.00000
    102     -10.3520      2.00000
    103     -10.3448      2.00000
    104     -10.3370      2.00000
    105     -10.3144      2.00000
    106     -10.2975      2.00000
    107     -10.2888      2.00000
    108     -10.2821      2.00000
    109     -10.2754      2.00000
    110     -10.2631      2.00000
    111     -10.2591      2.00000
    112     -10.2472      2.00000
    113     -10.2203      2.00000
    114     -10.2110      2.00000
    115     -10.1912      2.00000
    116     -10.1859      2.00000
    117     -10.1763      2.00000
    118     -10.1543      2.00000
    119     -10.1387      2.00000
    120     -10.1341      2.00000
    121     -10.1090      2.00000
    122     -10.1031      2.00000
    123     -10.0934      2.00000
    124     -10.0747      2.00000
    125     -10.0592      2.00000
    126     -10.0560      2.00000
    127     -10.0490      2.00000
    128     -10.0483      2.00000
    129     -10.0119      2.00000
    130      -9.9967      2.00000
    131      -9.9911      2.00000
    132      -9.9743      2.00000
    133      -9.9575      2.00000
    134      -9.9429      2.00000
    135      -9.9124      2.00000
    136      -9.9010      2.00000
    137      -9.8932      2.00000
    138      -9.8579      2.00000
    139      -9.8495      2.00000
    140      -9.8034      2.00000
    141      -9.7774      2.00000
    142      -9.7694      2.00000
    143      -9.7425      2.00000
    144      -9.6763      2.00000
    145      -9.6298      2.00000
    146      -9.5912      2.00000
    147      -9.1844      2.00000
    148      -9.0589      2.00000
    149      -8.8231      2.00000
    150      -8.7430      2.00000
    151      -5.0833      2.00000
    152      -4.4200      2.00000
    153      -4.3985      2.00000
    154      -4.1166      2.00000
    155      -4.0140      2.00000
    156      -3.9843      2.00000
    157      -3.8537      2.00000
    158      -3.8387      2.00000
    159      -3.8102      2.00000
    160      -3.7940      2.00000
    161      -3.7668      2.00000
    162      -3.7338      2.00000
    163      -3.6986      2.00000
    164      -3.6886      2.00000
    165      -3.6785      2.00000
    166      -3.6328      2.00000
    167      -3.6271      2.00000
    168      -3.5955      2.00000
    169      -3.5788      2.00000
    170      -3.5685      2.00000
    171      -3.5598      2.00000
    172      -3.5412      2.00000
    173      -3.5285      2.00000
    174      -3.5146      2.00000
    175      -3.5088      2.00000
    176      -3.4788      2.00000
    177      -3.4730      2.00000
    178      -3.4679      2.00000
    179      -3.4373      2.00000
    180      -3.4234      2.00000
    181      -3.4008      2.00000
    182      -3.3897      2.00000
    183      -3.3724      2.00000
    184      -3.3644      2.00000
    185      -3.3377      2.00000
    186      -3.3313      2.00000
    187      -3.3145      2.00000
    188      -3.3027      2.00000
    189      -3.2891      2.00000
    190      -3.2863      2.00000
    191      -3.2534      2.00000
    192      -3.2400      2.00000
    193      -3.2296      2.00000
    194      -3.2190      2.00000
    195      -3.2064      2.00000
    196      -3.1785      2.00000
    197      -3.1567      2.00000
    198      -3.1504      2.00000
    199      -3.1386      2.00000
    200      -3.1115      2.00000
    201      -3.1032      2.00000
    202      -3.0849      2.00000
    203      -3.0657      2.00000
    204      -3.0424      2.00000
    205      -3.0375      2.00000
    206      -3.0172      2.00000
    207      -3.0082      2.00000
    208      -2.9976      2.00000
    209      -2.9832      2.00000
    210      -2.9701      2.00000
    211      -2.9597      2.00000
    212      -2.9550      2.00000
    213      -2.9369      2.00000
    214      -2.9258      2.00000
    215      -2.9141      2.00000
    216      -2.9023      2.00000
    217      -2.8933      2.00000
    218      -2.8722      2.00000
    219      -2.8659      2.00000
    220      -2.8502      2.00000
    221      -2.8456      2.00000
    222      -2.8335      2.00000
    223      -2.8125      2.00000
    224      -2.7991      2.00000
    225      -2.7935      2.00000
    226      -2.7787      2.00000
    227      -2.7646      2.00000
    228      -2.7436      2.00000
    229      -2.7296      2.00000
    230      -2.7082      2.00000
    231      -2.6989      2.00000
    232      -2.6943      2.00000
    233      -2.6697      2.00000
    234      -2.6464      2.00000
    235      -2.6376      2.00000
    236      -2.6111      2.00000
    237      -2.5663      2.00000
    238      -2.5246      2.00000
    239      -2.5101      2.00000
    240      -2.4902      2.00000
    241      -2.4825      2.00000
    242      -2.4587      2.00000
    243      -2.4430      2.00000
    244      -2.4383      2.00000
    245      -2.4044      2.00000
    246      -2.3922      2.00000
    247      -2.3788      2.00000
    248      -2.3563      2.00000
    249      -2.3347      2.00000
    250      -2.3217      2.00000
    251      -2.2982      2.00000
    252      -2.2788      2.00000
    253      -2.2625      2.00000
    254      -2.2450      2.00000
    255      -2.2306      2.00000
    256      -2.2181      2.00000
    257      -2.1795      2.00000
    258      -2.1740      2.00000
    259      -2.1722      2.00000
    260      -2.1608      2.00000
    261      -2.1450      2.00000
    262      -2.1259      2.00000
    263      -2.1166      2.00000
    264      -2.0932      2.00000
    265      -2.0853      2.00000
    266      -2.0751      2.00000
    267      -2.0648      2.00000
    268      -2.0331      2.00000
    269      -2.0181      2.00000
    270      -1.9951      2.00000
    271      -1.9665      2.00000
    272      -1.9014      2.00000
    273      -1.8829      2.00000
    274      -1.8472      2.00000
    275      -1.7740      2.00000
    276      -1.7575      2.00000
    277      -1.7333      2.00000
    278      -1.6994      2.00000
    279      -1.6620      2.00000
    280      -1.6506      2.00000
    281      -1.6256      2.00000
    282      -1.6083      2.00000
    283      -1.6019      2.00000
    284      -1.5653      2.00000
    285      -1.5555      2.00000
    286      -1.5113      2.00000
    287      -1.4918      2.00000
    288      -1.4802      2.00000
    289      -1.4483      2.00000
    290      -1.4356      2.00000
    291      -1.4228      2.00000
    292      -1.3973      2.00000
    293      -1.3847      2.00000
    294      -1.3789      2.00000
    295      -1.3769      2.00000
    296      -1.3384      2.00000
    297      -1.3054      2.00000
    298      -1.2980      2.00000
    299      -1.2710      2.00000
    300      -1.2686      2.00000
    301      -1.2127      2.00000
    302      -1.1874      2.00000
    303      -1.1742      2.00000
    304      -1.1299      2.00000
    305      -1.0928      2.00000
    306      -1.0711      2.00000
    307      -1.0435      2.00000
    308      -1.0074      2.00000
    309      -0.8865      2.00000
    310      -0.8533      2.00000
    311      -0.8413      2.00000
    312      -0.8125      2.00000
    313      -0.8053      2.00000
    314      -0.7986      2.00000
    315      -0.7472      2.00000
    316      -0.7281      2.00000
    317      -0.7261      2.00000
    318      -0.7165      2.00000
    319      -0.6915      2.00000
    320      -0.6793      2.00000
    321      -0.6488      2.00000
    322      -0.6317      2.00000
    323      -0.6057      2.00000
    324      -0.5810      2.00000
    325      -0.5673      2.00000
    326      -0.5584      2.00000
    327      -0.5547      2.00000
    328      -0.5466      2.00000
    329      -0.5263      2.00000
    330      -0.5053      2.00000
    331      -0.5007      2.00000
    332      -0.4852      2.00000
    333      -0.4681      2.00000
    334      -0.4551      2.00000
    335      -0.4494      2.00000
    336      -0.4437      2.00000
    337      -0.4149      2.00000
    338      -0.3877      2.00000
    339      -0.3782      2.00000
    340      -0.3696      2.00000
    341      -0.3523      2.00000
    342      -0.3472      2.00000
    343      -0.3318      2.00000
    344      -0.3088      2.00000
    345      -0.2952      2.00000
    346      -0.2852      2.00000
    347      -0.2732      2.00000
    348      -0.2643      2.00000
    349      -0.2551      2.00000
    350      -0.2456      2.00000
    351      -0.2324      2.00000
    352      -0.2231      2.00000
    353      -0.2103      2.00000
    354      -0.2065      2.00000
    355      -0.1947      2.00000
    356      -0.1855      2.00000
    357      -0.1730      2.00000
    358      -0.1693      2.00000
    359      -0.1560      2.00000
    360      -0.1506      2.00000
    361      -0.1420      2.00000
    362      -0.1335      2.00000
    363      -0.1296      2.00000
    364      -0.1168      2.00000
    365      -0.1138      2.00000
    366      -0.0980      2.00000
    367      -0.0895      2.00000
    368      -0.0855      2.00000
    369      -0.0774      2.00000
    370      -0.0588      2.00000
    371      -0.0548      2.00000
    372      -0.0535      2.00000
    373      -0.0427      2.00000
    374      -0.0331      2.00000
    375      -0.0248      2.00000
    376      -0.0074      2.00000
    377      -0.0038      2.00000
    378       0.0071      2.00000
    379       0.0118      2.00000
    380       0.0199      2.00000
    381       0.0323      2.00000
    382       0.0540      2.00000
    383       0.0721      2.00000
    384       0.0833      2.00000
    385       0.1039      2.00000
    386       0.1252      2.00000
    387       0.1302      2.00000
    388       0.1498      2.00000
    389       0.1541      2.00000
    390       0.1742      2.00000
    391       0.2006      2.00000
    392       0.2139      2.00000
    393       0.2226      2.00000
    394       0.2396      2.00000
    395       0.2578      2.00000
    396       0.2632      2.00000
    397       0.2774      2.00000
    398       0.2818      2.00000
    399       0.2911      2.00000
    400       0.2994      2.00000
    401       0.3074      2.00000
    402       0.3166      2.00000
    403       0.3277      2.00000
    404       0.3372      2.00000
    405       0.3446      2.00000
    406       0.3558      2.00000
    407       0.3758      2.00000
    408       0.3868      2.00000
    409       0.3875      2.00000
    410       0.3937      2.00000
    411       0.4023      2.00000
    412       0.4098      2.00000
    413       0.4328      2.00000
    414       0.4376      2.00000
    415       0.4437      2.00000
    416       0.4708      2.00000
    417       0.4717      2.00000
    418       0.4841      2.00000
    419       0.4935      2.00000
    420       0.5079      2.00000
    421       0.5162      2.00000
    422       0.5234      2.00000
    423       0.5337      2.00000
    424       0.5471      2.00000
    425       0.5533      2.00000
    426       0.5553      2.00000
    427       0.5717      2.00000
    428       0.5866      2.00000
    429       0.5962      2.00000
    430       0.6029      2.00000
    431       0.6142      2.00000
    432       0.6256      2.00000
    433       0.6352      2.00000
    434       0.6400      2.00000
    435       0.6481      2.00000
    436       0.6590      2.00000
    437       0.6707      2.00000
    438       0.6844      2.00000
    439       0.6882      2.00000
    440       0.6998      2.00000
    441       0.7045      2.00000
    442       0.7257      2.00000
    443       0.7323      2.00000
    444       0.7403      2.00000
    445       0.7447      2.00000
    446       0.7531      2.00000
    447       0.7618      2.00000
    448       0.7728      2.00000
    449       0.7896      2.00000
    450       0.8070      2.00000
    451       0.8120      2.00000
    452       0.8275      2.00000
    453       0.8293      2.00000
    454       0.8488      2.00000
    455       0.8717      2.00000
    456       0.8841      2.00000
    457       0.9014      2.00000
    458       0.9070      2.00000
    459       0.9096      2.00000
    460       0.9286      2.00000
    461       0.9646      2.00000
    462       0.9808      2.00000
    463       0.9868      2.00000
    464       0.9998      2.00000
    465       1.0232      2.00000
    466       1.0376      2.00000
    467       1.0489      2.00000
    468       1.0600      2.00000
    469       1.0662      2.00000
    470       1.0925      2.00000
    471       1.0953      2.00000
    472       1.1159      2.00000
    473       1.1239      2.00000
    474       1.1308      2.00000
    475       1.1508      2.00000
    476       1.1553      2.00000
    477       1.1768      2.00000
    478       1.1868      2.00000
    479       1.1901      2.00000
    480       1.1992      2.00000
    481       1.2106      2.00000
    482       1.2330      2.00000
    483       1.2380      2.00000
    484       1.2425      2.00000
    485       1.2499      2.00000
    486       1.2641      2.00000
    487       1.2830      2.00000
    488       1.2896      2.00000
    489       1.2922      2.00000
    490       1.3009      2.00000
    491       1.3110      2.00000
    492       1.3176      2.00000
    493       1.3218      2.00000
    494       1.3328      2.00000
    495       1.3359      2.00000
    496       1.3383      2.00000
    497       1.3537      2.00000
    498       1.3672      2.00000
    499       1.3694      2.00000
    500       1.3754      2.00000
    501       1.3797      2.00000
    502       1.3956      2.00000
    503       1.3990      2.00000
    504       1.4019      2.00000
    505       1.4143      2.00000
    506       1.4204      2.00000
    507       1.4228      2.00000
    508       1.4304      2.00000
    509       1.4472      2.00000
    510       1.4532      2.00000
    511       1.4612      2.00000
    512       1.4680      2.00000
    513       1.4739      2.00000
    514       1.4904      2.00000
    515       1.4920      2.00000
    516       1.4942      2.00000
    517       1.5094      2.00000
    518       1.5156      2.00000
    519       1.5229      2.00000
    520       1.5261      2.00000
    521       1.5370      2.00000
    522       1.5477      2.00000
    523       1.5530      2.00000
    524       1.5687      2.00000
    525       1.5810      2.00000
    526       1.5846      2.00000
    527       1.5940      2.00000
    528       1.6007      2.00000
    529       1.6131      2.00000
    530       1.6276      2.00000
    531       1.6317      2.00000
    532       1.6383      2.00000
    533       1.6523      2.00000
    534       1.6558      2.00000
    535       1.6588      2.00000
    536       1.6711      2.00000
    537       1.6940      2.00000
    538       1.6999      2.00000
    539       1.7038      2.00000
    540       1.7044      2.00000
    541       1.7327      2.00000
    542       1.7404      2.00000
    543       1.7580      2.00000
    544       1.7655      2.00000
    545       1.7748      2.00000
    546       1.7798      2.00000
    547       1.7997      2.00000
    548       1.8210      2.00000
    549       1.8407      2.00000
    550       1.8491      2.00000
    551       1.8686      2.00000
    552       1.8715      2.00000
    553       1.8850      2.00000
    554       1.8975      2.00000
    555       1.9135      2.00000
    556       1.9367      2.00000
    557       1.9511      2.00000
    558       1.9726      2.00000
    559       1.9872      2.00000
    560       1.9905      2.00000
    561       2.0081      2.00000
    562       2.0190      2.00000
    563       2.0355      2.00000
    564       2.0392      2.00000
    565       2.0457      2.00000
    566       2.0654      2.00000
    567       2.0828      2.00000
    568       2.0956      2.00000
    569       2.1182      2.00000
    570       2.1392      2.00000
    571       2.1465      2.00000
    572       2.1609      2.00000
    573       2.1970      2.00000
    574       2.2040      2.00000
    575       2.2247      2.00000
    576       2.2359      2.00000
    577       2.2544      2.00000
    578       2.2977      2.00000
    579       2.3249      2.00000
    580       2.3336      2.00000
    581       2.3778      2.00000
    582       2.3923      2.00000
    583       2.4339      2.00000
    584       2.4603      2.00000
    585       2.4733      2.00000
    586       2.4840      2.00000
    587       2.5327      2.00000
    588       2.5466      2.00000
    589       2.5492      2.00000
    590       2.5561      2.00000
    591       2.5834      2.00000
    592       2.6475      2.00000
    593       2.7017      2.00000
    594       2.7721      2.00000
    595       2.8526      2.00000
    596       2.8931      2.00000
    597       2.9060      2.00000
    598       3.7785      2.00000
    599       3.9379      2.00000
    600       4.1142      1.93968
    601       4.2471      0.06032
    602       4.8524      0.00000
    603       5.9092      0.00000
    604       5.9859      0.00000
    605       6.0878      0.00000
    606       6.1571      0.00000
    607       6.2037      0.00000
    608       6.2998      0.00000
    609       6.3601      0.00000
    610       6.4044      0.00000
    611       6.4398      0.00000
    612       6.4867      0.00000
    613       6.5022      0.00000
    614       6.5758      0.00000
    615       6.6219      0.00000
    616       6.6835      0.00000
    617       6.7368      0.00000
    618       6.7678      0.00000
    619       6.7776      0.00000
    620       6.7995      0.00000
    621       6.8395      0.00000
    622       6.8581      0.00000
    623       6.8644      0.00000
    624       6.8898      0.00000
    625       6.9062      0.00000
    626       6.9293      0.00000
    627       6.9823      0.00000
    628       7.0061      0.00000
    629       7.0227      0.00000
    630       7.0574      0.00000
    631       7.0636      0.00000
    632       7.1001      0.00000
    633       7.1336      0.00000
    634       7.1610      0.00000
    635       7.1852      0.00000
    636       7.2276      0.00000
    637       7.2672      0.00000
    638       7.3153      0.00000
    639       7.3780      0.00000
    640       7.3945      0.00000
    641       7.4291      0.00000
    642       7.4361      0.00000
    643       7.4916      0.00000
    644       7.5281      0.00000
    645       7.5848      0.00000
    646       7.6126      0.00000
    647       7.6197      0.00000
    648       7.6363      0.00000
    649       7.6612      0.00000
    650       7.6791      0.00000
    651       7.6890      0.00000
    652       7.7192      0.00000
    653       7.7313      0.00000
    654       7.7505      0.00000
    655       7.7639      0.00000
    656       7.7738      0.00000
    657       7.7777      0.00000
    658       7.7879      0.00000
    659       7.8032      0.00000
    660       7.8110      0.00000
    661       7.8406      0.00000
    662       7.8644      0.00000
    663       7.8746      0.00000
    664       7.8796      0.00000
    665       7.8945      0.00000
    666       7.9051      0.00000
    667       7.9119      0.00000
    668       7.9230      0.00000
    669       7.9401      0.00000
    670       7.9498      0.00000
    671       7.9591      0.00000
    672       7.9863      0.00000
    673       7.9898      0.00000
    674       8.0018      0.00000
    675       8.0148      0.00000
    676       8.0318      0.00000
    677       8.0547      0.00000
    678       8.0574      0.00000
    679       8.0634      0.00000
    680       8.0825      0.00000
    681       8.0927      0.00000
    682       8.1048      0.00000
    683       8.1166      0.00000
    684       8.1311      0.00000
    685       8.1486      0.00000
    686       8.1561      0.00000
    687       8.1604      0.00000
    688       8.1819      0.00000
    689       8.1954      0.00000
    690       8.2147      0.00000
    691       8.2247      0.00000
    692       8.2397      0.00000
    693       8.2526      0.00000
    694       8.2738      0.00000
    695       8.2873      0.00000
    696       8.2929      0.00000
    697       8.3040      0.00000
    698       8.3098      0.00000
    699       8.3149      0.00000
    700       8.3372      0.00000
    701       8.3529      0.00000
    702       8.3719      0.00000
    703       8.3742      0.00000
    704       8.4034      0.00000
    705       8.4219      0.00000
    706       8.4306      0.00000
    707       8.4581      0.00000
    708       8.4706      0.00000
    709       8.4721      0.00000
    710       8.5061      0.00000
    711       8.5193      0.00000
    712       8.5553      0.00000
    713       8.6146      0.00000
    714       8.6357      0.00000
    715       8.6583      0.00000
    716       8.6800      0.00000
    717       8.6938      0.00000
    718       8.7376      0.00000
    719       8.7596      0.00000
    720       8.7739      0.00000
    721       8.7931      0.00000
    722       8.8072      0.00000
    723       8.8291      0.00000
    724       8.8452      0.00000
    725       8.8734      0.00000
    726       8.8885      0.00000
    727       8.9201      0.00000
    728       8.9386      0.00000
    729       8.9489      0.00000
    730       8.9723      0.00000
    731       8.9977      0.00000
    732       9.0190      0.00000
    733       9.0584      0.00000
    734       9.0606      0.00000
    735       9.0793      0.00000
    736       9.0916      0.00000
    737       9.1512      0.00000
    738       9.1756      0.00000
    739       9.1934      0.00000
    740       9.1987      0.00000
    741       9.2198      0.00000
    742       9.2386      0.00000
    743       9.2465      0.00000
    744       9.2773      0.00000
    745       9.2834      0.00000
    746       9.3242      0.00000
    747       9.3310      0.00000
    748       9.3368      0.00000
    749       9.3695      0.00000
    750       9.3760      0.00000
    751       9.4764      0.00000
    752       9.4804      0.00000
    753       9.4920      0.00000
    754       9.5511      0.00000
    755       9.5633      0.00000
    756       9.6129      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
  5.479   6.541   0.012  -0.003   0.004   0.022  -0.005   0.007
  6.541   7.799   0.015  -0.004   0.005   0.027  -0.006   0.009
  0.012   0.015   1.268  -0.001  -0.001   2.119  -0.003  -0.002
 -0.003  -0.004  -0.001   1.268  -0.000  -0.003   2.118  -0.000
  0.004   0.005  -0.001  -0.000   1.274  -0.002  -0.000   2.128
  0.022   0.027   2.119  -0.003  -0.002   3.556  -0.004  -0.003
 -0.005  -0.006  -0.003   2.118  -0.000  -0.004   3.555  -0.000
  0.007   0.009  -0.002  -0.000   2.128  -0.003  -0.000   3.573
 -0.003  -0.003  -0.000   0.001   0.012   0.000   0.001   0.020
 -0.004  -0.005  -0.003   0.005   0.001  -0.006   0.010   0.001
 -0.005  -0.005  -0.004  -0.001   0.001  -0.008  -0.001   0.001
 -0.000  -0.000   0.001   0.000  -0.006   0.001   0.001  -0.010
  0.008   0.010  -0.001  -0.001  -0.001  -0.003  -0.002  -0.001
 total augmentation occupancy for first ion, spin component:           1
  7.146  -3.640   0.515  -0.311  -0.205  -0.175   0.110   0.077  -0.015  -0.047  -0.115   0.024   0.051
 -3.640   2.025  -0.339   0.167   0.102   0.111  -0.064  -0.041   0.007   0.030   0.053  -0.011  -0.036
  0.515  -0.339   3.749  -0.151  -0.055  -1.018   0.049   0.012  -0.019  -0.276  -0.046   0.011   0.385
 -0.311   0.167  -0.151   3.086   0.108   0.049  -0.833  -0.030   0.006   0.045   0.398  -0.019  -0.012
 -0.205   0.102  -0.055   0.108   4.039   0.012  -0.030  -1.115   0.521   0.010   0.017  -0.307  -0.048
 -0.175   0.111  -1.018   0.049   0.012   0.293  -0.016  -0.003   0.003   0.073   0.014  -0.002  -0.100
  0.110  -0.064   0.049  -0.833  -0.030  -0.016   0.237   0.009  -0.002  -0.013  -0.104   0.005   0.004
  0.077  -0.041   0.012  -0.030  -1.115  -0.003   0.009   0.325  -0.140  -0.002  -0.005   0.082   0.013
 -0.015   0.007  -0.019   0.006   0.521   0.003  -0.002  -0.140   0.138   0.003   0.002  -0.048  -0.004
 -0.047   0.030  -0.276   0.045   0.010   0.073  -0.013  -0.002   0.003   0.069   0.003  -0.002  -0.034
 -0.115   0.053  -0.046   0.398   0.017   0.014  -0.104  -0.005   0.002   0.003   0.130   0.000  -0.006
  0.024  -0.011   0.011  -0.019  -0.307  -0.002   0.005   0.082  -0.048  -0.002   0.000   0.075   0.006
  0.051  -0.036   0.385  -0.012  -0.048  -0.100   0.004   0.013  -0.004  -0.034  -0.006   0.006   0.115


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      0.0510: real time      0.0513
    FORLOC:  cpu time      0.0385: real time      0.0385
    FORNL :  cpu time      0.5954: real time      0.6046
    FORCOR:  cpu time      0.1012: real time      0.1016
    FORHAR:  cpu time      0.0498: real time      0.0500
    MIXING:  cpu time      0.0011: real time      0.0011
    OFIELD:  cpu time      0.0000: real time      0.0000

 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
 -----------------------------------------------------------------------------------------------
   -.228E+01 0.124E+02 -.707E+01   0.141E+01 -.119E+02 0.653E+01   0.101E+01 -.166E+01 0.133E+01   -.262E-02 0.487E-03 0.128E-02
   0.368E+01 0.743E+01 0.555E+01   -.426E+01 -.758E+01 -.473E+01   -.595E+00 -.295E+00 -.498E+00   -.402E-04 -.850E-03 0.743E-03
   -.266E+01 0.170E+00 -.352E+01   0.262E+01 -.482E+00 0.365E+01   0.439E+00 0.189E+00 0.420E+00   0.433E-03 0.168E-02 0.737E-03
   -.187E+01 0.293E+01 0.773E+00   0.133E+01 -.271E+01 -.113E+01   0.107E+01 -.493E+00 -.396E+00   -.148E-02 -.912E-03 0.816E-03
   -.457E+00 0.826E+01 0.195E+01   0.244E+00 -.703E+01 -.160E+01   0.660E+00 -.632E+00 0.264E-01   -.109E-02 -.575E-03 -.403E-03
   0.161E+00 0.638E+00 -.526E+01   -.242E+00 -.453E+00 0.508E+01   0.335E+00 -.143E+00 0.694E+00   -.172E-02 -.103E-02 0.514E-02
   0.969E+01 -.982E+01 -.934E+00   -.884E+01 0.925E+01 0.605E+00   -.946E+00 0.105E+01 -.162E+00   -.288E-02 0.159E-02 0.169E-02
   -.527E+01 -.477E+01 -.366E+01   0.485E+01 0.504E+01 0.351E+01   0.106E+01 0.304E+00 0.719E+00   -.275E-02 0.220E-02 -.572E-03
   -.151E+01 0.371E+01 -.296E+01   0.546E+00 -.318E+01 0.317E+01   0.301E-03 -.102E+01 0.692E+00   0.185E-03 0.213E-02 0.104E-02
   0.608E+01 -.787E+01 -.331E+01   -.553E+01 0.792E+01 0.423E+01   -.735E+00 0.148E+01 0.701E+00   -.462E-03 0.271E-02 0.260E-02
   -.162E+01 -.553E+01 -.256E+01   0.110E+01 0.626E+01 0.280E+01   -.360E+00 0.115E+01 0.678E+00   -.184E-02 0.354E-02 0.329E-02
   0.466E+01 -.723E-01 0.396E+00   -.375E+01 -.411E+00 -.510E+00   -.181E-01 -.488E+00 -.422E+00   0.240E-02 -.129E-02 -.110E-02
   -.291E+01 0.208E+01 -.960E+01   0.244E+01 -.897E+00 0.847E+01   -.683E-01 -.106E+01 0.955E+00   0.204E-02 -.627E-03 0.201E-02
   0.549E+01 -.143E+01 -.881E+00   -.485E+01 0.146E+01 0.997E+00   -.114E+01 -.363E-01 -.873E-02   -.288E-02 0.104E-02 0.792E-03
   -.254E+01 -.630E+01 0.415E+01   0.212E+01 0.561E+01 -.367E+01   -.180E+00 0.984E+00 -.135E+00   -.403E-03 -.154E-02 0.555E-02
   -.324E+01 -.224E+01 -.222E+00   0.406E+01 0.253E+01 -.518E+00   -.145E+01 -.579E+00 -.399E+00   0.504E-02 0.167E-02 0.524E-02
   -.131E+01 -.183E+00 -.999E+00   0.988E+00 -.196E+00 0.473E+00   0.172E+00 0.342E+00 -.117E+00   0.196E-02 -.114E-02 0.122E-02
   -.296E+00 0.495E+01 0.299E+01   0.136E+01 -.458E+01 -.190E+01   0.310E+00 -.448E+00 -.844E+00   0.134E-02 0.869E-03 0.628E-02
   -.776E+01 0.113E+02 0.515E+01   0.655E+01 -.138E+02 -.461E+01   0.224E+01 0.875E+00 0.566E+00   0.331E-02 -.370E-02 0.434E-03
   0.108E+01 0.650E+01 -.220E+01   -.114E+01 -.676E+01 0.153E+01   0.397E+00 0.873E+00 0.169E+01   0.222E-02 -.263E-02 -.621E-03
   0.937E+01 0.427E+01 -.204E+01   -.889E+01 -.480E+01 0.281E+01   -.107E+01 -.382E+00 -.561E+00   -.163E-02 -.160E-02 -.211E-02
   0.794E+00 0.125E+01 0.434E+01   -.144E+01 -.931E+00 -.543E+01   -.342E+00 -.237E+00 0.738E+00   0.140E-02 -.251E-02 -.163E-02
   0.265E+00 -.162E+01 0.146E+01   -.469E+00 0.169E+01 -.735E+00   0.100E+01 0.483E+00 -.109E+01   -.426E-03 -.304E-02 0.983E-03
   -.687E+00 -.346E+01 -.219E+01   0.660E-01 0.375E+01 0.222E+01   0.547E+00 0.945E+00 -.168E+00   0.127E-02 0.904E-03 0.546E-03
   -.367E+01 -.530E+01 -.219E+01   0.310E+01 0.552E+01 0.203E+01   -.104E+00 0.160E+00 0.335E+00   0.376E-02 0.121E-02 -.195E-02
   -.185E+01 0.339E+01 0.236E+01   0.176E+01 -.144E+01 -.149E+01   0.113E+00 -.171E+01 -.999E+00   0.180E-02 0.116E-02 -.469E-04
   0.339E+01 0.628E+00 0.142E+01   -.234E+01 0.376E+00 -.134E+01   -.595E-01 0.127E-01 -.176E-01   0.155E-02 0.225E-02 0.241E-02
   -.608E+00 -.667E+01 -.867E+01   0.788E+00 0.688E+01 0.802E+01   -.143E+00 0.567E+00 0.120E+01   -.106E-02 -.348E-02 0.330E-02
   -.391E+01 -.453E+00 0.684E-01   0.388E+01 0.153E+01 0.313E+00   0.756E+00 -.138E+00 -.585E+00   0.301E-02 0.139E-02 0.172E-02
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   -.561E+00 -.869E+00 -.439E+01   0.230E+01 0.164E+00 0.203E+01   -.181E+01 0.286E+00 0.317E+01   0.564E-02 -.577E-02 -.565E-02
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   0.182E+01 -.409E+01 -.145E+00   -.262E+01 0.283E+01 -.359E+00   0.117E+01 0.121E+01 0.531E+00   0.482E-02 0.541E-02 0.139E-02
   0.105E+01 -.510E+02 -.168E+02   -.623E-01 0.656E+02 0.214E+02   -.151E+01 -.148E+02 -.365E+01   -.248E-02 0.107E-01 0.111E-01
   -.182E+01 -.488E+01 0.737E+01   0.432E+01 0.410E+01 -.122E+02   -.213E+01 0.143E+01 0.410E+01   0.234E-02 0.332E-02 -.732E-02
   0.105E+02 -.329E+01 0.563E+01   -.106E+02 0.539E+01 -.667E+01   -.711E+00 -.211E+01 0.220E+00   0.301E-02 -.390E-02 0.105E-02
   0.317E+02 0.225E+02 -.699E+01   -.463E+02 -.290E+02 0.138E+02   0.150E+02 0.716E+01 -.720E+01   -.614E-02 -.137E-01 0.388E-02
   0.721E+01 0.121E+02 0.140E+02   -.816E+01 -.139E+02 -.215E+02   0.958E+00 0.125E+01 0.773E+01   -.395E-02 0.172E-02 -.146E-02
   -.215E+00 0.769E+01 -.796E+01   0.612E+00 -.767E+01 0.990E+01   0.128E+00 -.495E+00 -.202E+01   0.360E-02 -.961E-03 0.136E-02
   -.298E+01 0.106E+02 0.496E+01   0.767E+01 -.764E+01 -.717E+01   -.465E+01 -.253E+01 0.207E+01   -.263E-02 -.596E-02 0.567E-02
   -.147E+02 0.824E+01 -.440E+01   0.144E+02 -.107E+02 0.393E+01   0.176E+00 0.401E+01 -.144E+00   0.460E-02 -.787E-02 0.184E-02
   -.416E+00 -.974E+00 -.397E+01   -.114E+01 -.122E+01 0.264E+01   0.130E+01 0.242E+01 0.131E+01   0.136E-02 -.110E-02 0.589E-02
   -.367E+01 0.176E+01 0.441E+01   0.291E+01 0.535E+00 -.453E+01   -.588E-01 -.230E+01 -.829E+00   0.511E-02 0.650E-02 0.241E-02
   -.366E+01 0.529E+00 0.250E+01   0.525E+01 -.357E+00 -.149E+01   -.239E+01 -.529E+00 -.180E+01   0.853E-02 0.572E-02 -.937E-03
   -.617E+01 -.376E+01 -.204E+01   0.836E+01 0.376E+01 0.507E+01   -.168E+01 -.465E-01 -.333E+01   0.964E-03 0.457E-02 0.205E-02
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   0.655E+01 0.500E+01 0.865E+01   -.667E+01 -.389E+01 -.905E+01   -.463E+00 -.163E+01 -.503E+00   0.106E-02 0.629E-03 0.218E-02
   0.178E+01 -.826E+00 -.247E+00   -.432E+01 0.978E+00 0.107E+01   0.286E+01 -.489E-02 -.358E+00   0.222E-02 0.423E-02 -.269E-02
   -.381E+01 -.106E+01 -.515E+01   0.653E+00 0.469E+01 0.758E+01   0.372E+01 -.476E+01 -.251E+01   -.934E-02 0.752E-02 0.441E-02
   0.417E+01 -.233E+01 0.106E+01   -.321E+01 0.154E+01 -.738E-01   -.105E+01 0.149E+00 -.111E+01   -.246E-02 0.532E-02 -.151E-02
   -.191E+01 -.963E+00 0.412E+01   0.362E+01 0.400E+00 -.389E+01   -.109E+01 0.651E+00 -.524E+00   -.443E-02 0.372E-02 0.103E-02
   0.373E+01 -.117E+02 0.156E+01   -.478E+01 0.132E+02 -.356E+01   0.955E+00 -.177E+01 0.164E+01   -.673E-02 0.209E-02 0.444E-02
   0.402E+01 -.727E+01 0.722E+01   -.397E+01 0.788E+01 -.120E+02   -.211E+00 0.182E-02 0.456E+01   -.119E-02 -.118E-02 0.218E-02
   0.264E+01 0.298E+01 0.404E+00   -.496E+01 -.288E+01 -.398E+01   0.262E+01 -.477E+00 0.341E+01   -.159E-02 -.806E-04 -.304E-02
   -.705E+00 0.416E+01 0.277E+01   0.979E+00 -.713E+01 -.287E+01   0.355E-01 0.237E+01 -.598E-01   -.160E-02 -.477E-02 0.550E-02
   -.553E+01 0.537E+01 0.654E+01   0.334E+01 -.691E+01 -.854E+01   0.232E+01 0.162E+01 0.175E+01   0.427E-02 -.450E-02 0.321E-02
   0.997E+00 0.336E+01 -.382E+01   -.373E+01 -.351E+01 0.255E+01   0.266E+01 0.714E-01 0.115E+01   -.226E-02 -.132E-02 -.116E-02
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   -.173E+01 -.378E+01 0.418E+01   -.865E+00 0.658E+01 -.388E+01   0.181E+01 -.235E+01 -.371E+00   0.597E-02 -.287E-02 0.112E-02
   -.634E+01 -.164E+01 -.508E+01   0.734E+01 -.932E+00 0.610E+01   -.618E+00 0.292E+01 -.454E+00   0.147E-03 0.101E-02 0.113E-02
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   0.275E+00 0.107E+01 -.709E-01   -.629E+00 0.112E+01 -.776E+00   0.377E+00 -.188E+01 0.937E+00   0.404E-03 0.379E-02 0.385E-02
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   0.474E+01 -.139E+01 0.681E+01   -.465E+01 0.114E+01 -.625E+01   -.164E+00 0.754E+00 -.141E+01   -.554E-02 0.540E-02 -.743E-03
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   -.285E+01 -.602E+01 -.313E+01   0.350E+01 0.785E+01 0.282E+01   -.408E+00 -.236E+01 0.860E+00   -.691E-02 0.383E-02 0.243E-02
   -.786E+00 -.654E+01 -.223E+00   0.457E+00 0.762E+01 0.704E+00   0.122E+00 -.969E+00 -.635E+00   -.479E-02 0.391E-02 -.126E-02
   0.476E+01 0.183E+01 0.117E+01   -.489E+01 -.197E+01 0.203E+01   -.430E+00 0.789E-02 -.360E+01   -.494E-02 0.672E-02 0.567E-02
   0.186E+01 -.340E+00 -.370E+01   -.365E+01 -.176E+01 0.455E+01   0.236E+01 0.882E+00 -.915E+00   -.454E-02 0.320E-02 0.344E-02
   -.618E+01 -.560E+01 0.225E+01   0.791E+01 0.517E+01 -.744E+00   -.201E+01 0.497E+00 -.171E+01   -.418E-02 0.351E-02 0.914E-03
   -.224E+01 0.470E+01 0.192E+01   0.108E+01 -.392E+01 -.362E+01   0.111E+01 -.842E+00 0.198E+01   -.690E-02 0.128E-02 0.113E-02
   0.606E+01 -.702E+01 -.255E+01   -.465E+01 0.612E+01 0.224E+01   -.227E+01 0.178E+01 0.900E-01   -.358E-03 0.251E-02 -.235E-02
   -.388E+01 0.153E+01 0.739E+00   0.267E+01 -.721E+00 0.172E+01   0.120E+01 -.135E+01 -.243E+01   -.251E-02 -.139E-02 0.467E-03
   -.473E+01 0.105E+00 0.335E+01   0.352E+01 -.183E+01 -.311E+01   0.161E+01 0.199E+01 -.371E+00   -.250E-02 0.468E-03 0.661E-02
 -----------------------------------------------------------------------------------------------
   -.972E+01 0.476E-01 -.660E+02   0.425E-12 -.699E-12 -.466E-12   0.970E+01 -.769E-01 0.660E+02   -.154E-02 0.256E-01 0.392E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.59403      0.87201      5.12381         0.135180     -1.246294      0.787987
      1.64603      0.90092     10.39521        -1.176904     -0.452595      0.325819
      1.58842      0.95395     15.66029         0.396514     -0.121283      0.549811
      3.18742      3.73594      5.31142         0.523197     -0.270424     -0.756973
      3.17346      3.58550     10.45380         0.446250      0.593974      0.371878
      3.20923      3.67965     15.72225         0.252661      0.040986      0.523566
      4.70655      6.51132      5.31770        -0.105522      0.481938     -0.489332
      4.76239      6.45476     10.51890         0.641245      0.578333      0.569146
      4.94492      6.50850     15.69600        -0.962922     -0.490331      0.905013
      6.40998      9.14106      5.05459        -0.184924      1.538865      1.617630
      6.50804      9.18515     10.46562        -0.873102      1.880014      0.919678
      6.28271      9.40172      0.06596         0.894443     -0.972158     -0.538148
      8.13505     11.92970      5.28361        -0.534166      0.122847     -0.172790
      8.00274     12.04582     10.53135        -0.505270     -0.008074      0.108607
      8.04808     12.04145     15.68988        -0.595968      0.288383      0.352257
      3.34800     -1.85091      5.20998        -0.626992     -0.286523     -1.133989
      3.22701     -1.86999     10.54116        -0.149760     -0.038691     -0.641858
      3.12062     -1.96597     15.66566         1.374703     -0.081893      0.255080
      4.66264      0.89638      4.96060         1.031589     -1.652594      1.104122
      4.78560      0.76493     10.41655         0.338294      0.609209      1.017001
      4.81385      0.94345     15.69591        -0.592907     -0.917385      0.213043
      6.49301      3.88748      5.17846        -0.989133      0.075836     -0.357449
      6.14319      3.56078     10.68970         0.797216      0.548725     -0.359788
      6.43333      3.59030      0.04142        -0.073459      1.236993     -0.137848
      8.11457      6.53148      5.17347        -0.672505      0.378584      0.176561
      7.99511      6.39551     10.47899         0.022965      0.244944     -0.127987
      7.92825      6.44584     15.70898         0.997558      1.019308      0.065350
      9.72965      9.23650      5.16670         0.036029      0.773474      0.554901
      9.58209      9.19423     10.48833         0.725657      0.937078     -0.201275
      9.66863      9.24447      0.01748         0.489975     -0.027950     -0.502846
      4.94323     -4.55655      5.11187         0.272284      0.332064      0.453574
      4.82501     -4.64911     10.37524         0.307315     -0.315185      0.686111
      4.90759     -4.76327     15.67746        -0.535833      0.402826      0.560359
      6.31310      1.85683      6.90184        -0.581496      0.030815     -0.320468
      6.40184     -1.90962     10.32127         1.004207     -0.552260      0.003828
      6.39806     -1.90113      0.07088         0.032326     -0.376307     -0.354858
      8.29623      1.18616      5.01779        -1.550645     -2.319266      0.275086
      8.01362      0.73072     10.66538        -0.574197     -0.163181     -0.435509
      8.00825      0.93037      0.06684         0.455134     -0.434101      0.029138
      9.71215      3.88510      5.33638         0.596480     -0.348505     -0.768171
      9.69025      3.65427     10.51519         0.539737      0.439350     -0.159799
      9.64100      3.60459     15.67972         0.284782      0.424094      1.218360
     11.35487      6.61677      5.20079        -0.955983     -0.420155      0.483037
     11.21534      6.51106     10.49024         0.995954     -0.037927      0.034152
     11.17198      6.43832     15.68438         0.631583      0.351132      0.512358
      6.37709     -7.44754      5.25702         1.061644     -0.141319      0.012082
      6.43611     -7.40750     10.43209         0.280756      0.081496      0.512949
      6.44868     -7.51130     15.68731        -1.056566      0.650054      0.393127
      8.03047     -4.57806      5.27571        -0.425905      0.382234     -0.698564
      8.13201     -4.72179     10.44464        -1.339312      0.510255      0.338552
      8.05439     -4.71179     15.69916         0.017064     -0.136112      0.460950
      9.61441     -1.73749      5.10722         0.258996      0.016044     -0.330496
      9.56028     -1.92500     10.45348        -0.998100      0.139134      0.043540
      9.57611     -1.93611      0.01095        -0.479803      0.899789      0.508973
     11.37452      0.93838      5.20582         0.485280     -0.435165     -0.548172
     11.17300      0.80303     10.46022         1.033723      1.087857      0.632235
     11.21181      0.86045     15.67046         0.389988      0.155410      0.170544
     12.86618      3.74740      5.13437         1.633425     -0.668244      0.854293
     12.92972      3.74399     10.65219        -0.269287     -0.496707     -1.072424
     12.88444      3.54657     15.67411        -0.680630      0.624463      0.666291
      8.02639    -10.28628      5.24052        -0.068462      0.053236     -0.067998
      8.05046    -10.23215     10.44653        -0.351761     -0.113834      0.721728
      8.01179    -10.16903     15.70739         0.434413     -1.229325      0.597640
      9.55354     -7.42190      5.07592         0.401142      0.067141      1.624386
      9.70530     -7.56376     10.51866        -0.588722      0.914753      0.979673
      9.68299     -7.49566      0.14199        -0.034559      0.571388     -1.032619
     11.13199     -4.61916      5.33085         0.912045     -0.103041     -0.642260
     11.20120     -4.69224     10.38657         1.126124     -0.072317      0.378422
     11.17458     -4.60682     15.67712         0.622875     -0.560683      0.416794
     12.95216     -1.97427      5.29342        -0.540229      1.404258     -0.242391
     12.67114     -1.89430     10.45014         2.289931     -0.617438      0.342133
     12.71766     -1.82971     15.66644         1.276021     -0.542927     -0.350415
     14.54401      0.79658      5.26342         0.303868     -0.179275      0.187215
     14.38963      0.98207     10.51381         1.368039     -1.104240     -0.218251
     14.56308      0.83874     15.67643        -0.892286     -0.081263     -0.199835
      1.59918     -1.06227      2.50664         0.720520      0.785784      1.041215
      1.59461     -0.95200      7.86620         0.231259     -0.789423     -0.383390
      1.63952     -0.86388     13.09208        -0.224974     -0.531494     -0.108913
      3.15361      1.80924      2.59004         0.833461     -0.247335     -0.338094
      3.20174      1.85392      7.78909        -0.283712     -0.218938      0.200331
      3.17901      1.91113     13.02030         0.934935     -0.348028      0.073520
      4.77375      4.64678      2.66042         0.252169     -0.278332      0.081103
      4.79985      4.56470      7.88174         0.327599      1.790581      0.606210
      4.81279      4.64803     13.14049         0.000261     -0.005522      0.479875
      6.37600      7.40489      2.62529         0.079721     -0.092474      0.062579
      6.34365      7.46801      7.85835         0.498865     -0.011711     -0.090099
      6.50813      7.44811     13.04990        -0.467032     -0.060058      0.304049
      8.07570     10.19763      2.61581        -0.213238     -0.580304     -0.419422
      8.13860     10.13286      7.90591        -0.477730      0.205220     -1.388066
      8.12221     10.15300     13.28505        -0.559043      0.226375     -1.431409
      3.34847     -3.79434      2.57611         0.062407      0.260980      0.167868
      3.28626     -3.71909      7.85626        -0.330424     -0.356821     -0.276273
      3.29419     -3.71676     12.97276        -0.037381     -0.800640      0.797364
      4.87068     -0.97400      2.64285        -0.361161     -0.282324     -1.222957
      4.78644     -0.91802      7.75466         1.278074     -0.468988     -1.064359
      4.89858     -0.92378     13.21511        -0.463460     -0.334586     -0.884189
      6.39173      1.90722      2.67017         0.222769     -0.372702     -0.239582
      7.74778      2.66633      8.77606        -0.627524     -2.131419      0.876014
      6.43443      1.74454     13.16763        -0.267175      0.987796     -0.468218
      8.10768      4.69148      2.56650        -0.969511     -0.579276     -0.133635
      8.07148      4.80848      7.79559         1.518005      2.515369     -0.045126
      7.99314      4.56107     13.17307         0.410375     -0.022368     -0.086346
      9.58420      7.49102      2.51247         0.829572     -0.385080      0.259135
      9.67985      7.44504      7.83655         0.003365     -0.243141     -0.207105
      9.64263      7.39794     13.08274         0.239945     -0.294389      0.382913
      4.78938     -6.63237      2.64385         0.357854      1.175802     -0.876982
      4.87203     -6.52179      7.79501        -0.937885      0.710802      0.434259
      4.82834     -6.54390     13.03361        -0.040410     -0.417952      0.628777
      6.52595     -3.74286      2.65309        -0.532380     -0.081211     -0.239884
      6.35606     -3.64023      7.64023         0.867971      0.056431      1.417067
      6.50788     -3.82498     13.04362        -0.538863      1.214594      0.206495
      8.00365     -0.83418      2.69609         0.160482     -0.633921      0.322144
      8.04115     -0.79011      7.58302        -2.013146     -1.869355      0.815718
      7.87869     -0.95583     13.23051         1.028763     -1.129375     -0.387098
      9.82633      1.96801      2.57286        -0.822569     -2.519964      0.625487
      9.97842      1.91400      7.75038        -2.460455     -0.243758      0.824893
      9.70290      1.81332     13.07229        -0.764411      0.136158      0.588561
     11.29024      4.63778      2.64824        -0.076408      0.178842     -0.626396
     11.33704      4.65945      7.95367         1.093897      0.473312     -0.067228
     11.21019      4.62042     13.19632         0.442007     -0.331577     -1.056217
      6.44557     -9.24373      2.52042        -0.010998     -0.878383      1.024182
      6.39537     -9.34482      7.88461        -0.078536     -0.077130     -0.122199
      6.44325     -9.30182     13.15837         0.036387      0.137971     -1.441388
      7.99885     -6.50348      2.70426        -0.002389     -0.296909     -0.830183
      8.09140     -6.55201      7.90044        -0.976393      0.497101     -0.695112
      8.07984     -6.50058     13.14397        -0.098318     -1.019447     -0.381768
      9.57485     -3.73253      2.56670         1.123729      0.288508      0.934161
      9.52606     -3.64866      7.69946         0.551830     -0.318837      1.138437
      9.75267     -3.70613     12.99221        -1.147549     -0.223872      0.854501
     11.38453     -0.95717      2.53844        -1.609909      0.387408      1.056698
     11.15921     -0.91727      7.83131         1.332074     -1.824168     -0.187769
     11.12702     -0.98185     13.07293         0.697626     -0.099085      0.338646
     12.99491      1.75061      2.61610        -0.687550      1.184042     -0.253333
     12.90292      1.77066      7.90036         1.599350      0.584106     -0.208832
     12.86331      1.70925     13.10946         0.648345      0.911042     -0.306906
      8.02318    -12.10613      2.53081         0.362241     -0.398363      0.883862
      8.07899    -12.11543      7.85443        -0.812097      0.237327      0.149283
      8.06616    -12.03540     13.03853        -0.382385     -0.339069      0.027865
      9.62440     -9.44202      2.71256         0.419360      1.010058     -0.616826
      9.62375     -9.29353      7.93380         0.102363      0.453364     -1.066236
      9.67173     -9.31858     13.14503         0.067143      0.838185     -0.186847
     11.18813     -6.51345      2.60744         1.202547     -0.021608     -0.149410
     11.16921     -6.55819      7.92825         0.398340      0.432188     -0.769318
     11.35639     -6.52644     13.23930        -1.306317      0.277086     -1.039278
     12.79161     -3.71900      2.63419        -0.111954     -0.771572     -0.173579
     12.90107     -3.81472      7.87585        -0.128545      0.509266     -0.240360
     12.85331     -3.70429     13.03851         0.467002     -0.697542     -0.080766
     14.52572     -1.04929      2.58929        -0.365354      0.401954      0.530120
     14.47471     -1.11516      7.97849        -0.075465      1.141141     -0.505217
     14.50182     -1.03314     13.07227        -0.311975      0.309620     -0.136138
      1.58740      0.90005      1.92448        -0.098961     -0.644125     -0.390679
      1.59770      0.90249      7.19131         0.336749     -0.122441     -0.420040
      1.62160      0.97647     12.36649        -0.237375     -0.402536      0.275795
      3.20807      3.65780      2.01256        -0.122626      0.378295     -0.677769
      3.21612      3.73676      7.24840        -0.516441     -0.466279      0.265109
      3.24753      3.77211     12.40373        -0.455507     -0.599470      0.321077
      4.83038      6.45288      2.00550        -0.784223      0.500015     -0.849900
      4.76490      6.50188      7.26632        -0.090638     -0.624924      0.363234
      4.86128      6.48900     12.52040         0.236646      0.099821     -0.597876
      6.39824      9.26455      2.00472        -0.108863      0.354325      0.397323
      6.50219      9.27345      7.13655        -0.618769     -0.095940      0.083048
      6.47748      9.31161     12.47059         0.350685     -0.067797     -0.142506
      8.03470     11.98902      1.94187         0.112504      0.393644     -0.813707
      8.02978     11.98932      7.24924         0.665679      0.027921      0.158344
      8.11983     11.99841     12.50259        -0.299539      0.230621      0.200548
      3.23729     -1.95495      1.90060         0.029508      0.384628     -0.229768
      3.23082     -1.93235      7.13750        -0.911226      1.206174      0.937704
      3.27675     -1.81739     12.52441        -0.352693     -0.030963     -0.656393
      4.86072      0.94645      1.90648        -0.575938     -0.085019      1.106637
      4.71393      0.96158      7.02405        -0.506622     -0.745783      0.164169
      4.82475      0.92830     12.45285        -0.202840     -0.362523     -0.488017
      6.39457      3.71281      1.99042         0.625358      0.759223      0.674542
      6.53505      3.93274      7.19648        -1.278214     -2.659998     -0.198316
      6.38544      3.66582     12.56132         0.299036     -0.515516      0.294596
      8.00573      6.53424      1.93992        -0.286815     -0.356135      0.046224
      8.00652      6.60849      7.16548         0.514017     -0.392624      0.099562
      8.05625      6.35748     12.42687        -0.046926      0.808673      0.133221
      9.71389      9.33245      1.96026        -0.286636     -0.303214     -0.162442
      9.74741      9.24783      7.20004        -0.369623      0.416192     -0.402823
      9.67425      9.24124     12.44501        -0.066979      0.127715      0.083830
      4.95855     -4.77296      1.97282        -0.910780      0.277495     -0.829916
      4.82305     -4.66407      7.11984        -0.301867     -0.617093      0.153854
      4.89181     -4.74175     12.38795        -0.484137      1.023928     -0.185278
      6.46815     -1.91768      1.96827         0.260793      0.780448      0.473247
      6.40103     -1.82921      7.19861         0.466307      1.447563      0.523439
      6.41073     -1.87642     12.36096        -0.239943     -0.474535      0.445885
      8.04092      1.05639      2.01655         0.670752     -0.122444      0.502471
      8.03780      1.12211      7.15837         1.877327      1.174358      0.415486
      8.06022      0.84398     12.59250         0.055776      0.868083     -0.717193
      9.65762      3.69357      1.99089         0.479682      1.911525     -1.207446
      9.73174      3.76305      7.34937        -1.184311      0.287982     -0.806363
      9.59883      3.66726     12.41584         0.299744     -0.032650      1.184582
     11.18115      6.49672      1.95556         0.421501     -0.518864     -0.229398
     11.24312      6.46712      7.18971         0.412296      0.148195      0.135774
     11.25533      6.44389     12.45752        -0.370238      0.083974      0.047195
      6.43632     -7.44527      1.93004         0.018621      0.329293     -0.117791
      6.41168     -7.48820      7.22735         0.810582     -0.276712      0.067241
      6.43065     -7.45990     12.39898         0.564239     -0.065303      0.792777
      8.06938     -4.72903      1.94724         0.095476      0.188716     -0.767552
      7.95672     -4.69097      7.21734         0.703966     -0.057964      0.212683
      8.13050     -4.69577     12.47230         0.169478      0.223052     -0.781067
      9.65210     -1.84239      2.01075         0.068114      0.125296     -0.539641
      9.63649     -1.78412      7.08273        -0.151892     -0.249195      0.344382
      9.51606     -1.83404     12.46840         0.169921     -0.389265     -0.716656
     11.34540      0.93301      1.86741        -0.108731     -0.153562      1.030099
     11.34322      0.87007      7.19485         0.717016     -0.216294     -0.746013
     11.25492      0.86484     12.45154        -0.298732     -0.087998     -0.868068
     12.91820      3.71018      1.94458        -0.605981     -0.904870      0.062458
     12.84128      3.62118      7.15420         0.165240      0.315876      0.615357
     12.86594      3.65093     12.56320        -0.165508     -0.077558      0.462633
      8.02014    -10.24769      1.99044         0.123038     -0.094895     -0.967909
      8.04739    -10.19558      7.21676        -0.220263     -0.928197      0.260073
      8.08485    -10.17267     12.41908        -0.594729     -0.452428      0.516681
      9.63993     -7.52047      2.06961        -0.743986     -0.363409      0.374799
      9.63165     -7.44462      7.16757         0.056932     -0.802531     -0.152936
      9.68856     -7.44996     12.51300         0.503655     -0.056026     -0.009424
     11.22121     -4.70241      1.90373        -0.068227      0.887063      0.400290
     11.20859     -4.67424      7.29913        -0.092993      0.100228     -0.307352
     11.29548     -4.67809     12.36806         0.100376     -0.518233      0.548056
     12.89349     -1.93188      1.86253         0.353486      0.310879      0.556181
     12.84380     -1.91781      7.25440        -0.445675      0.039786      0.352765
     12.77818     -1.87558     12.44258         0.225067      0.604723     -0.272034
     14.53663      0.83172      1.91918        -0.070031     -0.376522     -0.128293
     14.53137      0.79648      7.28501        -0.372624      0.286074     -0.357690
     14.51536      0.87503     12.47200        -0.041664      0.048765     -0.036080
      1.56415     -1.05047      4.52255         1.100228      0.800632      0.131141
      1.54481     -1.00571      9.86456         0.879177      0.652722     -0.294576
      1.57983     -0.91516     15.07488        -0.158392     -0.118093     -0.399686
      3.14647      1.90269      4.55634        -0.751981      0.965971     -0.293096
      3.26613      1.77262      9.78467        -0.301544      0.293656     -0.418038
      3.20684      1.84378     14.95971         0.024020      0.235959      1.005213
      4.83276      4.68235      4.68892        -0.988751     -0.366196     -0.724987
      4.76007      4.62942      9.88718         0.080673     -0.769870     -0.743558
      4.86514      4.58283     15.09698        -0.264356      0.489314      0.288230
      6.36892      7.28335      4.60623         0.537091      0.183811     -0.410319
      6.41321      7.38894      9.87644        -0.055884     -1.350847     -0.679051
      6.46059      7.52733     15.02339        -0.291015     -0.322527      0.364823
      8.05870     10.09581      4.54374         0.011005     -0.059695      0.539102
      8.04019     10.21043      9.81597         0.078211     -0.540416      0.678423
      8.01954     10.16479     15.22700         0.037795      0.047970     -0.735199
      3.27242     -3.74316      4.55262        -0.398350      0.162784     -0.180876
      3.17977     -3.72851      9.83646        -0.298582     -0.273075      0.319146
      3.25451     -3.83938     14.95360        -0.361439      0.440106      0.742585
      4.83817     -0.91683      4.48872        -0.440487      0.548554      0.815268
      4.82762     -0.97350      9.70247        -1.205805     -0.517581      0.895132
      4.81030     -0.97677     15.15669        -0.470497      0.379258     -0.377044
      6.37733      1.96630      4.77709         0.982165      0.161341     -0.543253
      6.38894      1.76652      9.92167         1.539990      1.013647     -0.186263
      6.43672      1.80072     15.09783        -0.008854      0.097405     -0.181821
      8.07952      4.65384      4.55303         1.246053      0.583997      0.184078
      7.94148      4.46453      9.80334         0.322846     -0.660914     -0.101066
      8.07630      4.59752     15.16020        -1.125535     -0.494523     -0.745955
      9.69148      7.42665      4.46716        -0.058029     -0.424516      0.806762
      9.59216      7.33621      9.79499        -0.231703      0.036514      0.399686
      9.56225      7.39417     15.06689         0.166884     -0.356682     -0.073110
      4.87583     -6.45702      4.58496        -0.350676     -0.467180     -0.184336
      4.82501     -6.52375      9.79410        -0.770191     -0.270801     -0.185191
      4.78158     -6.61983     15.02642         0.372178     -0.047881      0.028481
      6.53784     -3.73815      4.50533        -0.529704     -0.155075      0.957348
      6.46312     -3.82259      9.83570         0.383007      0.649184     -0.759092
      6.50360     -3.75215     15.07831        -0.806217     -0.016635     -0.819842
      8.10155     -0.68604      4.63337         0.354188      0.690418     -0.388500
      8.03356     -0.90981      9.69617         0.002305     -0.599296      0.212687
      7.95586     -0.90861     15.16609         0.528466     -0.480441     -0.071828
      9.90319      2.07373      4.59344         0.030995      0.457354     -0.134669
      9.54403      1.74853      9.80452        -0.169762      1.546360     -0.607426
      9.63072      1.78454     15.04534        -0.259191      0.219774     -0.016179
     11.33007      4.74220      4.65418        -0.812546      0.006289     -0.947047
     11.32415      4.63050      9.94804        -0.791223     -0.350508     -0.790236
     11.22563      4.55238     15.13297         0.512615     -0.048542     -0.294585
      6.50341     -9.27906      4.51637        -0.791121     -0.116649      0.428165
      6.45942     -9.27901      9.89918        -0.588252     -0.527521     -0.896410
      6.37855     -9.36654     15.06869         0.316918      0.150957      0.463620
      7.95145     -6.43136      4.63446         0.547716     -1.113765     -0.076738
      8.12329     -6.56380      9.85661        -0.086207     -0.634216     -0.123678
      8.04894     -6.59375     15.12155         0.603744      0.092116     -0.297067
      9.63772     -3.64268      4.59866        -0.096994     -0.180201     -0.357355
      9.65356     -3.75254      9.74557        -0.166955      0.603864     -0.169118
      9.59454     -3.71737     14.99983         0.303409     -0.379241     -0.173667
     11.37099     -0.88518      4.55770         0.307938     -0.598354     -0.152906
     11.12681     -0.97864      9.79451         0.134320      0.074136     -0.251899
     11.13076     -0.96133     15.04114        -0.083483     -0.072492     -0.127893
     13.00731      1.84592      4.59930        -0.371392     -0.078486     -0.302500
     12.79898      1.84676      9.87738        -0.777587      0.452324     -0.069542
     12.85967      1.69832     15.03543         0.388984      0.344209      0.568067
      8.07910    -12.15230      4.54453        -0.988729      0.632724     -0.027500
      8.04262    -12.06697      9.85606        -0.216526     -0.677974     -0.376617
      8.03756    -12.06702     15.02354         0.022944      0.314550      0.094740
      9.65621     -9.32801      4.66082        -0.418074      0.068329     -0.363514
      9.67726     -9.39333      9.88692        -0.070981      0.507718     -0.846492
      9.64903     -9.30785     15.13092         0.273596     -0.104628     -0.372608
     11.18984     -6.44535      4.56444         0.230666     -0.519861      0.552601
     11.25054     -6.58016      9.87097        -0.211915      0.112019     -0.155469
     11.31838     -6.52523     15.19619        -0.569014     -0.123838     -0.394785
     12.78583     -3.74103      4.59617         0.571764     -1.216803     -0.060374
     12.90210     -3.79404      9.86219        -0.285500      0.073282     -0.206682
     12.78518     -3.68610     15.00527        -0.058338     -0.057826      0.279846
     14.58980     -1.10406      4.59341        -0.860594      0.878795     -0.219292
     14.39329     -0.92636      9.93380        -0.009699     -0.544650      0.026624
     14.42465     -1.02634     15.05429         0.395025      0.265009     -0.124676
 -----------------------------------------------------------------------------------
    total drift:                               -0.016077     -0.003758      0.010540


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1799.53213065 eV

  energy  without entropy=    -1799.52246489  energy(sigma->0) =    -1799.52729777
 
 d Force =-0.4285979E-01[-0.100E+00, 0.144E-01]  d Energy =-0.4260410E-01-0.256E-03
 d Force =-0.2137021E+00[-0.486E+00, 0.587E-01]  d Ewald  =-0.2136039E+00-0.982E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      0.0772: real time      0.0776


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
      0.00000      0.00000      0.00000
  FORCES: max atom, RMS     2.957829    1.101786
  FORCE total and by dimension   19.083490    2.659998
  Stress total and by dimension    0.000000    0.000000
           RANDOM_SEED =         814404559                0                0
   IONSTEP:  cpu time      0.0002: real time      0.0002

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1799.532131  see above
  kinetic energy EKIN   =        11.177275
  kin. lattice  EKIN_LAT=         0.000000  (temperature  289.20 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1788.354856 eV

  maximum distance moved by ions :      0.13E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :   294.767
 mean temperature <T/S>/<1/S>  :   294.767

 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.999
    WAVPRE:  cpu time      0.1930: real time      0.2533
    FEWALD:  cpu time      0.0081: real time      0.0081

 real space projection operators:
  total allocation   :     135945.00 KBytes
  max/ min on nodes  :       6964.71       4332.12

    ORTHCH:  cpu time      0.2228: real time      0.2243
    POTLOK:  cpu time      0.0723: real time      0.0729
    EDDIAG:  cpu time      0.2344: real time      0.2360
     LOOP+:  cpu time      9.0660: real time      9.1969
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    58015. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7632. kBytes
   fftplans  :       4204. kBytes
   grid      :       7601. kBytes
   one-center:         52. kBytes
   wavefun   :       8526. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     8776.105
                            User time (sec):     8763.363
                          System time (sec):       12.742
                         Elapsed time (sec):     8880.992
  
                   Maximum memory used (kb):      659232.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      3869483
                          Major page faults:            0
                 Voluntary context switches:        19216
