|===============================================================================
|
|  DFTB+ development version (commit: )
|
|  Copyright (C) 2018  DFTB+ developers group
|
|===============================================================================
|
|  When publishing results obtained with DFTB+, please cite the following
|  reference:
|
|  * B. Aradi, B. Hourahine and T. Frauenheim,
|    DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method,
|    J. Phys. Chem. A, 111 5678 (2007).  [doi: 10.1021/jp070186p]
|
|  You should also cite additional publications crediting the parametrization
|  data you use. Please consult the documentation of the SK-files for the
|  references.
|
|===============================================================================


***  Parsing and initializing

Parser version: 6

Interpreting input file 'dftb_in.hsd'
--------------------------------------------------------------------------------
Reading SK-files:
  /home/yizh781b/DFTB+/slako/matsci/matsci-0-3/B-B.skf
  /home/yizh781b/DFTB+/slako/matsci/matsci-0-3/B-O.skf
  /home/yizh781b/DFTB+/slako/matsci/matsci-0-3/B-C.skf
  /home/yizh781b/DFTB+/slako/matsci/matsci-0-3/B-H.skf
  /home/yizh781b/DFTB+/slako/matsci/matsci-0-3/O-O.skf
  /home/yizh781b/DFTB+/slako/matsci/matsci-0-3/O-C.skf
  /home/yizh781b/DFTB+/slako/matsci/matsci-0-3/O-H.skf
  /home/yizh781b/DFTB+/slako/matsci/matsci-0-3/C-C.skf
  /home/yizh781b/DFTB+/slako/matsci/matsci-0-3/C-H.skf
  /home/yizh781b/DFTB+/slako/matsci/matsci-0-3/H-H.skf
Done.


Processed input in HSD format written to 'dftb_pin.hsd'

Starting initialization...
--------------------------------------------------------------------------------
MPI processes:               20
OpenMP threads:              1
BLACS orbital grid size:     4 x 5
BLACS atom grid size:        4 x 5
Chosen random seed:               700135611
Mode:                        Conjugate gradient relaxation
Self consistent charges:     Yes
SCC-tolerance:                 0.100000E-04
Max. scc iterations:                    200
Spin polarisation:           No
Nr. of up electrons:           330.000000
Nr. of down electrons:         330.000000
Periodic boundaries:         Yes
Lattice optimisation:        Yes
Pressure:                        0.000000
Diagonalizer:                Relatively robust (version 1)
Mixer:                       Broyden mixer
Mixing parameter:                  0.200000
Maximal SCC-cycles:                     200
Nr. of chrg. vec. in memory:              0
Nr. of moved atoms:                     192
Max. nr. of geometry steps:            2000
Force tolerance:               0.100000E-03
Force evaluation method:     Traditional                                                                                                                                                                                             
Electronic temperature:        0.100000E-07
Initial charges:             Set automatically (system chrg:   0.000E+00)
Included shells:             B:  s, p
                             O:  s, p
                             C:  s, p
                             H:  s
K-points and weights:           1:  0.000000  0.000000  0.000000     0.002778
                                2:  0.000000  0.000000  0.100000     0.005556
                                3:  0.000000  0.000000  0.200000     0.005556
                                4:  0.000000  0.000000  0.300000     0.005556
                                5:  0.000000  0.000000  0.400000     0.005556
                                6:  0.000000  0.000000  0.500000     0.002778
                                7:  0.000000  0.166667  0.000000     0.005556
                                8:  0.000000  0.166667  0.100000     0.005556
                                9:  0.000000  0.166667  0.200000     0.005556
                               10:  0.000000  0.166667  0.300000     0.005556
                               11:  0.000000  0.166667  0.400000     0.005556
                               12:  0.000000  0.166667  0.500000     0.005556
                               13:  0.000000  0.166667  0.600000     0.005556
                               14:  0.000000  0.166667  0.700000     0.005556
                               15:  0.000000  0.166667  0.800000     0.005556
                               16:  0.000000  0.166667  0.900000     0.005556
                               17:  0.000000  0.333333  0.000000     0.005556
                               18:  0.000000  0.333333  0.100000     0.005556
                               19:  0.000000  0.333333  0.200000     0.005556
                               20:  0.000000  0.333333  0.300000     0.005556
                               21:  0.000000  0.333333  0.400000     0.005556
                               22:  0.000000  0.333333  0.500000     0.005556
                               23:  0.000000  0.333333  0.600000     0.005556
                               24:  0.000000  0.333333  0.700000     0.005556
                               25:  0.000000  0.333333  0.800000     0.005556
                               26:  0.000000  0.333333  0.900000     0.005556
                               27:  0.000000  0.500000  0.000000     0.002778
                               28:  0.000000  0.500000  0.100000     0.005556
                               29:  0.000000  0.500000  0.200000     0.005556
                               30:  0.000000  0.500000  0.300000     0.005556
                               31:  0.000000  0.500000  0.400000     0.005556
                               32:  0.000000  0.500000  0.500000     0.002778
                               33:  0.166667  0.000000  0.000000     0.005556
                               34:  0.166667  0.000000  0.100000     0.005556
                               35:  0.166667  0.000000  0.200000     0.005556
                               36:  0.166667  0.000000  0.300000     0.005556
                               37:  0.166667  0.000000  0.400000     0.005556
                               38:  0.166667  0.000000  0.500000     0.005556
                               39:  0.166667  0.000000  0.600000     0.005556
                               40:  0.166667  0.000000  0.700000     0.005556
                               41:  0.166667  0.000000  0.800000     0.005556
                               42:  0.166667  0.000000  0.900000     0.005556
                               43:  0.166667  0.166667  0.000000     0.005556
                               44:  0.166667  0.166667  0.100000     0.005556
                               45:  0.166667  0.166667  0.200000     0.005556
                               46:  0.166667  0.166667  0.300000     0.005556
                               47:  0.166667  0.166667  0.400000     0.005556
                               48:  0.166667  0.166667  0.500000     0.005556
                               49:  0.166667  0.166667  0.600000     0.005556
                               50:  0.166667  0.166667  0.700000     0.005556
                               51:  0.166667  0.166667  0.800000     0.005556
                               52:  0.166667  0.166667  0.900000     0.005556
                               53:  0.166667  0.333333  0.000000     0.005556
                               54:  0.166667  0.333333  0.100000     0.005556
                               55:  0.166667  0.333333  0.200000     0.005556
                               56:  0.166667  0.333333  0.300000     0.005556
                               57:  0.166667  0.333333  0.400000     0.005556
                               58:  0.166667  0.333333  0.500000     0.005556
                               59:  0.166667  0.333333  0.600000     0.005556
                               60:  0.166667  0.333333  0.700000     0.005556
                               61:  0.166667  0.333333  0.800000     0.005556
                               62:  0.166667  0.333333  0.900000     0.005556
                               63:  0.166667  0.500000  0.000000     0.005556
                               64:  0.166667  0.500000  0.100000     0.005556
                               65:  0.166667  0.500000  0.200000     0.005556
                               66:  0.166667  0.500000  0.300000     0.005556
                               67:  0.166667  0.500000  0.400000     0.005556
                               68:  0.166667  0.500000  0.500000     0.005556
                               69:  0.166667  0.500000  0.600000     0.005556
                               70:  0.166667  0.500000  0.700000     0.005556
                               71:  0.166667  0.500000  0.800000     0.005556
                               72:  0.166667  0.500000  0.900000     0.005556
                               73:  0.166667  0.666667  0.000000     0.005556
                               74:  0.166667  0.666667  0.100000     0.005556
                               75:  0.166667  0.666667  0.200000     0.005556
                               76:  0.166667  0.666667  0.300000     0.005556
                               77:  0.166667  0.666667  0.400000     0.005556
                               78:  0.166667  0.666667  0.500000     0.005556
                               79:  0.166667  0.666667  0.600000     0.005556
                               80:  0.166667  0.666667  0.700000     0.005556
                               81:  0.166667  0.666667  0.800000     0.005556
                               82:  0.166667  0.666667  0.900000     0.005556
                               83:  0.166667  0.833333  0.000000     0.005556
                               84:  0.166667  0.833333  0.100000     0.005556
                               85:  0.166667  0.833333  0.200000     0.005556
                               86:  0.166667  0.833333  0.300000     0.005556
                               87:  0.166667  0.833333  0.400000     0.005556
                               88:  0.166667  0.833333  0.500000     0.005556
                               89:  0.166667  0.833333  0.600000     0.005556
                               90:  0.166667  0.833333  0.700000     0.005556
                               91:  0.166667  0.833333  0.800000     0.005556
                               92:  0.166667  0.833333  0.900000     0.005556
                               93:  0.333333  0.000000  0.000000     0.005556
                               94:  0.333333  0.000000  0.100000     0.005556
                               95:  0.333333  0.000000  0.200000     0.005556
                               96:  0.333333  0.000000  0.300000     0.005556
                               97:  0.333333  0.000000  0.400000     0.005556
                               98:  0.333333  0.000000  0.500000     0.005556
                               99:  0.333333  0.000000  0.600000     0.005556
                              100:  0.333333  0.000000  0.700000     0.005556
                              101:  0.333333  0.000000  0.800000     0.005556
                              102:  0.333333  0.000000  0.900000     0.005556
                              103:  0.333333  0.166667  0.000000     0.005556
                              104:  0.333333  0.166667  0.100000     0.005556
                              105:  0.333333  0.166667  0.200000     0.005556
                              106:  0.333333  0.166667  0.300000     0.005556
                              107:  0.333333  0.166667  0.400000     0.005556
                              108:  0.333333  0.166667  0.500000     0.005556
                              109:  0.333333  0.166667  0.600000     0.005556
                              110:  0.333333  0.166667  0.700000     0.005556
                              111:  0.333333  0.166667  0.800000     0.005556
                              112:  0.333333  0.166667  0.900000     0.005556
                              113:  0.333333  0.333333  0.000000     0.005556
                              114:  0.333333  0.333333  0.100000     0.005556
                              115:  0.333333  0.333333  0.200000     0.005556
                              116:  0.333333  0.333333  0.300000     0.005556
                              117:  0.333333  0.333333  0.400000     0.005556
                              118:  0.333333  0.333333  0.500000     0.005556
                              119:  0.333333  0.333333  0.600000     0.005556
                              120:  0.333333  0.333333  0.700000     0.005556
                              121:  0.333333  0.333333  0.800000     0.005556
                              122:  0.333333  0.333333  0.900000     0.005556
                              123:  0.333333  0.500000  0.000000     0.005556
                              124:  0.333333  0.500000  0.100000     0.005556
                              125:  0.333333  0.500000  0.200000     0.005556
                              126:  0.333333  0.500000  0.300000     0.005556
                              127:  0.333333  0.500000  0.400000     0.005556
                              128:  0.333333  0.500000  0.500000     0.005556
                              129:  0.333333  0.500000  0.600000     0.005556
                              130:  0.333333  0.500000  0.700000     0.005556
                              131:  0.333333  0.500000  0.800000     0.005556
                              132:  0.333333  0.500000  0.900000     0.005556
                              133:  0.333333  0.666667  0.000000     0.005556
                              134:  0.333333  0.666667  0.100000     0.005556
                              135:  0.333333  0.666667  0.200000     0.005556
                              136:  0.333333  0.666667  0.300000     0.005556
                              137:  0.333333  0.666667  0.400000     0.005556
                              138:  0.333333  0.666667  0.500000     0.005556
                              139:  0.333333  0.666667  0.600000     0.005556
                              140:  0.333333  0.666667  0.700000     0.005556
                              141:  0.333333  0.666667  0.800000     0.005556
                              142:  0.333333  0.666667  0.900000     0.005556
                              143:  0.333333  0.833333  0.000000     0.005556
                              144:  0.333333  0.833333  0.100000     0.005556
                              145:  0.333333  0.833333  0.200000     0.005556
                              146:  0.333333  0.833333  0.300000     0.005556
                              147:  0.333333  0.833333  0.400000     0.005556
                              148:  0.333333  0.833333  0.500000     0.005556
                              149:  0.333333  0.833333  0.600000     0.005556
                              150:  0.333333  0.833333  0.700000     0.005556
                              151:  0.333333  0.833333  0.800000     0.005556
                              152:  0.333333  0.833333  0.900000     0.005556
                              153:  0.500000  0.000000  0.000000     0.002778
                              154:  0.500000  0.000000  0.100000     0.005556
                              155:  0.500000  0.000000  0.200000     0.005556
                              156:  0.500000  0.000000  0.300000     0.005556
                              157:  0.500000  0.000000  0.400000     0.005556
                              158:  0.500000  0.000000  0.500000     0.002778
                              159:  0.500000  0.166667  0.000000     0.005556
                              160:  0.500000  0.166667  0.100000     0.005556
                              161:  0.500000  0.166667  0.200000     0.005556
                              162:  0.500000  0.166667  0.300000     0.005556
                              163:  0.500000  0.166667  0.400000     0.005556
                              164:  0.500000  0.166667  0.500000     0.005556
                              165:  0.500000  0.166667  0.600000     0.005556
                              166:  0.500000  0.166667  0.700000     0.005556
                              167:  0.500000  0.166667  0.800000     0.005556
                              168:  0.500000  0.166667  0.900000     0.005556
                              169:  0.500000  0.333333  0.000000     0.005556
                              170:  0.500000  0.333333  0.100000     0.005556
                              171:  0.500000  0.333333  0.200000     0.005556
                              172:  0.500000  0.333333  0.300000     0.005556
                              173:  0.500000  0.333333  0.400000     0.005556
                              174:  0.500000  0.333333  0.500000     0.005556
                              175:  0.500000  0.333333  0.600000     0.005556
                              176:  0.500000  0.333333  0.700000     0.005556
                              177:  0.500000  0.333333  0.800000     0.005556
                              178:  0.500000  0.333333  0.900000     0.005556
                              179:  0.500000  0.500000  0.000000     0.002778
                              180:  0.500000  0.500000  0.100000     0.005556
                              181:  0.500000  0.500000  0.200000     0.005556
                              182:  0.500000  0.500000  0.300000     0.005556
                              183:  0.500000  0.500000  0.400000     0.005556
                              184:  0.500000  0.500000  0.500000     0.002778
 
K-points in absolute space:     1:  0.000000  0.000000  0.000000
                                2:  0.000000  0.000000  0.007718
                                3:  0.000000  0.000000  0.015437
                                4:  0.000000  0.000000  0.023155
                                5:  0.000000  0.000000  0.030874
                                6:  0.000000  0.000001  0.038592
                                7:  0.000001  0.003376  0.000000
                                8:  0.000001  0.003376  0.007719
                                9:  0.000001  0.003376  0.015437
                               10:  0.000001  0.003376  0.023155
                               11:  0.000001  0.003376  0.030874
                               12:  0.000001  0.003376  0.038592
                               13:  0.000001  0.003376  0.046311
                               14:  0.000001  0.003376  0.054029
                               15:  0.000002  0.003376  0.061747
                               16:  0.000002  0.003377  0.069466
                               17:  0.000002  0.006751  0.000000
                               18:  0.000002  0.006751  0.007719
                               19:  0.000002  0.006751  0.015437
                               20:  0.000002  0.006751  0.023156
                               21:  0.000002  0.006752  0.030874
                               22:  0.000002  0.006752  0.038592
                               23:  0.000002  0.006752  0.046311
                               24:  0.000002  0.006752  0.054029
                               25:  0.000002  0.006752  0.061748
                               26:  0.000002  0.006752  0.069466
                               27:  0.000002  0.010127  0.000001
                               28:  0.000003  0.010127  0.007719
                               29:  0.000003  0.010127  0.015437
                               30:  0.000003  0.010127  0.023156
                               31:  0.000003  0.010127  0.030874
                               32:  0.000003  0.010127  0.038593
                               33:  0.002923  0.001688  0.000000
                               34:  0.002923  0.001689  0.007719
                               35:  0.002923  0.001689  0.015437
                               36:  0.002923  0.001689  0.023155
                               37:  0.002923  0.001689  0.030874
                               38:  0.002923  0.001689  0.038592
                               39:  0.002923  0.001689  0.046311
                               40:  0.002923  0.001689  0.054029
                               41:  0.002923  0.001689  0.061747
                               42:  0.002924  0.001689  0.069466
                               43:  0.002924  0.005064  0.000001
                               44:  0.002924  0.005064  0.007719
                               45:  0.002924  0.005064  0.015437
                               46:  0.002924  0.005064  0.023156
                               47:  0.002924  0.005064  0.030874
                               48:  0.002924  0.005065  0.038592
                               49:  0.002924  0.005065  0.046311
                               50:  0.002924  0.005065  0.054029
                               51:  0.002924  0.005065  0.061748
                               52:  0.002924  0.005065  0.069466
                               53:  0.002924  0.008439  0.000001
                               54:  0.002925  0.008440  0.007719
                               55:  0.002925  0.008440  0.015437
                               56:  0.002925  0.008440  0.023156
                               57:  0.002925  0.008440  0.030874
                               58:  0.002925  0.008440  0.038593
                               59:  0.002925  0.008440  0.046311
                               60:  0.002925  0.008440  0.054029
                               61:  0.002925  0.008440  0.061748
                               62:  0.002925  0.008441  0.069466
                               63:  0.002925  0.011815  0.000001
                               64:  0.002925  0.011815  0.007719
                               65:  0.002925  0.011815  0.015438
                               66:  0.002926  0.011815  0.023156
                               67:  0.002926  0.011815  0.030874
                               68:  0.002926  0.011816  0.038593
                               69:  0.002926  0.011816  0.046311
                               70:  0.002926  0.011816  0.054030
                               71:  0.002926  0.011816  0.061748
                               72:  0.002926  0.011816  0.069466
                               73:  0.002926  0.015191  0.000001
                               74:  0.002926  0.015191  0.007719
                               75:  0.002926  0.015191  0.015438
                               76:  0.002926  0.015191  0.023156
                               77:  0.002926  0.015191  0.030875
                               78:  0.002927  0.015191  0.038593
                               79:  0.002927  0.015191  0.046311
                               80:  0.002927  0.015191  0.054030
                               81:  0.002927  0.015191  0.061748
                               82:  0.002927  0.015192  0.069467
                               83:  0.002927  0.018566  0.000001
                               84:  0.002927  0.018566  0.007720
                               85:  0.002927  0.018566  0.015438
                               86:  0.002927  0.018566  0.023156
                               87:  0.002927  0.018567  0.030875
                               88:  0.002927  0.018567  0.038593
                               89:  0.002927  0.018567  0.046312
                               90:  0.002928  0.018567  0.054030
                               91:  0.002928  0.018567  0.061748
                               92:  0.002928  0.018567  0.069467
                               93:  0.005845  0.003377  0.000001
                               94:  0.005846  0.003377  0.007719
                               95:  0.005846  0.003377  0.015437
                               96:  0.005846  0.003377  0.023156
                               97:  0.005846  0.003377  0.030874
                               98:  0.005846  0.003377  0.038593
                               99:  0.005846  0.003378  0.046311
                              100:  0.005846  0.003378  0.054029
                              101:  0.005846  0.003378  0.061748
                              102:  0.005846  0.003378  0.069466
                              103:  0.005846  0.006752  0.000001
                              104:  0.005846  0.006752  0.007719
                              105:  0.005847  0.006753  0.015438
                              106:  0.005847  0.006753  0.023156
                              107:  0.005847  0.006753  0.030874
                              108:  0.005847  0.006753  0.038593
                              109:  0.005847  0.006753  0.046311
                              110:  0.005847  0.006753  0.054030
                              111:  0.005847  0.006753  0.061748
                              112:  0.005847  0.006753  0.069466
                              113:  0.005847  0.010128  0.000001
                              114:  0.005847  0.010128  0.007719
                              115:  0.005847  0.010128  0.015438
                              116:  0.005847  0.010128  0.023156
                              117:  0.005848  0.010128  0.030875
                              118:  0.005848  0.010128  0.038593
                              119:  0.005848  0.010129  0.046311
                              120:  0.005848  0.010129  0.054030
                              121:  0.005848  0.010129  0.061748
                              122:  0.005848  0.010129  0.069467
                              123:  0.005848  0.013503  0.000001
                              124:  0.005848  0.013504  0.007720
                              125:  0.005848  0.013504  0.015438
                              126:  0.005848  0.013504  0.023156
                              127:  0.005848  0.013504  0.030875
                              128:  0.005848  0.013504  0.038593
                              129:  0.005849  0.013504  0.046312
                              130:  0.005849  0.013504  0.054030
                              131:  0.005849  0.013504  0.061748
                              132:  0.005849  0.013504  0.069467
                              133:  0.005849  0.016879  0.000001
                              134:  0.005849  0.016879  0.007720
                              135:  0.005849  0.016879  0.015438
                              136:  0.005849  0.016879  0.023157
                              137:  0.005849  0.016879  0.030875
                              138:  0.005849  0.016880  0.038593
                              139:  0.005849  0.016880  0.046312
                              140:  0.005849  0.016880  0.054030
                              141:  0.005850  0.016880  0.061749
                              142:  0.005850  0.016880  0.069467
                              143:  0.005850  0.020254  0.000002
                              144:  0.005850  0.020255  0.007720
                              145:  0.005850  0.020255  0.015438
                              146:  0.005850  0.020255  0.023157
                              147:  0.005850  0.020255  0.030875
                              148:  0.005850  0.020255  0.038594
                              149:  0.005850  0.020255  0.046312
                              150:  0.005850  0.020255  0.054030
                              151:  0.005850  0.020255  0.061749
                              152:  0.005850  0.020256  0.069467
                              153:  0.008768  0.005065  0.000001
                              154:  0.008768  0.005065  0.007719
                              155:  0.008768  0.005065  0.015438
                              156:  0.008769  0.005066  0.023156
                              157:  0.008769  0.005066  0.030875
                              158:  0.008769  0.005066  0.038593
                              159:  0.008769  0.008441  0.000001
                              160:  0.008769  0.008441  0.007720
                              161:  0.008769  0.008441  0.015438
                              162:  0.008769  0.008441  0.023156
                              163:  0.008769  0.008441  0.030875
                              164:  0.008770  0.008441  0.038593
                              165:  0.008770  0.008441  0.046311
                              166:  0.008770  0.008442  0.054030
                              167:  0.008770  0.008442  0.061748
                              168:  0.008770  0.008442  0.069467
                              169:  0.008770  0.011816  0.000001
                              170:  0.008770  0.011816  0.007720
                              171:  0.008770  0.011817  0.015438
                              172:  0.008770  0.011817  0.023157
                              173:  0.008770  0.011817  0.030875
                              174:  0.008770  0.011817  0.038593
                              175:  0.008770  0.011817  0.046312
                              176:  0.008771  0.011817  0.054030
                              177:  0.008771  0.011817  0.061748
                              178:  0.008771  0.011817  0.069467
                              179:  0.008771  0.015192  0.000002
                              180:  0.008771  0.015192  0.007720
                              181:  0.008771  0.015192  0.015438
                              182:  0.008771  0.015192  0.023157
                              183:  0.008771  0.015192  0.030875
                              184:  0.008771  0.015192  0.038593
 
Using Lennard-Jones dispersion corrections
Extra options:
                             Mulliken analysis
Force type                   original

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

***  Geometry step: 0, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31648306E+03    0.00000000E+00    0.44370665E+00
    2   -0.31653866E+03   -0.55595056E-01    0.29885720E+00
    3   -0.31658372E+03   -0.45063171E-01    0.43289715E-01
    4   -0.31658474E+03   -0.10189537E-02    0.12312235E-01
    5   -0.31658479E+03   -0.50137389E-04    0.55441202E-02
    6   -0.31658481E+03   -0.21169671E-04    0.17534687E-02
    7   -0.31658481E+03   -0.15221021E-05    0.70445581E-03
    8   -0.31658481E+03   -0.31795503E-06    0.13095076E-03
    9   -0.31658481E+03   -0.12857583E-07    0.59557443E-04
   10   -0.31658481E+03   -0.15995738E-08    0.71935100E-05
 
Total Energy:                     -296.5997149876 H        -8070.8889 eV
Total Mermin free energy:         -296.5997149876 H        -8070.8889  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.100030E-05 au    -0.294297E+08 Pa
Maximal force component:             0.613107E-03
Maximal Lattice force component:     0.171685E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 1, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658965E+03    0.00000000E+00    0.25682796E-02
    2   -0.31658966E+03   -0.32884837E-05    0.15227332E-02
    3   -0.31658966E+03   -0.10151246E-05    0.26280693E-03
    4   -0.31658966E+03   -0.43886473E-07    0.11350879E-03
    5   -0.31658966E+03   -0.86366185E-08    0.22427946E-04
    6   -0.31658966E+03   -0.50312110E-09    0.68722930E-05
 
Total Energy:                     -296.5996042258 H        -8070.8859 eV
Total Mermin free energy:         -296.5996042258 H        -8070.8859  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.458856E-06 au    -0.135000E+08 Pa
Maximal force component:             0.105854E-01
Maximal Lattice force component:     0.228958E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 2, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658557E+03    0.00000000E+00    0.21652264E-02
    2   -0.31658557E+03   -0.23346365E-05    0.12835543E-02
    3   -0.31658558E+03   -0.72161600E-06    0.22170966E-03
    4   -0.31658558E+03   -0.31143259E-07    0.96241203E-04
    5   -0.31658558E+03   -0.61087349E-08    0.18669200E-04
    6   -0.31658558E+03   -0.35754510E-09    0.56539091E-05
 
Total Energy:                     -296.5997189243 H        -8070.8890 eV
Total Mermin free energy:         -296.5997189243 H        -8070.8890  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.910724E-06 au    -0.267944E+08 Pa
Maximal force component:             0.120263E-02
Maximal Lattice force component:     0.180719E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 3, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658711E+03    0.00000000E+00    0.27255257E-03
    2   -0.31658711E+03   -0.30119736E-07    0.16183079E-03
    3   -0.31658711E+03   -0.91683887E-08    0.25858998E-04
    4   -0.31658711E+03   -0.45258730E-09    0.97843477E-05
 
Total Energy:                     -296.5997226690 H        -8070.8891 eV
Total Mermin free energy:         -296.5997226690 H        -8070.8891  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.881813E-06 au    -0.259438E+08 Pa
Maximal force component:             0.434415E-03
Maximal Lattice force component:     0.180847E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 4, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658958E+03    0.00000000E+00    0.44562620E-03
    2   -0.31658958E+03   -0.77707114E-07    0.26567067E-03
    3   -0.31658958E+03   -0.23217922E-07    0.45447593E-04
    4   -0.31658958E+03   -0.12512942E-08    0.15948779E-04
    5   -0.31658958E+03   -0.25141844E-09    0.34574225E-05
 
Total Energy:                     -296.5997206507 H        -8070.8890 eV
Total Mermin free energy:         -296.5997206507 H        -8070.8890  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.837130E-06 au    -0.246292E+08 Pa
Maximal force component:             0.183476E-02
Maximal Lattice force component:     0.180894E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 5, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658784E+03    0.00000000E+00    0.31287227E-03
    2   -0.31658784E+03   -0.39095653E-07    0.18590335E-03
    3   -0.31658784E+03   -0.11902273E-07    0.30021809E-04
    4   -0.31658784E+03   -0.58349769E-09    0.10754923E-04
    5   -0.31658784E+03   -0.11164047E-09    0.22389856E-05
 
Total Energy:                     -296.5997231138 H        -8070.8891 eV
Total Mermin free energy:         -296.5997231138 H        -8070.8891  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.868183E-06 au    -0.255428E+08 Pa
Maximal force component:             0.744324E-03
Maximal Lattice force component:     0.180865E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 6, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659005E+03    0.00000000E+00    0.11627316E-03
    2   -0.31659005E+03   -0.11636644E-07    0.66210796E-04
    3   -0.31659005E+03   -0.34461891E-08    0.16971101E-04
    4   -0.31659005E+03   -0.13562840E-09    0.75382229E-05
 
Total Energy:                     -296.5997295132 H        -8070.8893 eV
Total Mermin free energy:         -296.5997295132 H        -8070.8893  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.741346E-06 au    -0.218111E+08 Pa
Maximal force component:             0.566734E-03
Maximal Lattice force component:     0.179927E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 7, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659362E+03    0.00000000E+00    0.18752919E-03
    2   -0.31659362E+03   -0.29914418E-07    0.10749007E-03
    3   -0.31659362E+03   -0.86710656E-08    0.28441416E-04
    4   -0.31659362E+03   -0.37630343E-09    0.12963366E-04
    5   -0.31659362E+03   -0.99078079E-10    0.27372832E-05
 
Total Energy:                     -296.5997366881 H        -8070.8895 eV
Total Mermin free energy:         -296.5997366881 H        -8070.8895  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.535699E-06 au    -0.157608E+08 Pa
Maximal force component:             0.421693E-03
Maximal Lattice force component:     0.180063E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 8, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659939E+03    0.00000000E+00    0.30372350E-03
    2   -0.31659939E+03   -0.79755523E-07    0.17335012E-03
    3   -0.31659939E+03   -0.23683072E-07    0.43637954E-04
    4   -0.31659939E+03   -0.92251184E-09    0.20298908E-04
    5   -0.31659939E+03   -0.22157565E-09    0.44587636E-05
 
Total Energy:                     -296.5997399690 H        -8070.8896 eV
Total Mermin free energy:         -296.5997399690 H        -8070.8896  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.202910E-06 au    -0.596981E+07 Pa
Maximal force component:             0.423411E-03
Maximal Lattice force component:     0.195441E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 9, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659834E+03    0.00000000E+00    0.55436786E-04
    2   -0.31659834E+03   -0.25799523E-08    0.31843962E-04
    3   -0.31659834E+03   -0.76067863E-09    0.76244940E-05
 
Total Energy:                     -296.5997401384 H        -8070.8896 eV
Total Mermin free energy:         -296.5997401384 H        -8070.8896  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.262258E-06 au    -0.771590E+07 Pa
Maximal force component:             0.386818E-03
Maximal Lattice force component:     0.192705E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 10, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660056E+03    0.00000000E+00    0.60235949E-03
    2   -0.31660056E+03   -0.28784729E-06    0.35160637E-03
    3   -0.31660056E+03   -0.43774662E-07    0.85545802E-04
    4   -0.31660056E+03   -0.51807660E-08    0.23913809E-04
    5   -0.31660056E+03   -0.56434146E-09    0.65995982E-05
 
Total Energy:                     -296.5997469892 H        -8070.8898 eV
Total Mermin free energy:         -296.5997469892 H        -8070.8898  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.140851E-06 au    -0.414398E+07 Pa
Maximal force component:             0.178943E-02
Maximal Lattice force component:     0.232614E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 11, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659984E+03    0.00000000E+00    0.19686575E-03
    2   -0.31659984E+03   -0.31346190E-07    0.11477216E-03
    3   -0.31659984E+03   -0.46758259E-08    0.28934097E-04
    4   -0.31659984E+03   -0.56274985E-09    0.73124562E-05
 
Total Energy:                     -296.5997490880 H        -8070.8898 eV
Total Mermin free energy:         -296.5997490880 H        -8070.8898  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.181700E-06 au    -0.534580E+07 Pa
Maximal force component:             0.117819E-02
Maximal Lattice force component:     0.219516E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 12, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659900E+03    0.00000000E+00    0.26070080E-03
    2   -0.31659900E+03   -0.10776392E-06    0.17322021E-03
    3   -0.31659900E+03   -0.23416078E-07    0.56889754E-04
    4   -0.31659900E+03   -0.21609594E-08    0.28133518E-04
    5   -0.31659900E+03   -0.27876013E-09    0.88550661E-05
 
Total Energy:                     -296.5997495096 H        -8070.8898 eV
Total Mermin free energy:         -296.5997495096 H        -8070.8898  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.231421E-06 au    -0.680863E+07 Pa
Maximal force component:             0.251774E-02
Maximal Lattice force component:     0.189377E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 13, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659941E+03    0.00000000E+00    0.12505187E-03
    2   -0.31659941E+03   -0.25555494E-07    0.83382411E-04
    3   -0.31659941E+03   -0.55215992E-08    0.27616900E-04
    4   -0.31659941E+03   -0.51949200E-09    0.12741060E-04
    5   -0.31659941E+03   -0.61277206E-10    0.41097132E-05
 
Total Energy:                     -296.5997533791 H        -8070.8899 eV
Total Mermin free energy:         -296.5997533791 H        -8070.8899  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.205867E-06 au    -0.605681E+07 Pa
Maximal force component:             0.719315E-03
Maximal Lattice force component:     0.204170E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 14, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659808E+03    0.00000000E+00    0.14258184E-03
    2   -0.31659808E+03   -0.22262896E-07    0.77927495E-04
    3   -0.31659808E+03   -0.52186238E-08    0.23130946E-04
    4   -0.31659808E+03   -0.28131808E-09    0.98131924E-05
 
Total Energy:                     -296.5997597492 H        -8070.8901 eV
Total Mermin free energy:         -296.5997597492 H        -8070.8901  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.290808E-06 au    -0.855586E+07 Pa
Maximal force component:             0.509761E-03
Maximal Lattice force component:     0.197267E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 15, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659593E+03    0.00000000E+00    0.22650408E-03
    2   -0.31659593E+03   -0.57244790E-07    0.12398158E-03
    3   -0.31659593E+03   -0.12840360E-07    0.39915853E-04
    4   -0.31659593E+03   -0.76636297E-09    0.16543800E-04
    5   -0.31659593E+03   -0.26005864E-09    0.39169190E-05
 
Total Energy:                     -296.5997632801 H        -8070.8902 eV
Total Mermin free energy:         -296.5997632801 H        -8070.8902  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.427019E-06 au    -0.125633E+08 Pa
Maximal force component:             0.437274E-03
Maximal Lattice force component:     0.186231E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 16, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659609E+03    0.00000000E+00    0.17972482E-04
    2   -0.31659609E+03   -0.34975756E-09    0.99178815E-05
 
Total Energy:                     -296.5997633058 H        -8070.8902 eV
Total Mermin free energy:         -296.5997633058 H        -8070.8902  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.415574E-06 au    -0.122266E+08 Pa
Maximal force component:             0.406920E-03
Maximal Lattice force component:     0.187109E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 17, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659467E+03    0.00000000E+00    0.39836673E-03
    2   -0.31659467E+03   -0.13339877E-06    0.22862712E-03
    3   -0.31659467E+03   -0.42025135E-07    0.59603830E-04
    4   -0.31659467E+03   -0.17058710E-08    0.30081432E-04
    5   -0.31659467E+03   -0.43530690E-09    0.67444967E-05
 
Total Energy:                     -296.5997735060 H        -8070.8905 eV
Total Mermin free energy:         -296.5997735060 H        -8070.8905  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.331146E-06 au    -0.974266E+07 Pa
Maximal force component:             0.904963E-03
Maximal Lattice force component:     0.205091E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 18, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659235E+03    0.00000000E+00    0.63387259E-03
    2   -0.31659235E+03   -0.34214690E-06    0.36381479E-03
    3   -0.31659235E+03   -0.10794673E-06    0.94910585E-04
    4   -0.31659235E+03   -0.43931436E-08    0.48123441E-04
    5   -0.31659235E+03   -0.11255565E-08    0.10886250E-04
    6   -0.31659235E+03   -0.99134922E-10    0.25162705E-05
 
Total Energy:                     -296.5997580969 H        -8070.8901 eV
Total Mermin free energy:         -296.5997580969 H        -8070.8901  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.193410E-06 au    -0.569032E+07 Pa
Maximal force component:             0.247295E-02
Maximal Lattice force component:     0.234338E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 19, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659441E+03    0.00000000E+00    0.56436924E-03
    2   -0.31659441E+03   -0.27120444E-06    0.32409351E-03
    3   -0.31659441E+03   -0.85623697E-07    0.83765870E-04
    4   -0.31659441E+03   -0.35322500E-08    0.42527113E-04
    5   -0.31659441E+03   -0.87527496E-09    0.96480866E-05
 
Total Energy:                     -296.5997737412 H        -8070.8905 eV
Total Mermin free energy:         -296.5997737412 H        -8070.8905  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.315348E-06 au    -0.927785E+07 Pa
Maximal force component:             0.107198E-02
Maximal Lattice force component:     0.208330E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 20, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659506E+03    0.00000000E+00    0.29456888E-03
    2   -0.31659506E+03   -0.83187388E-07    0.18575733E-03
    3   -0.31659506E+03   -0.29828925E-07    0.42150506E-04
    4   -0.31659506E+03   -0.12090595E-08    0.21386607E-04
    5   -0.31659506E+03   -0.29336888E-09    0.86814857E-05
 
Total Energy:                     -296.5997792720 H        -8070.8906 eV
Total Mermin free energy:         -296.5997792720 H        -8070.8906  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.454077E-06 au    -0.133594E+08 Pa
Maximal force component:             0.227340E-02
Maximal Lattice force component:     0.210663E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 21, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659486E+03    0.00000000E+00    0.91019509E-04
    2   -0.31659486E+03   -0.78574089E-08    0.57387756E-04
    3   -0.31659486E+03   -0.28091449E-08    0.12993362E-04
    4   -0.31659486E+03   -0.11493739E-09    0.61753003E-05
 
Total Energy:                     -296.5997806955 H        -8070.8907 eV
Total Mermin free energy:         -296.5997806955 H        -8070.8907  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.409841E-06 au    -0.120579E+08 Pa
Maximal force component:             0.124441E-02
Maximal Lattice force component:     0.209983E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 22, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659488E+03    0.00000000E+00    0.22730418E-03
    2   -0.31659488E+03   -0.55009480E-07    0.13782415E-03
    3   -0.31659488E+03   -0.93809263E-08    0.38474012E-04
    4   -0.31659488E+03   -0.82098950E-09    0.13540847E-04
    5   -0.31659488E+03   -0.12806822E-09    0.36004743E-05
 
Total Energy:                     -296.5997911099 H        -8070.8910 eV
Total Mermin free energy:         -296.5997911099 H        -8070.8910  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.357937E-06 au    -0.105309E+08 Pa
Maximal force component:             0.714463E-03
Maximal Lattice force component:     0.198048E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 23, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659490E+03    0.00000000E+00    0.36561429E-03
    2   -0.31659490E+03   -0.14594673E-06    0.22109927E-03
    3   -0.31659490E+03   -0.24593362E-07    0.61804384E-04
    4   -0.31659490E+03   -0.21543087E-08    0.21583607E-04
    5   -0.31659490E+03   -0.33435299E-09    0.59037386E-05
 
Total Energy:                     -296.5997946521 H        -8070.8911 eV
Total Mermin free energy:         -296.5997946521 H        -8070.8911  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.274943E-06 au    -0.808911E+07 Pa
Maximal force component:             0.725479E-03
Maximal Lattice force component:     0.178712E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 24, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659490E+03    0.00000000E+00    0.10509728E-03
    2   -0.31659490E+03   -0.11780457E-07    0.63743073E-04
    3   -0.31659490E+03   -0.19683739E-08    0.17582851E-04
    4   -0.31659490E+03   -0.18246737E-09    0.56883262E-05
 
Total Energy:                     -296.5997953173 H        -8070.8911 eV
Total Mermin free energy:         -296.5997953173 H        -8070.8911  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.299073E-06 au    -0.879904E+07 Pa
Maximal force component:             0.429362E-03
Maximal Lattice force component:     0.184197E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 25, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659428E+03    0.00000000E+00    0.37319833E-03
    2   -0.31659428E+03   -0.27127385E-06    0.21841647E-03
    3   -0.31659428E+03   -0.61056369E-07    0.64671690E-04
    4   -0.31659428E+03   -0.47571120E-08    0.32772530E-04
    5   -0.31659428E+03   -0.45025672E-09    0.97144640E-05
 
Total Energy:                     -296.5998075040 H        -8070.8914 eV
Total Mermin free energy:         -296.5998075040 H        -8070.8914  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.581905E-06 au    -0.171202E+08 Pa
Maximal force component:             0.498044E-03
Maximal Lattice force component:     0.166272E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 26, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659434E+03    0.00000000E+00    0.34165803E-04
    2   -0.31659434E+03   -0.25069653E-08    0.20649523E-04
    3   -0.31659434E+03   -0.56604677E-09    0.55995876E-05
 
Total Energy:                     -296.5998076512 H        -8070.8914 eV
Total Mermin free energy:         -296.5998076512 H        -8070.8914  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.554114E-06 au    -0.163026E+08 Pa
Maximal force component:             0.454826E-03
Maximal Lattice force component:     0.166823E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 27, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659175E+03    0.00000000E+00    0.47625327E-03
    2   -0.31659175E+03   -0.16423053E-06    0.27147323E-03
    3   -0.31659175E+03   -0.52805660E-07    0.32567105E-04
    4   -0.31659175E+03   -0.18953301E-08    0.18334859E-04
    5   -0.31659175E+03   -0.28529712E-09    0.82438888E-05
 
Total Energy:                     -296.5998208306 H        -8070.8918 eV
Total Mermin free energy:         -296.5998208306 H        -8070.8918  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.725975E-06 au    -0.213589E+08 Pa
Maximal force component:             0.118438E-02
Maximal Lattice force component:     0.122677E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 28, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658754E+03    0.00000000E+00    0.76797268E-03
    2   -0.31658755E+03   -0.43259229E-06    0.43733174E-03
    3   -0.31658755E+03   -0.13767925E-06    0.55020437E-04
    4   -0.31658755E+03   -0.50119979E-08    0.31223090E-04
    5   -0.31658755E+03   -0.76278184E-09    0.14132771E-04
    6   -0.31658755E+03   -0.33821834E-10    0.31154379E-05
 
Total Energy:                     -296.5997994361 H        -8070.8912 eV
Total Mermin free energy:         -296.5997994361 H        -8070.8912  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.100634E-05 au    -0.296075E+08 Pa
Maximal force component:             0.341358E-02
Maximal Lattice force component:     0.912609E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 29, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659135E+03    0.00000000E+00    0.69478889E-03
    2   -0.31659135E+03   -0.35447516E-06    0.39557536E-03
    3   -0.31659135E+03   -0.11281600E-06    0.48266473E-04
    4   -0.31659135E+03   -0.41127919E-08    0.27149875E-04
    5   -0.31659135E+03   -0.61692162E-09    0.12172866E-04
    6   -0.31659135E+03   -0.25806912E-10    0.27688639E-05
 
Total Energy:                     -296.5998210676 H        -8070.8918 eV
Total Mermin free energy:         -296.5998210676 H        -8070.8918  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.752663E-06 au    -0.221441E+08 Pa
Maximal force component:             0.139689E-02
Maximal Lattice force component:     0.115911E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 30, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658846E+03    0.00000000E+00    0.45888466E-03
    2   -0.31658846E+03   -0.18426334E-06    0.27426121E-03
    3   -0.31658846E+03   -0.41377689E-07    0.66101208E-04
    4   -0.31658846E+03   -0.34368668E-08    0.24604110E-04
    5   -0.31658846E+03   -0.48487436E-09    0.77668858E-05
 
Total Energy:                     -296.5998200050 H        -8070.8917 eV
Total Mermin free energy:         -296.5998200050 H        -8070.8917  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.762651E-06 au    -0.224380E+08 Pa
Maximal force component:             0.266439E-02
Maximal Lattice force component:     0.869412E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 31, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658997E+03    0.00000000E+00    0.23868613E-03
    2   -0.31658997E+03   -0.49570417E-07    0.14272388E-03
    3   -0.31658997E+03   -0.11135285E-07    0.34116284E-04
    4   -0.31658997E+03   -0.93831432E-09    0.12363060E-04
    5   -0.31658997E+03   -0.12033752E-09    0.38517526E-05
 
Total Energy:                     -296.5998274080 H        -8070.8919 eV
Total Mermin free energy:         -296.5998274080 H        -8070.8919  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.755736E-06 au    -0.222345E+08 Pa
Maximal force component:             0.671658E-03
Maximal Lattice force component:     0.870704E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 32, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658938E+03    0.00000000E+00    0.35315794E-03
    2   -0.31658938E+03   -0.95376947E-07    0.20381791E-03
    3   -0.31658938E+03   -0.21573385E-07    0.42644954E-04
    4   -0.31658938E+03   -0.15444925E-08    0.15008806E-04
    5   -0.31658938E+03   -0.13568524E-09    0.28197771E-05
 
Total Energy:                     -296.5998344624 H        -8070.8921 eV
Total Mermin free energy:         -296.5998344624 H        -8070.8921  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.681509E-06 au    -0.200507E+08 Pa
Maximal force component:             0.271439E-03
Maximal Lattice force component:     0.866948E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 33, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658841E+03    0.00000000E+00    0.57043133E-03
    2   -0.31658842E+03   -0.24935844E-06    0.32894334E-03
    3   -0.31658842E+03   -0.56358431E-07    0.69158827E-04
    4   -0.31658842E+03   -0.40313921E-08    0.24172219E-04
    5   -0.31658842E+03   -0.35873882E-09    0.45222298E-05
 
Total Energy:                     -296.5998239412 H        -8070.8919 eV
Total Mermin free energy:         -296.5998239412 H        -8070.8919  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.561064E-06 au    -0.165071E+08 Pa
Maximal force component:             0.122588E-02
Maximal Lattice force component:     0.860849E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 34, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658927E+03    0.00000000E+00    0.50568874E-03
    2   -0.31658927E+03   -0.19608069E-06    0.29186047E-03
    3   -0.31658927E+03   -0.44384706E-07    0.60321699E-04
    4   -0.31658927E+03   -0.32026151E-08    0.21259912E-04
    5   -0.31658927E+03   -0.26841462E-09    0.40718971E-05
 
Total Energy:                     -296.5998346324 H        -8070.8921 eV
Total Mermin free energy:         -296.5998346324 H        -8070.8921  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.667979E-06 au    -0.196526E+08 Pa
Maximal force component:             0.282796E-03
Maximal Lattice force component:     0.866271E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 35, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658946E+03    0.00000000E+00    0.24763642E-03
    2   -0.31658946E+03   -0.38826045E-07    0.15118566E-03
    3   -0.31658946E+03   -0.10416670E-07    0.53473007E-04
    4   -0.31658946E+03   -0.95405994E-09    0.14370093E-04
    5   -0.31658946E+03   -0.25852387E-09    0.46152671E-05
 
Total Energy:                     -296.5998427354 H        -8070.8924 eV
Total Mermin free energy:         -296.5998427354 H        -8070.8924  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.644183E-06 au    -0.189525E+08 Pa
Maximal force component:             0.631262E-03
Maximal Lattice force component:     0.864812E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 36, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658976E+03    0.00000000E+00    0.39410214E-03
    2   -0.31658976E+03   -0.99870761E-07    0.24058262E-03
    3   -0.31658976E+03   -0.26522684E-07    0.85807870E-04
    4   -0.31658976E+03   -0.24856490E-08    0.22948384E-04
    5   -0.31658976E+03   -0.68206418E-09    0.73963973E-05
 
Total Energy:                     -296.5998341736 H        -8070.8921 eV
Total Mermin free energy:         -296.5998341736 H        -8070.8921  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.605964E-06 au    -0.178281E+08 Pa
Maximal force component:             0.166149E-02
Maximal Lattice force component:     0.862453E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 37, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658952E+03    0.00000000E+00    0.32793822E-03
    2   -0.31658952E+03   -0.67063581E-07    0.20061095E-03
    3   -0.31658952E+03   -0.18077458E-07    0.69388518E-04
    4   -0.31658952E+03   -0.16515855E-08    0.19155573E-04
    5   -0.31658952E+03   -0.44485660E-09    0.61949781E-05
 
Total Energy:                     -296.5998431708 H        -8070.8924 eV
Total Mermin free energy:         -296.5998431708 H        -8070.8924  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.637129E-06 au    -0.187450E+08 Pa
Maximal force component:             0.816827E-03
Maximal Lattice force component:     0.864386E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 38, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659219E+03    0.00000000E+00    0.48162908E-03
    2   -0.31659219E+03   -0.17080970E-06    0.28840377E-03
    3   -0.31659219E+03   -0.46117009E-07    0.59060950E-04
    4   -0.31659219E+03   -0.31662353E-08    0.35055298E-04
    5   -0.31659219E+03   -0.44985882E-09    0.93671426E-05
 
Total Energy:                     -296.5998396013 H        -8070.8923 eV
Total Mermin free energy:         -296.5998396013 H        -8070.8923  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.853714E-06 au    -0.251171E+08 Pa
Maximal force component:             0.293756E-02
Maximal Lattice force component:     0.859798E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 39, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659062E+03    0.00000000E+00    0.28515237E-03
    2   -0.31659062E+03   -0.58900241E-07    0.17091157E-03
    3   -0.31659062E+03   -0.15937076E-07    0.34898611E-04
    4   -0.31659062E+03   -0.11107204E-08    0.19772820E-04
    5   -0.31659062E+03   -0.14267698E-09    0.53332634E-05
 
Total Energy:                     -296.5998465932 H        -8070.8925 eV
Total Mermin free energy:         -296.5998465932 H        -8070.8925  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.724117E-06 au    -0.213043E+08 Pa
Maximal force component:             0.712895E-03
Maximal Lattice force component:     0.862529E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 40, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659171E+03    0.00000000E+00    0.33576897E-03
    2   -0.31659171E+03   -0.73128035E-07    0.19153333E-03
    3   -0.31659171E+03   -0.17172056E-07    0.47759873E-04
    4   -0.31659171E+03   -0.11309567E-08    0.24965842E-04
    5   -0.31659171E+03   -0.22208724E-09    0.69937308E-05
 
Total Energy:                     -296.5998500788 H        -8070.8926 eV
Total Mermin free energy:         -296.5998500788 H        -8070.8926  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.635235E-06 au    -0.186893E+08 Pa
Maximal force component:             0.294087E-03
Maximal Lattice force component:     0.861431E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 41, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659349E+03    0.00000000E+00    0.54201077E-03
    2   -0.31659349E+03   -0.19182716E-06    0.30921288E-03
    3   -0.31659349E+03   -0.45069669E-07    0.78668823E-04
    4   -0.31659349E+03   -0.29301077E-08    0.41140744E-04
    5   -0.31659349E+03   -0.61533001E-09    0.11397752E-04
    6   -0.31659349E+03   -0.74464879E-10    0.20713674E-05
 
Total Energy:                     -296.5998424608 H        -8070.8924 eV
Total Mermin free energy:         -296.5998424608 H        -8070.8924  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.490160E-06 au    -0.144210E+08 Pa
Maximal force component:             0.142766E-02
Maximal Lattice force component:     0.859687E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 42, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659178E+03    0.00000000E+00    0.52491385E-03
    2   -0.31659178E+03   -0.17875539E-06    0.29957816E-03
    3   -0.31659178E+03   -0.42072031E-07    0.74894688E-04
    4   -0.31659178E+03   -0.27641818E-08    0.39191391E-04
    5   -0.31659178E+03   -0.55297278E-09    0.11028103E-04
    6   -0.31659178E+03   -0.68155259E-10    0.19976582E-05
 
Total Energy:                     -296.5998500889 H        -8070.8926 eV
Total Mermin free energy:         -296.5998500889 H        -8070.8926  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.629818E-06 au    -0.185299E+08 Pa
Maximal force component:             0.324512E-03
Maximal Lattice force component:     0.861371E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 43, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659410E+03    0.00000000E+00    0.16777786E-03
    2   -0.31659410E+03   -0.20062373E-07    0.97522343E-04
    3   -0.31659410E+03   -0.67035444E-08    0.21357392E-04
    4   -0.31659410E+03   -0.33713832E-09    0.87362451E-05
 
Total Energy:                     -296.5998541986 H        -8070.8927 eV
Total Mermin free energy:         -296.5998541986 H        -8070.8927  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.492947E-06 au    -0.145030E+08 Pa
Maximal force component:             0.196461E-03
Maximal Lattice force component:     0.858955E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 44, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659786E+03    0.00000000E+00    0.27006979E-03
    2   -0.31659786E+03   -0.52001155E-07    0.15741538E-03
    3   -0.31659786E+03   -0.17076104E-07    0.36769610E-04
    4   -0.31659786E+03   -0.91853281E-09    0.14752298E-04
    5   -0.31659786E+03   -0.98452801E-10    0.46843150E-05
 
Total Energy:                     -296.5998520144 H        -8070.8926 eV
Total Mermin free energy:         -296.5998520144 H        -8070.8926  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.271520E-06 au    -0.798839E+07 Pa
Maximal force component:             0.483133E-03
Maximal Lattice force component:     0.855007E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 45, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659523E+03    0.00000000E+00    0.18778152E-03
    2   -0.31659523E+03   -0.25315614E-07    0.10929406E-03
    3   -0.31659523E+03   -0.84227736E-08    0.23808226E-04
    4   -0.31659523E+03   -0.43621640E-09    0.96669408E-05
 
Total Energy:                     -296.5998546900 H        -8070.8927 eV
Total Mermin free energy:         -296.5998546900 H        -8070.8927  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.426486E-06 au    -0.125477E+08 Pa
Maximal force component:             0.271920E-03
Maximal Lattice force component:     0.857752E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 46, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659638E+03    0.00000000E+00    0.61259024E-03
    2   -0.31659638E+03   -0.17998934E-06    0.37851793E-03
    3   -0.31659638E+03   -0.48735615E-07    0.72148512E-04
    4   -0.31659638E+03   -0.40548116E-08    0.24594518E-04
    5   -0.31659638E+03   -0.37761083E-09    0.10622009E-04
    6   -0.31659638E+03   -0.37459813E-10    0.18237542E-05
 
Total Energy:                     -296.5998502831 H        -8070.8926 eV
Total Mermin free energy:         -296.5998502831 H        -8070.8926  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.314719E-06 au    -0.925936E+07 Pa
Maximal force component:             0.204261E-02
Maximal Lattice force component:     0.852901E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 47, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659561E+03    0.00000000E+00    0.41099013E-03
    2   -0.31659561E+03   -0.81927908E-07    0.25362508E-03
    3   -0.31659561E+03   -0.22084237E-07    0.47591248E-04
    4   -0.31659561E+03   -0.18146693E-08    0.15958943E-04
    5   -0.31659561E+03   -0.16842705E-09    0.69480318E-05
 
Total Energy:                     -296.5998560831 H        -8070.8927 eV
Total Mermin free energy:         -296.5998560831 H        -8070.8927  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.389687E-06 au    -0.114650E+08 Pa
Maximal force component:             0.522237E-03
Maximal Lattice force component:     0.856159E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 48, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659569E+03    0.00000000E+00    0.20422713E-03
    2   -0.31659569E+03   -0.24738938E-07    0.12521639E-03
    3   -0.31659569E+03   -0.63733978E-08    0.23351911E-04
    4   -0.31659569E+03   -0.51716142E-09    0.74529470E-05
 
Total Energy:                     -296.5998575904 H        -8070.8928 eV
Total Mermin free energy:         -296.5998575904 H        -8070.8928  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.388333E-06 au    -0.114251E+08 Pa
Maximal force component:             0.176979E-03
Maximal Lattice force component:     0.854669E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 49, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659581E+03    0.00000000E+00    0.33403478E-03
    2   -0.31659581E+03   -0.64524613E-07    0.20522521E-03
    3   -0.31659581E+03   -0.16313606E-07    0.38767303E-04
    4   -0.31659581E+03   -0.13844783E-08    0.14004942E-04
    5   -0.31659581E+03   -0.11056045E-09    0.50205079E-05
 
Total Energy:                     -296.5998551229 H        -8070.8927 eV
Total Mermin free energy:         -296.5998551229 H        -8070.8927  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.386302E-06 au    -0.113654E+08 Pa
Maximal force component:             0.101006E-02
Maximal Lattice force component:     0.852315E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 50, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659570E+03    0.00000000E+00    0.29947046E-03
    2   -0.31659570E+03   -0.53137910E-07    0.18337358E-03
    3   -0.31659570E+03   -0.13627698E-07    0.34342235E-04
    4   -0.31659570E+03   -0.11064571E-08    0.11089761E-04
    5   -0.31659570E+03   -0.87084118E-10    0.42920176E-05
 
Total Energy:                     -296.5998576168 H        -8070.8928 eV
Total Mermin free energy:         -296.5998576168 H        -8070.8928  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.388080E-06 au    -0.114177E+08 Pa
Maximal force component:             0.215750E-03
Maximal Lattice force component:     0.854468E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 51, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659505E+03    0.00000000E+00    0.93513362E-04
    2   -0.31659505E+03   -0.15621879E-07    0.50554542E-04
    3   -0.31659505E+03   -0.24573978E-08    0.26889352E-04
    4   -0.31659505E+03   -0.26909674E-09    0.85742110E-05
 
Total Energy:                     -296.5998596160 H        -8070.8928 eV
Total Mermin free energy:         -296.5998596160 H        -8070.8928  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.431806E-06 au    -0.127042E+08 Pa
Maximal force component:             0.154400E-03
Maximal Lattice force component:     0.853789E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 52, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659399E+03    0.00000000E+00    0.14534732E-03
    2   -0.31659399E+03   -0.39847919E-07    0.82375999E-04
    3   -0.31659399E+03   -0.59289960E-08    0.46684516E-04
    4   -0.31659399E+03   -0.71247541E-09    0.13740152E-04
    5   -0.31659399E+03   -0.11783641E-09    0.30065778E-05
 
Total Energy:                     -296.5998593912 H        -8070.8928 eV
Total Mermin free energy:         -296.5998593912 H        -8070.8928  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.500894E-06 au    -0.147368E+08 Pa
Maximal force component:             0.326681E-03
Maximal Lattice force component:     0.852683E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 53, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659457E+03    0.00000000E+00    0.82670921E-04
    2   -0.31659457E+03   -0.12179726E-07    0.44879109E-04
    3   -0.31659457E+03   -0.19140884E-08    0.23276110E-04
    4   -0.31659457E+03   -0.22032509E-09    0.74248142E-05
 
Total Energy:                     -296.5998600440 H        -8070.8928 eV
Total Mermin free energy:         -296.5998600440 H        -8070.8928  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.461572E-06 au    -0.135799E+08 Pa
Maximal force component:             0.182929E-03
Maximal Lattice force component:     0.853291E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 54, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659286E+03    0.00000000E+00    0.16473772E-03
    2   -0.31659286E+03   -0.10358576E-07    0.10178157E-03
    3   -0.31659286E+03   -0.29216380E-08    0.22026368E-04
    4   -0.31659286E+03   -0.42183501E-09    0.85585002E-05
 
Total Energy:                     -296.5998620589 H        -8070.8929 eV
Total Mermin free energy:         -296.5998620589 H        -8070.8929  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.535926E-06 au    -0.157675E+08 Pa
Maximal force component:             0.531606E-03
Maximal Lattice force component:     0.851614E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 55, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659302E+03    0.00000000E+00    0.22122414E-04
    2   -0.31659302E+03   -0.16069635E-09    0.13370214E-04
    3   -0.31659302E+03   -0.66904704E-10    0.18350556E-05
 
Total Energy:                     -296.5998620826 H        -8070.8929 eV
Total Mermin free energy:         -296.5998620826 H        -8070.8929  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.528761E-06 au    -0.155567E+08 Pa
Maximal force component:             0.462224E-03
Maximal Lattice force component:     0.851785E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 56, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659205E+03    0.00000000E+00    0.17990622E-03
    2   -0.31659205E+03   -0.32328444E-07    0.11082516E-03
    3   -0.31659205E+03   -0.94245820E-08    0.23333269E-04
    4   -0.31659205E+03   -0.57798388E-09    0.12168762E-04
    5   -0.31659205E+03   -0.95496944E-10    0.29721977E-05
 
Total Energy:                     -296.5998622029 H        -8070.8929 eV
Total Mermin free energy:         -296.5998622029 H        -8070.8929  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.662501E-06 au    -0.194915E+08 Pa
Maximal force component:             0.107588E-02
Maximal Lattice force component:     0.848583E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 57, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659252E+03    0.00000000E+00    0.87552926E-04
    2   -0.31659252E+03   -0.75250455E-08    0.53993536E-04
    3   -0.31659252E+03   -0.22069457E-08    0.11220924E-04
    4   -0.31659252E+03   -0.13767476E-09    0.56836405E-05
 
Total Energy:                     -296.5998630964 H        -8070.8929 eV
Total Mermin free energy:         -296.5998630964 H        -8070.8929  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.597627E-06 au    -0.175828E+08 Pa
Maximal force component:             0.338753E-03
Maximal Lattice force component:     0.850120E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 58, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659204E+03    0.00000000E+00    0.78587584E-04
    2   -0.31659204E+03   -0.13135889E-07    0.41537272E-04
    3   -0.31659204E+03   -0.26400357E-08    0.14787918E-04
    4   -0.31659204E+03   -0.15859314E-09    0.65844640E-05
 
Total Energy:                     -296.5998646130 H        -8070.8930 eV
Total Mermin free energy:         -296.5998646130 H        -8070.8930  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.605397E-06 au    -0.178114E+08 Pa
Maximal force component:             0.208580E-03
Maximal Lattice force component:     0.848540E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 59, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659126E+03    0.00000000E+00    0.12355147E-03
    2   -0.31659126E+03   -0.34235200E-07    0.71262966E-04
    3   -0.31659126E+03   -0.65279551E-08    0.23703034E-04
    4   -0.31659126E+03   -0.43269210E-09    0.99277341E-05
 
Total Energy:                     -296.5998652910 H        -8070.8930 eV
Total Mermin free energy:         -296.5998652910 H        -8070.8930  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.618293E-06 au    -0.181908E+08 Pa
Maximal force component:             0.194301E-03
Maximal Lattice force component:     0.845939E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 60, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659141E+03    0.00000000E+00    0.28039197E-04
    2   -0.31659141E+03   -0.14380817E-08    0.14870985E-04
    3   -0.31659141E+03   -0.33514880E-09    0.31735393E-05
 
Total Energy:                     -296.5998653311 H        -8070.8930 eV
Total Mermin free energy:         -296.5998653311 H        -8070.8930  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.614991E-06 au    -0.180936E+08 Pa
Maximal force component:             0.188562E-03
Maximal Lattice force component:     0.846431E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 61, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659093E+03    0.00000000E+00    0.10544054E-03
    2   -0.31659093E+03   -0.19240986E-07    0.57832670E-04
    3   -0.31659093E+03   -0.41666226E-08    0.16201618E-04
    4   -0.31659093E+03   -0.21526603E-09    0.44502110E-05
 
Total Energy:                     -296.5998683401 H        -8070.8931 eV
Total Mermin free energy:         -296.5998683401 H        -8070.8931  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.658340E-06 au    -0.193690E+08 Pa
Maximal force component:             0.276027E-03
Maximal Lattice force component:     0.843575E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 62, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659016E+03    0.00000000E+00    0.16720726E-03
    2   -0.31659016E+03   -0.48892787E-07    0.91638905E-04
    3   -0.31659016E+03   -0.10375402E-07    0.26235661E-04
    4   -0.31659016E+03   -0.55092642E-09    0.76967616E-05
 
Total Energy:                     -296.5998683941 H        -8070.8931 eV
Total Mermin free energy:         -296.5998683941 H        -8070.8931  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.727669E-06 au    -0.214088E+08 Pa
Maximal force component:             0.818445E-03
Maximal Lattice force component:     0.838949E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 63, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659054E+03    0.00000000E+00    0.84032467E-04
    2   -0.31659054E+03   -0.12617761E-07    0.45625862E-04
    3   -0.31659054E+03   -0.28419436E-08    0.11681233E-04
    4   -0.31659054E+03   -0.12602186E-09    0.31633373E-05
 
Total Energy:                     -296.5998691114 H        -8070.8931 eV
Total Mermin free energy:         -296.5998691114 H        -8070.8931  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.693691E-06 au    -0.204091E+08 Pa
Maximal force component:             0.551405E-03
Maximal Lattice force component:     0.841198E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 64, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658975E+03    0.00000000E+00    0.16436396E-03
    2   -0.31658975E+03   -0.23116172E-07    0.11811701E-03
    3   -0.31658975E+03   -0.92796881E-08    0.34196070E-04
    4   -0.31658975E+03   -0.76363449E-09    0.10487370E-04
    5   -0.31658975E+03   -0.10004442E-09    0.31310759E-05
 
Total Energy:                     -296.5998690682 H        -8070.8931 eV
Total Mermin free energy:         -296.5998690682 H        -8070.8931  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.713475E-06 au    -0.209912E+08 Pa
Maximal force component:             0.158666E-02
Maximal Lattice force component:     0.835145E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 65, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659015E+03    0.00000000E+00    0.82255919E-04
    2   -0.31659015E+03   -0.57542024E-08    0.59280176E-04
    3   -0.31659015E+03   -0.23560460E-08    0.16305667E-04
    4   -0.31659015E+03   -0.17990942E-09    0.52137255E-05
 
Total Energy:                     -296.5998709595 H        -8070.8931 eV
Total Mermin free energy:         -296.5998709595 H        -8070.8931  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.702849E-06 au    -0.206785E+08 Pa
Maximal force component:             0.529449E-03
Maximal Lattice force component:     0.838185E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 66, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659000E+03    0.00000000E+00    0.76760743E-04
    2   -0.31659000E+03   -0.35968810E-08    0.55572412E-04
    3   -0.31659000E+03   -0.91574748E-09    0.14346938E-04
    4   -0.31659000E+03   -0.35333869E-09    0.41129996E-05
 
Total Energy:                     -296.5998732503 H        -8070.8932 eV
Total Mermin free energy:         -296.5998732503 H        -8070.8932  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.730019E-06 au    -0.214779E+08 Pa
Maximal force component:             0.154061E-03
Maximal Lattice force component:     0.834512E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 67, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658976E+03    0.00000000E+00    0.12320740E-03
    2   -0.31658976E+03   -0.93991162E-08    0.91724007E-04
    3   -0.31658976E+03   -0.22400855E-08    0.22640488E-04
    4   -0.31658976E+03   -0.10336407E-08    0.73902600E-05
 
Total Energy:                     -296.5998713360 H        -8070.8931 eV
Total Mermin free energy:         -296.5998713360 H        -8070.8931  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.773562E-06 au    -0.227590E+08 Pa
Maximal force component:             0.787262E-03
Maximal Lattice force component:     0.828554E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 68, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658995E+03    0.00000000E+00    0.10491884E-03
    2   -0.31658995E+03   -0.62564141E-08    0.72163966E-04
    3   -0.31658995E+03   -0.17911361E-08    0.19468050E-04
    4   -0.31658995E+03   -0.57036686E-09    0.52174963E-05
 
Total Energy:                     -296.5998734253 H        -8070.8932 eV
Total Mermin free energy:         -296.5998734253 H        -8070.8932  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.738471E-06 au    -0.217266E+08 Pa
Maximal force component:             0.193332E-03
Maximal Lattice force component:     0.833172E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 69, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658995E+03    0.00000000E+00    0.13113613E-03
    2   -0.31658995E+03   -0.36775020E-07    0.77630534E-04
    3   -0.31658995E+03   -0.56470526E-08    0.27138008E-04
    4   -0.31658995E+03   -0.50908966E-09    0.69576074E-05
 
Total Energy:                     -296.5998762985 H        -8070.8933 eV
Total Mermin free energy:         -296.5998762985 H        -8070.8933  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.736477E-06 au    -0.216679E+08 Pa
Maximal force component:             0.165095E-03
Maximal Lattice force component:     0.829112E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 70, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658995E+03    0.00000000E+00    0.21680673E-03
    2   -0.31658995E+03   -0.98160854E-07    0.12851772E-03
    3   -0.31658995E+03   -0.14319596E-07    0.44143964E-04
    4   -0.31658995E+03   -0.13840804E-08    0.11122599E-04
    5   -0.31658995E+03   -0.20457946E-09    0.33851163E-05
 
Total Energy:                     -296.5998728704 H        -8070.8932 eV
Total Mermin free energy:         -296.5998728704 H        -8070.8932  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.733406E-06 au    -0.215775E+08 Pa
Maximal force component:             0.526538E-03
Maximal Lattice force component:     0.822674E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 71, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658995E+03    0.00000000E+00    0.18508210E-03
    2   -0.31658995E+03   -0.70274893E-07    0.10977990E-03
    3   -0.31658995E+03   -0.10717599E-07    0.37831495E-04
    4   -0.31658995E+03   -0.97026032E-09    0.93335664E-05
 
Total Energy:                     -296.5998764209 H        -8070.8933 eV
Total Mermin free energy:         -296.5998764209 H        -8070.8933  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.737514E-06 au    -0.216984E+08 Pa
Maximal force component:             0.219291E-03
Maximal Lattice force component:     0.828213E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 72, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659134E+03    0.00000000E+00    0.18134496E-03
    2   -0.31659134E+03   -0.15215903E-06    0.12762579E-03
    3   -0.31659134E+03   -0.12966609E-07    0.76323854E-04
    4   -0.31659134E+03   -0.12544206E-08    0.15016109E-04
    5   -0.31659134E+03   -0.29723424E-09    0.44009102E-05
 
Total Energy:                     -296.5998762907 H        -8070.8933 eV
Total Mermin free energy:         -296.5998762907 H        -8070.8933  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.561640E-06 au    -0.165240E+08 Pa
Maximal force component:             0.157124E-02
Maximal Lattice force component:     0.820110E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 73, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659064E+03    0.00000000E+00    0.92383534E-04
    2   -0.31659064E+03   -0.40299653E-07    0.63258799E-04
    3   -0.31659064E+03   -0.33875835E-08    0.37719983E-04
    4   -0.31659064E+03   -0.34100367E-09    0.77405055E-05
 
Total Energy:                     -296.5998778213 H        -8070.8933 eV
Total Mermin free energy:         -296.5998778213 H        -8070.8933  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.650604E-06 au    -0.191414E+08 Pa
Maximal force component:             0.708709E-03
Maximal Lattice force component:     0.824244E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 74, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659171E+03    0.00000000E+00    0.96340889E-04
    2   -0.31659171E+03   -0.30285321E-07    0.57163159E-04
    3   -0.31659171E+03   -0.31408831E-08    0.29422137E-04
    4   -0.31659171E+03   -0.33287506E-09    0.68819173E-05
 
Total Energy:                     -296.5998793685 H        -8070.8934 eV
Total Mermin free energy:         -296.5998793685 H        -8070.8934  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.574207E-06 au    -0.168937E+08 Pa
Maximal force component:             0.161915E-03
Maximal Lattice force component:     0.819653E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 75, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659343E+03    0.00000000E+00    0.14725719E-03
    2   -0.31659344E+03   -0.78871949E-07    0.10573134E-03
    3   -0.31659344E+03   -0.76980768E-08    0.53846071E-04
    4   -0.31659344E+03   -0.91091579E-09    0.11027982E-04
    5   -0.31659344E+03   -0.16370905E-09    0.40206362E-05
 
Total Energy:                     -296.5998767567 H        -8070.8933 eV
Total Mermin free energy:         -296.5998767567 H        -8070.8933  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.450343E-06 au    -0.132495E+08 Pa
Maximal force component:             0.110221E-02
Maximal Lattice force component:     0.812236E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 76, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659186E+03    0.00000000E+00    0.13842690E-03
    2   -0.31659186E+03   -0.66435518E-07    0.91195674E-04
    3   -0.31659186E+03   -0.68183681E-08    0.46460822E-04
    4   -0.31659186E+03   -0.77011464E-09    0.10014152E-04
    5   -0.31659186E+03   -0.12431656E-09    0.36283422E-05
 
Total Energy:                     -296.5998793925 H        -8070.8934 eV
Total Mermin free energy:         -296.5998793925 H        -8070.8934  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.563219E-06 au    -0.165705E+08 Pa
Maximal force component:             0.181225E-03
Maximal Lattice force component:     0.819001E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 77, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659366E+03    0.00000000E+00    0.99124341E-04
    2   -0.31659366E+03   -0.26335840E-07    0.52472434E-04
    3   -0.31659366E+03   -0.34585241E-08    0.18078891E-04
    4   -0.31659366E+03   -0.28546765E-09    0.10624486E-04
    5   -0.31659366E+03   -0.34788172E-10    0.20062574E-05
 
Total Energy:                     -296.5998813669 H        -8070.8934 eV
Total Mermin free energy:         -296.5998813669 H        -8070.8934  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.475997E-06 au    -0.140043E+08 Pa
Maximal force component:             0.130437E-03
Maximal Lattice force component:     0.815469E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 78, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659657E+03    0.00000000E+00    0.16115787E-03
    2   -0.31659657E+03   -0.69077885E-07    0.85265213E-04
    3   -0.31659657E+03   -0.91439460E-08    0.29684510E-04
    4   -0.31659657E+03   -0.73492856E-09    0.17362987E-04
    5   -0.31659657E+03   -0.92825303E-10    0.31893062E-05
 
Total Energy:                     -296.5998800871 H        -8070.8934 eV
Total Mermin free energy:         -296.5998800871 H        -8070.8934  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.334982E-06 au    -0.985552E+07 Pa
Maximal force component:             0.480845E-03
Maximal Lattice force component:     0.809764E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 79, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659444E+03    0.00000000E+00    0.11858095E-03
    2   -0.31659444E+03   -0.36903771E-07    0.63014766E-04
    3   -0.31659444E+03   -0.48817128E-08    0.20632699E-04
    4   -0.31659444E+03   -0.40859049E-09    0.12218676E-04
    5   -0.31659444E+03   -0.46043169E-10    0.24156928E-05
 
Total Energy:                     -296.5998815663 H        -8070.8934 eV
Total Mermin free energy:         -296.5998815663 H        -8070.8934  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.438126E-06 au    -0.128901E+08 Pa
Maximal force component:             0.206794E-03
Maximal Lattice force component:     0.813946E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 80, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659619E+03    0.00000000E+00    0.18983775E-03
    2   -0.31659619E+03   -0.13671109E-06    0.12455200E-03
    3   -0.31659619E+03   -0.90907406E-08    0.68620478E-04
    4   -0.31659619E+03   -0.10725216E-08    0.14735180E-04
    5   -0.31659619E+03   -0.14114221E-09    0.33358552E-05
 
Total Energy:                     -296.5998812781 H        -8070.8934 eV
Total Mermin free energy:         -296.5998812781 H        -8070.8934  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.380417E-06 au    -0.111923E+08 Pa
Maximal force component:             0.682002E-03
Maximal Lattice force component:     0.808810E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 81, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659526E+03    0.00000000E+00    0.10030765E-03
    2   -0.31659526E+03   -0.38683766E-07    0.65324519E-04
    3   -0.31659526E+03   -0.25811460E-08    0.35697841E-04
    4   -0.31659526E+03   -0.31218406E-09    0.77119171E-05
 
Total Energy:                     -296.5998825397 H        -8070.8934 eV
Total Mermin free energy:         -296.5998825397 H        -8070.8934  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.411514E-06 au    -0.121072E+08 Pa
Maximal force component:             0.268728E-03
Maximal Lattice force component:     0.811535E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 82, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659563E+03    0.00000000E+00    0.10273141E-03
    2   -0.31659563E+03   -0.25210170E-07    0.61140505E-04
    3   -0.31659563E+03   -0.39181032E-08    0.27516687E-04
    4   -0.31659563E+03   -0.43303316E-09    0.82197235E-05
 
Total Energy:                     -296.5998822699 H        -8070.8934 eV
Total Mermin free energy:         -296.5998822699 H        -8070.8934  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.431042E-06 au    -0.126817E+08 Pa
Maximal force component:             0.566451E-03
Maximal Lattice force component:     0.808866E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 83, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659542E+03    0.00000000E+00    0.59031879E-04
    2   -0.31659542E+03   -0.82636120E-08    0.34956341E-04
    3   -0.31659542E+03   -0.14126726E-08    0.13891760E-04
    4   -0.31659542E+03   -0.13693580E-09    0.50057085E-05
 
Total Energy:                     -296.5998829484 H        -8070.8935 eV
Total Mermin free energy:         -296.5998829484 H        -8070.8935  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.420028E-06 au    -0.123577E+08 Pa
Maximal force component:             0.159005E-03
Maximal Lattice force component:     0.810359E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 84, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659517E+03    0.00000000E+00    0.34003965E-04
    2   -0.31659517E+03   -0.92256869E-09    0.20120075E-04
    3   -0.31659517E+03   -0.27188207E-09    0.65855002E-05
 
Total Energy:                     -296.5998836200 H        -8070.8935 eV
Total Mermin free energy:         -296.5998836200 H        -8070.8935  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.431218E-06 au    -0.126869E+08 Pa
Maximal force component:             0.134748E-03
Maximal Lattice force component:     0.809118E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 85, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659476E+03    0.00000000E+00    0.57567292E-04
    2   -0.31659476E+03   -0.20666562E-08    0.34422022E-04
    3   -0.31659476E+03   -0.66899020E-09    0.11153446E-04
    4   -0.31659476E+03   -0.48885340E-10    0.41770250E-05
 
Total Energy:                     -296.5998842964 H        -8070.8935 eV
Total Mermin free energy:         -296.5998842964 H        -8070.8935  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.448316E-06 au    -0.131899E+08 Pa
Maximal force component:             0.110386E-03
Maximal Lattice force component:     0.807113E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 86, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659408E+03    0.00000000E+00    0.89327922E-04
    2   -0.31659408E+03   -0.58809064E-08    0.52846691E-04
    3   -0.31659408E+03   -0.16486297E-08    0.17732205E-04
    4   -0.31659408E+03   -0.12977353E-09    0.61540092E-05
 
Total Energy:                     -296.5998843168 H        -8070.8935 eV
Total Mermin free energy:         -296.5998843168 H        -8070.8935  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.476872E-06 au    -0.140300E+08 Pa
Maximal force component:             0.250510E-03
Maximal Lattice force component:     0.803857E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 87, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659441E+03    0.00000000E+00    0.44116743E-04
    2   -0.31659441E+03   -0.14734951E-08    0.25738009E-04
    3   -0.31659441E+03   -0.44650506E-09    0.67642949E-05
 
Total Energy:                     -296.5998844727 H        -8070.8935 eV
Total Mermin free energy:         -296.5998844727 H        -8070.8935  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.462474E-06 au    -0.136065E+08 Pa
Maximal force component:             0.182715E-03
Maximal Lattice force component:     0.805438E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 88, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659307E+03    0.00000000E+00    0.18903352E-03
    2   -0.31659307E+03   -0.17981392E-07    0.12792696E-03
    3   -0.31659307E+03   -0.57023612E-08    0.20858378E-04
    4   -0.31659307E+03   -0.49766413E-09    0.78589215E-05
 
Total Energy:                     -296.5998855245 H        -8070.8935 eV
Total Mermin free energy:         -296.5998855245 H        -8070.8935  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.524443E-06 au    -0.154296E+08 Pa
Maximal force component:             0.407047E-03
Maximal Lattice force component:     0.800116E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 89, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659336E+03    0.00000000E+00    0.36191291E-04
    2   -0.31659336E+03   -0.10221015E-08    0.23391441E-04
    3   -0.31659336E+03   -0.36015990E-09    0.37338893E-05
 
Total Energy:                     -296.5998856122 H        -8070.8935 eV
Total Mermin free energy:         -296.5998856122 H        -8070.8935  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.511020E-06 au    -0.150347E+08 Pa
Maximal force component:             0.307806E-03
Maximal Lattice force component:     0.801279E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 90, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659233E+03    0.00000000E+00    0.15166378E-03
    2   -0.31659233E+03   -0.14007810E-07    0.98280255E-04
    3   -0.31659233E+03   -0.52841642E-08    0.21217305E-04
    4   -0.31659233E+03   -0.20497737E-09    0.81976622E-05
 
Total Energy:                     -296.5998847996 H        -8070.8935 eV
Total Mermin free energy:         -296.5998847996 H        -8070.8935  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.514558E-06 au    -0.151388E+08 Pa
Maximal force component:             0.136303E-02
Maximal Lattice force component:     0.798067E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 91, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659299E+03    0.00000000E+00    0.92513191E-04
    2   -0.31659299E+03   -0.58520300E-08    0.59737581E-04
    3   -0.31659299E+03   -0.22870381E-08    0.13027078E-04
    4   -0.31659299E+03   -0.74692252E-10    0.43769800E-05
 
Total Energy:                     -296.5998860129 H        -8070.8935 eV
Total Mermin free energy:         -296.5998860129 H        -8070.8935  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.511654E-06 au    -0.150534E+08 Pa
Maximal force component:             0.328061E-03
Maximal Lattice force component:     0.800125E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 92, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659279E+03    0.00000000E+00    0.82781689E-04
    2   -0.31659279E+03   -0.41231942E-08    0.48614535E-04
    3   -0.31659279E+03   -0.15399451E-08    0.10963698E-04
    4   -0.31659279E+03   -0.46554760E-10    0.36832206E-05
 
Total Energy:                     -296.5998865541 H        -8070.8936 eV
Total Mermin free energy:         -296.5998865541 H        -8070.8936  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.531048E-06 au    -0.156240E+08 Pa
Maximal force component:             0.134037E-03
Maximal Lattice force component:     0.798805E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 93, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659248E+03    0.00000000E+00    0.13274266E-03
    2   -0.31659248E+03   -0.10661267E-07    0.77956311E-04
    3   -0.31659248E+03   -0.38753001E-08    0.19330440E-04
    4   -0.31659248E+03   -0.13000090E-09    0.68481806E-05
 
Total Energy:                     -296.5998864568 H        -8070.8936 eV
Total Mermin free energy:         -296.5998864568 H        -8070.8936  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.562114E-06 au    -0.165380E+08 Pa
Maximal force component:             0.204695E-03
Maximal Lattice force component:     0.796690E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 94, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659266E+03    0.00000000E+00    0.76674739E-04
    2   -0.31659266E+03   -0.36548613E-08    0.44875954E-04
    3   -0.31659266E+03   -0.13942554E-08    0.81800343E-05
 
Total Energy:                     -296.5998866597 H        -8070.8936 eV
Total Mermin free energy:         -296.5998866597 H        -8070.8936  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.544639E-06 au    -0.160238E+08 Pa
Maximal force component:             0.714355E-04
Maximal Lattice force component:     0.797925E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 95, Lattice step: 0

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659266E+03    0.00000000E+00    0.81800343E-05
 
Total Energy:                     -296.5998866597 H        -8070.8936 eV
Total Mermin free energy:         -296.5998866597 H        -8070.8936  eV
Volume:                              0.364838E+05 au^3   0.540634E+04 A^3
Pressure:                           -0.544639E-06 au    -0.160238E+08 Pa
Maximal force component:             0.714355E-04
Maximal Lattice force component:     0.797925E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 96, Lattice step: 1

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659779E+03    0.00000000E+00    0.51772999E-04
    2   -0.31659779E+03   -0.26368525E-08    0.35136057E-04
    3   -0.31659779E+03   -0.83338136E-09    0.65086696E-05
 
Total Energy:                     -296.5998902556 H        -8070.8937 eV
Total Mermin free energy:         -296.5998902556 H        -8070.8937  eV
Volume:                              0.364694E+05 au^3   0.540422E+04 A^3
Pressure:                           -0.120335E-06 au    -0.354037E+07 Pa
Maximal force component:             0.186252E-03
Maximal Lattice force component:     0.496371E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 97, Lattice step: 1

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659571E+03    0.00000000E+00    0.31461452E-03
    2   -0.31659571E+03   -0.74470563E-07    0.18997104E-03
    3   -0.31659571E+03   -0.29041814E-07    0.27267560E-04
    4   -0.31659571E+03   -0.14301236E-08    0.18367047E-04
    5   -0.31659571E+03   -0.14796342E-09    0.45296250E-05
 
Total Energy:                     -296.5998685967 H        -8070.8931 eV
Total Mermin free energy:         -296.5998685967 H        -8070.8931  eV
Volume:                              0.364694E+05 au^3   0.540422E+04 A^3
Pressure:                           -0.948922E-06 au    -0.279182E+08 Pa
Maximal force component:             0.323234E-02
Maximal Lattice force component:     0.105681E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 98, Lattice step: 1

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659758E+03    0.00000000E+00    0.27858968E-03
    2   -0.31659758E+03   -0.61615992E-07    0.16768741E-03
    3   -0.31659758E+03   -0.23365146E-07    0.25041018E-04
    4   -0.31659758E+03   -0.11924044E-08    0.15898810E-04
    5   -0.31659758E+03   -0.11522161E-09    0.37518258E-05
 
Total Energy:                     -296.5998905443 H        -8070.8937 eV
Total Mermin free energy:         -296.5998905443 H        -8070.8937  eV
Volume:                              0.364694E+05 au^3   0.540422E+04 A^3
Pressure:                           -0.202154E-06 au    -0.594757E+07 Pa
Maximal force component:             0.168312E-03
Maximal Lattice force component:     0.496651E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 99, Lattice step: 1

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659700E+03    0.00000000E+00    0.17892940E-04
    2   -0.31659700E+03   -0.96230224E-09    0.10991912E-04
    3   -0.31659700E+03   -0.28364866E-09    0.40913961E-05
 
Total Energy:                     -296.5998908094 H        -8070.8937 eV
Total Mermin free energy:         -296.5998908094 H        -8070.8937  eV
Volume:                              0.364694E+05 au^3   0.540422E+04 A^3
Pressure:                           -0.240620E-06 au    -0.707929E+07 Pa
Maximal force component:             0.726218E-04
Maximal Lattice force component:     0.497212E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 100, Lattice step: 1

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659606E+03    0.00000000E+00    0.33408321E-04
    2   -0.31659606E+03   -0.23266011E-08    0.20709406E-04
    3   -0.31659606E+03   -0.79057827E-09    0.76273507E-05
 
Total Energy:                     -296.5998908010 H        -8070.8937 eV
Total Mermin free energy:         -296.5998908010 H        -8070.8937  eV
Volume:                              0.364694E+05 au^3   0.540422E+04 A^3
Pressure:                           -0.303513E-06 au    -0.892966E+07 Pa
Maximal force component:             0.180175E-03
Maximal Lattice force component:     0.498133E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 101, Lattice step: 1

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659654E+03    0.00000000E+00    0.14788681E-04
    2   -0.31659654E+03   -0.88238039E-09    0.87233502E-05
 
Total Energy:                     -296.5998908726 H        -8070.8937 eV
Total Mermin free energy:         -296.5998908726 H        -8070.8937  eV
Volume:                              0.364694E+05 au^3   0.540422E+04 A^3
Pressure:                           -0.274024E-06 au    -0.806205E+07 Pa
Maximal force component:             0.713677E-04
Maximal Lattice force component:     0.497589E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 102, Lattice step: 1

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659654E+03    0.00000000E+00    0.87233502E-05
 
Total Energy:                     -296.5998908726 H        -8070.8937 eV
Total Mermin free energy:         -296.5998908726 H        -8070.8937  eV
Volume:                              0.364694E+05 au^3   0.540422E+04 A^3
Pressure:                           -0.274024E-06 au    -0.806205E+07 Pa
Maximal force component:             0.713677E-04
Maximal Lattice force component:     0.497589E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 103, Lattice step: 2

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660483E+03    0.00000000E+00    0.78402881E-04
    2   -0.31660483E+03   -0.70305077E-08    0.54001351E-04
    3   -0.31660483E+03   -0.22197923E-08    0.10377091E-04
    4   -0.31660483E+03   -0.17485036E-09    0.39475406E-05
 
Total Energy:                     -296.5998913910 H        -8070.8937 eV
Total Mermin free energy:         -296.5998913910 H        -8070.8937  eV
Volume:                              0.364462E+05 au^3   0.540078E+04 A^3
Pressure:                            0.417605E-06 au     0.122864E+08 Pa
Maximal force component:             0.306671E-03
Maximal Lattice force component:     0.603358E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 104, Lattice step: 2

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660004E+03    0.00000000E+00    0.53401358E-03
    2   -0.31660004E+03   -0.15979646E-06    0.32565744E-03
    3   -0.31660004E+03   -0.74220054E-07    0.62982545E-04
    4   -0.31660004E+03   -0.26467433E-08    0.22358036E-04
    5   -0.31660004E+03   -0.31388936E-09    0.71895631E-05
 
Total Energy:                     -296.5998306335 H        -8070.8920 eV
Total Mermin free energy:         -296.5998306335 H        -8070.8920  eV
Volume:                              0.364462E+05 au^3   0.540078E+04 A^3
Pressure:                           -0.981784E-06 au    -0.288851E+08 Pa
Maximal force component:             0.560972E-02
Maximal Lattice force component:     0.118725E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 105, Lattice step: 2

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660442E+03    0.00000000E+00    0.48475173E-03
    2   -0.31660442E+03   -0.13306874E-06    0.29544234E-03
    3   -0.31660442E+03   -0.62017023E-07    0.57259403E-04
    4   -0.31660442E+03   -0.21780124E-08    0.20346790E-04
    5   -0.31660442E+03   -0.25676172E-09    0.62624477E-05
 
Total Energy:                     -296.5998919494 H        -8070.8937 eV
Total Mermin free energy:         -296.5998919494 H        -8070.8937  eV
Volume:                              0.364462E+05 au^3   0.540078E+04 A^3
Pressure:                            0.300330E-06 au     0.883601E+07 Pa
Maximal force component:             0.200414E-03
Maximal Lattice force component:     0.453153E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 106, Lattice step: 2

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660337E+03    0.00000000E+00    0.22194604E-04
    2   -0.31660337E+03   -0.89431751E-09    0.14062950E-04
    3   -0.31660337E+03   -0.28336444E-09    0.40325842E-05
 
Total Energy:                     -296.5998925402 H        -8070.8937 eV
Total Mermin free energy:         -296.5998925402 H        -8070.8937  eV
Volume:                              0.364462E+05 au^3   0.540078E+04 A^3
Pressure:                            0.231627E-06 au     0.681470E+07 Pa
Maximal force component:             0.143286E-03
Maximal Lattice force component:     0.371418E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 107, Lattice step: 2

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660167E+03    0.00000000E+00    0.42192166E-04
    2   -0.31660167E+03   -0.18997639E-08    0.26807492E-04
    3   -0.31660167E+03   -0.70889428E-09    0.64669153E-05
 
Total Energy:                     -296.5998931045 H        -8070.8937 eV
Total Mermin free energy:         -296.5998931045 H        -8070.8937  eV
Volume:                              0.364462E+05 au^3   0.540078E+04 A^3
Pressure:                            0.120447E-06 au     0.354366E+07 Pa
Maximal force component:             0.925412E-04
Maximal Lattice force component:     0.279340E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 108, Lattice step: 2

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659892E+03    0.00000000E+00    0.66162521E-04
    2   -0.31659892E+03   -0.46767923E-08    0.42138415E-04
    3   -0.31659892E+03   -0.17125217E-08    0.10531059E-04
    4   -0.31659892E+03   -0.13011459E-09    0.49287684E-05
 
Total Energy:                     -296.5998929927 H        -8070.8937 eV
Total Mermin free energy:         -296.5998929927 H        -8070.8937  eV
Volume:                              0.364462E+05 au^3   0.540078E+04 A^3
Pressure:                           -0.590161E-07 au    -0.173631E+07 Pa
Maximal force component:             0.245222E-03
Maximal Lattice force component:     0.164193E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 109, Lattice step: 2

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660054E+03    0.00000000E+00    0.38236332E-04
    2   -0.31660054E+03   -0.19849722E-08    0.23671682E-04
    3   -0.31660054E+03   -0.70139095E-09    0.46841287E-05
 
Total Energy:                     -296.5998932118 H        -8070.8937 eV
Total Mermin free energy:         -296.5998932118 H        -8070.8937  eV
Volume:                              0.364462E+05 au^3   0.540078E+04 A^3
Pressure:                            0.449877E-07 au     0.132358E+07 Pa
Maximal force component:             0.145943E-03
Maximal Lattice force component:     0.227312E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 110, Lattice step: 2

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659768E+03    0.00000000E+00    0.97531531E-04
    2   -0.31659768E+03   -0.88626848E-08    0.56269160E-04
    3   -0.31659768E+03   -0.28993554E-08    0.12589332E-04
    4   -0.31659768E+03   -0.14995294E-09    0.51759293E-05
 
Total Energy:                     -296.5998940354 H        -8070.8938 eV
Total Mermin free energy:         -296.5998940354 H        -8070.8938  eV
Volume:                              0.364462E+05 au^3   0.540078E+04 A^3
Pressure:                           -0.111456E-06 au    -0.327913E+07 Pa
Maximal force component:             0.193581E-03
Maximal Lattice force component:     0.170366E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 111, Lattice step: 2

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659775E+03    0.00000000E+00    0.52582241E-05
 
Total Energy:                     -296.5998940358 H        -8070.8938 eV
Total Mermin free energy:         -296.5998940358 H        -8070.8938  eV
Volume:                              0.364462E+05 au^3   0.540078E+04 A^3
Pressure:                           -0.107890E-06 au    -0.317425E+07 Pa
Maximal force component:             0.187559E-03
Maximal Lattice force component:     0.170551E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 112, Lattice step: 2

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659554E+03    0.00000000E+00    0.12534699E-03
    2   -0.31659554E+03   -0.87171088E-08    0.75471513E-04
    3   -0.31659554E+03   -0.28637714E-08    0.12656050E-04
    4   -0.31659554E+03   -0.16126478E-09    0.50286093E-05
 
Total Energy:                     -296.5998936491 H        -8070.8937 eV
Total Mermin free energy:         -296.5998936491 H        -8070.8937  eV
Volume:                              0.364462E+05 au^3   0.540078E+04 A^3
Pressure:                           -0.640983E-07 au    -0.188584E+07 Pa
Maximal force component:             0.744538E-03
Maximal Lattice force component:     0.164008E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 113, Lattice step: 2

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659689E+03    0.00000000E+00    0.73139051E-04
    2   -0.31659689E+03   -0.31809009E-08    0.43825018E-04
    3   -0.31659689E+03   -0.10617782E-08    0.71781612E-05
 
Total Energy:                     -296.5998942927 H        -8070.8938 eV
Total Mermin free energy:         -296.5998942927 H        -8070.8938  eV
Volume:                              0.364462E+05 au^3   0.540078E+04 A^3
Pressure:                           -0.911842E-07 au    -0.268273E+07 Pa
Maximal force component:             0.221702E-03
Maximal Lattice force component:     0.168007E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 114, Lattice step: 2

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659658E+03    0.00000000E+00    0.58835751E-04
    2   -0.31659658E+03   -0.28028921E-08    0.34447028E-04
    3   -0.31659658E+03   -0.67757355E-09    0.61890812E-05
 
Total Energy:                     -296.5998945402 H        -8070.8938 eV
Total Mermin free energy:         -296.5998945402 H        -8070.8938  eV
Volume:                              0.364462E+05 au^3   0.540078E+04 A^3
Pressure:                           -0.117395E-06 au    -0.345388E+07 Pa
Maximal force component:             0.506404E-04
Maximal Lattice force component:     0.148354E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 115, Lattice step: 2

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659607E+03    0.00000000E+00    0.92989771E-04
    2   -0.31659607E+03   -0.60107936E-08    0.54923592E-04
    3   -0.31659607E+03   -0.18241622E-08    0.95932820E-05
 
Total Energy:                     -296.5998941598 H        -8070.8938 eV
Total Mermin free energy:         -296.5998941598 H        -8070.8938  eV
Volume:                              0.364462E+05 au^3   0.540078E+04 A^3
Pressure:                           -0.160474E-06 au    -0.472131E+07 Pa
Maximal force component:             0.340099E-03
Maximal Lattice force component:     0.142327E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 116, Lattice step: 2

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659652E+03    0.00000000E+00    0.72015435E-04
    2   -0.31659652E+03   -0.59486638E-08    0.40300697E-04
    3   -0.31659652E+03   -0.13725412E-08    0.76629410E-05
 
Total Energy:                     -296.5998945456 H        -8070.8938 eV
Total Mermin free energy:         -296.5998945456 H        -8070.8938  eV
Volume:                              0.364462E+05 au^3   0.540078E+04 A^3
Pressure:                           -0.121037E-06 au    -0.356103E+07 Pa
Maximal force component:             0.699538E-04
Maximal Lattice force component:     0.144939E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 117, Lattice step: 2

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659652E+03    0.00000000E+00    0.76629410E-05
 
Total Energy:                     -296.5998945456 H        -8070.8938 eV
Total Mermin free energy:         -296.5998945456 H        -8070.8938  eV
Volume:                              0.364462E+05 au^3   0.540078E+04 A^3
Pressure:                           -0.121037E-06 au    -0.356103E+07 Pa
Maximal force component:             0.699538E-04
Maximal Lattice force component:     0.144939E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 118, Lattice step: 3

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660994E+03    0.00000000E+00    0.12747924E-03
    2   -0.31660994E+03   -0.18532660E-07    0.85045051E-04
    3   -0.31660994E+03   -0.52431801E-08    0.17537678E-04
    4   -0.31660994E+03   -0.48606807E-09    0.65275883E-05
 
Total Energy:                     -296.5998850573 H        -8070.8935 eV
Total Mermin free energy:         -296.5998850573 H        -8070.8935  eV
Volume:                              0.364087E+05 au^3   0.539521E+04 A^3
Pressure:                            0.996790E-06 au     0.293266E+08 Pa
Maximal force component:             0.485324E-03
Maximal Lattice force component:     0.117942E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 119, Lattice step: 3

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660379E+03    0.00000000E+00    0.59093380E-03
    2   -0.31660379E+03   -0.43343459E-06    0.35712743E-03
    3   -0.31660379E+03   -0.11410839E-06    0.67772417E-04
    4   -0.31660379E+03   -0.10431904E-07    0.26773600E-04
    5   -0.31660379E+03   -0.43542059E-09    0.58537065E-05
 
Total Energy:                     -296.5997612440 H        -8070.8901 eV
Total Mermin free energy:         -296.5997612440 H        -8070.8901  eV
Volume:                              0.364087E+05 au^3   0.539521E+04 A^3
Pressure:                           -0.117686E-05 au    -0.346243E+08 Pa
Maximal force component:             0.765174E-02
Maximal Lattice force component:     0.159283E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 120, Lattice step: 3

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660938E+03    0.00000000E+00    0.53687594E-03
    2   -0.31660938E+03   -0.35752959E-06    0.32418410E-03
    3   -0.31660938E+03   -0.94673965E-07    0.61404469E-04
    4   -0.31660938E+03   -0.86100727E-08    0.23664168E-04
    5   -0.31660938E+03   -0.35220182E-09    0.48610550E-05
 
Total Energy:                     -296.5998863467 H        -8070.8936 eV
Total Mermin free energy:         -296.5998863467 H        -8070.8936  eV
Volume:                              0.364087E+05 au^3   0.539521E+04 A^3
Pressure:                            0.803994E-06 au     0.236543E+08 Pa
Maximal force component:             0.345147E-03
Maximal Lattice force component:     0.933553E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 121, Lattice step: 3

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660791E+03    0.00000000E+00    0.27630310E-04
    2   -0.31660791E+03   -0.63781727E-08    0.17870266E-04
    3   -0.31660791E+03   -0.14946977E-08    0.92799760E-05
 
Total Energy:                     -296.5998874110 H        -8070.8936 eV
Total Mermin free energy:         -296.5998874110 H        -8070.8936  eV
Volume:                              0.364087E+05 au^3   0.539521E+04 A^3
Pressure:                            0.698678E-06 au     0.205558E+08 Pa
Maximal force component:             0.913904E-04
Maximal Lattice force component:     0.809151E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 122, Lattice step: 3

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660553E+03    0.00000000E+00    0.50798871E-04
    2   -0.31660553E+03   -0.16596914E-07    0.34264699E-04
    3   -0.31660553E+03   -0.45940851E-08    0.17774120E-04
    4   -0.31660553E+03   -0.31673153E-09    0.91211709E-05
 
Total Energy:                     -296.5998871810 H        -8070.8936 eV
Total Mermin free energy:         -296.5998871810 H        -8070.8936  eV
Volume:                              0.364087E+05 au^3   0.539521E+04 A^3
Pressure:                            0.523114E-06 au     0.153905E+08 Pa
Maximal force component:             0.355995E-03
Maximal Lattice force component:     0.791370E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 123, Lattice step: 3

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660694E+03    0.00000000E+00    0.27455391E-04
    2   -0.31660694E+03   -0.60629759E-08    0.17265838E-04
    3   -0.31660694E+03   -0.15161845E-08    0.67875606E-05
 
Total Energy:                     -296.5998876086 H        -8070.8936 eV
Total Mermin free energy:         -296.5998876086 H        -8070.8936  eV
Volume:                              0.364087E+05 au^3   0.539521E+04 A^3
Pressure:                            0.622958E-06 au     0.183280E+08 Pa
Maximal force component:             0.106064E-03
Maximal Lattice force component:     0.793010E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 124, Lattice step: 3

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660476E+03    0.00000000E+00    0.49795519E-04
    2   -0.31660476E+03   -0.95167252E-09    0.33629860E-04
    3   -0.31660476E+03   -0.44354920E-09    0.60550560E-05
 
Total Energy:                     -296.5998884234 H        -8070.8936 eV
Total Mermin free energy:         -296.5998884234 H        -8070.8936  eV
Volume:                              0.364087E+05 au^3   0.539521E+04 A^3
Pressure:                            0.470129E-06 au     0.138317E+08 Pa
Maximal force component:             0.142241E-03
Maximal Lattice force component:     0.792391E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 125, Lattice step: 3

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660123E+03    0.00000000E+00    0.80751772E-04
    2   -0.31660123E+03   -0.22637323E-08    0.54927661E-04
    3   -0.31660123E+03   -0.10539907E-08    0.91599871E-05
 
Total Energy:                     -296.5998877508 H        -8070.8936 eV
Total Mermin free energy:         -296.5998877508 H        -8070.8936  eV
Volume:                              0.364087E+05 au^3   0.539521E+04 A^3
Pressure:                            0.220531E-06 au     0.648825E+07 Pa
Maximal force component:             0.542555E-03
Maximal Lattice force component:     0.791448E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 126, Lattice step: 3

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660396E+03    0.00000000E+00    0.55887706E-04
    2   -0.31660396E+03   -0.21116762E-08    0.36830082E-04
    3   -0.31660396E+03   -0.73583806E-09    0.78410895E-05
 
Total Energy:                     -296.5998884866 H        -8070.8936 eV
Total Mermin free energy:         -296.5998884866 H        -8070.8936  eV
Volume:                              0.364087E+05 au^3   0.539521E+04 A^3
Pressure:                            0.412611E-06 au     0.121394E+08 Pa
Maximal force component:             0.232793E-03
Maximal Lattice force component:     0.792216E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 127, Lattice step: 3

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660089E+03    0.00000000E+00    0.82050171E-04
    2   -0.31660089E+03   -0.72196258E-08    0.51715455E-04
    3   -0.31660089E+03   -0.25166287E-08    0.10604743E-04
    4   -0.31660089E+03   -0.14335910E-09    0.42020389E-05
 
Total Energy:                     -296.5998885932 H        -8070.8936 eV
Total Mermin free energy:         -296.5998885932 H        -8070.8936  eV
Volume:                              0.364087E+05 au^3   0.539521E+04 A^3
Pressure:                            0.383343E-06 au     0.112783E+08 Pa
Maximal force component:             0.599299E-03
Maximal Lattice force component:     0.791818E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 128, Lattice step: 3

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660231E+03    0.00000000E+00    0.35477429E-04
    2   -0.31660231E+03   -0.14271109E-08    0.22560390E-04
    3   -0.31660231E+03   -0.56888894E-09    0.39949336E-05
 
Total Energy:                     -296.5998888850 H        -8070.8936 eV
Total Mermin free energy:         -296.5998888850 H        -8070.8936  eV
Volume:                              0.364087E+05 au^3   0.539521E+04 A^3
Pressure:                            0.396337E-06 au     0.116606E+08 Pa
Maximal force component:             0.256046E-03
Maximal Lattice force component:     0.791979E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 129, Lattice step: 3

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660123E+03    0.00000000E+00    0.15690345E-04
    2   -0.31660123E+03   -0.10469421E-08    0.12262971E-04
    3   -0.31660123E+03   -0.22413360E-09    0.54749422E-05
 
Total Energy:                     -296.5998892970 H        -8070.8936 eV
Total Mermin free energy:         -296.5998892970 H        -8070.8936  eV
Volume:                              0.364087E+05 au^3   0.539521E+04 A^3
Pressure:                            0.334525E-06 au     0.984206E+07 Pa
Maximal force component:             0.664237E-04
Maximal Lattice force component:     0.792397E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 130, Lattice step: 3

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659948E+03    0.00000000E+00    0.28349758E-04
    2   -0.31659948E+03   -0.22286031E-08    0.21981489E-04
    3   -0.31659948E+03   -0.69155703E-09    0.80467739E-05
 
Total Energy:                     -296.5998888022 H        -8070.8936 eV
Total Mermin free energy:         -296.5998888022 H        -8070.8936  eV
Volume:                              0.364087E+05 au^3   0.539521E+04 A^3
Pressure:                            0.233008E-06 au     0.685534E+07 Pa
Maximal force component:             0.328966E-03
Maximal Lattice force component:     0.793049E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 131, Lattice step: 3

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660095E+03    0.00000000E+00    0.18916255E-04
    2   -0.31660095E+03   -0.20091875E-08    0.12319437E-04
    3   -0.31660095E+03   -0.37522341E-09    0.62877735E-05
 
Total Energy:                     -296.5998893144 H        -8070.8936 eV
Total Mermin free energy:         -296.5998893144 H        -8070.8936  eV
Volume:                              0.364087E+05 au^3   0.539521E+04 A^3
Pressure:                            0.318016E-06 au     0.935636E+07 Pa
Maximal force component:             0.731236E-04
Maximal Lattice force component:     0.792505E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 132, Lattice step: 3

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660095E+03    0.00000000E+00    0.62877735E-05
 
Total Energy:                     -296.5998893144 H        -8070.8936 eV
Total Mermin free energy:         -296.5998893144 H        -8070.8936  eV
Volume:                              0.364087E+05 au^3   0.539521E+04 A^3
Pressure:                            0.318016E-06 au     0.935636E+07 Pa
Maximal force component:             0.731236E-04
Maximal Lattice force component:     0.792505E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 133, Lattice step: 4

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658875E+03    0.00000000E+00    0.11497870E-03
    2   -0.31658875E+03   -0.16120907E-07    0.78469943E-04
    3   -0.31658875E+03   -0.43168598E-08    0.17162196E-04
    4   -0.31658875E+03   -0.42638248E-09    0.56232257E-05
 
Total Energy:                     -296.5998909709 H        -8070.8937 eV
Total Mermin free energy:         -296.5998909709 H        -8070.8937  eV
Volume:                              0.364428E+05 au^3   0.540027E+04 A^3
Pressure:                           -0.698550E-06 au    -0.205520E+08 Pa
Maximal force component:             0.422809E-03
Maximal Lattice force component:     0.768533E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 134, Lattice step: 4

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659651E+03    0.00000000E+00    0.53428973E-03
    2   -0.31659651E+03   -0.24291347E-06    0.32873453E-03
    3   -0.31659651E+03   -0.12775968E-06    0.68241028E-04
    4   -0.31659651E+03   -0.37079531E-08    0.25262107E-04
    5   -0.31659651E+03   -0.30911451E-09    0.80704561E-05
 
Total Energy:                     -296.5997628110 H        -8070.8902 eV
Total Mermin free energy:         -296.5997628110 H        -8070.8902  eV
Volume:                              0.364428E+05 au^3   0.540027E+04 A^3
Pressure:                            0.137173E-05 au     0.403578E+08 Pa
Maximal force component:             0.758907E-02
Maximal Lattice force component:     0.191078E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 135, Lattice step: 4

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31658945E+03    0.00000000E+00    0.48236948E-03
    2   -0.31658945E+03   -0.20021571E-06    0.29675081E-03
    3   -0.31658945E+03   -0.10594380E-06    0.60606866E-04
    4   -0.31658945E+03   -0.29955345E-08    0.22709304E-04
    5   -0.31658945E+03   -0.25863756E-09    0.69100066E-05
 
Total Energy:                     -296.5998921890 H        -8070.8937 eV
Total Mermin free energy:         -296.5998921890 H        -8070.8937  eV
Volume:                              0.364428E+05 au^3   0.540027E+04 A^3
Pressure:                           -0.509637E-06 au    -0.149940E+08 Pa
Maximal force component:             0.318303E-03
Maximal Lattice force component:     0.523593E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 136, Lattice step: 4

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659115E+03    0.00000000E+00    0.32701546E-04
    2   -0.31659115E+03   -0.22309905E-08    0.21840045E-04
    3   -0.31659115E+03   -0.89494279E-09    0.69375061E-05
 
Total Energy:                     -296.5998933145 H        -8070.8937 eV
Total Mermin free energy:         -296.5998933145 H        -8070.8937  eV
Volume:                              0.364428E+05 au^3   0.540027E+04 A^3
Pressure:                           -0.397561E-06 au    -0.116966E+08 Pa
Maximal force component:             0.206462E-03
Maximal Lattice force component:     0.387878E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 137, Lattice step: 4

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659390E+03    0.00000000E+00    0.59818719E-04
    2   -0.31659390E+03   -0.47155027E-08    0.39944587E-04
    3   -0.31659390E+03   -0.21137794E-08    0.12564487E-04
    4   -0.31659390E+03   -0.16393642E-09    0.45219866E-05
 
Total Energy:                     -296.5998936628 H        -8070.8937 eV
Total Mermin free energy:         -296.5998936628 H        -8070.8937  eV
Volume:                              0.364428E+05 au^3   0.540027E+04 A^3
Pressure:                           -0.214977E-06 au    -0.632484E+07 Pa
Maximal force component:             0.193733E-03
Maximal Lattice force component:     0.210493E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 138, Lattice step: 4

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659305E+03    0.00000000E+00    0.17418091E-04
    2   -0.31659305E+03   -0.51255711E-09    0.11320563E-04
    3   -0.31659305E+03   -0.23311486E-09    0.24975404E-05
 
Total Energy:                     -296.5998937496 H        -8070.8938 eV
Total Mermin free energy:         -296.5998937496 H        -8070.8938  eV
Volume:                              0.364428E+05 au^3   0.540027E+04 A^3
Pressure:                           -0.269673E-06 au    -0.793405E+07 Pa
Maximal force component:             0.125944E-03
Maximal Lattice force component:     0.261473E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 139, Lattice step: 4

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659584E+03    0.00000000E+00    0.62128406E-04
    2   -0.31659584E+03   -0.49614073E-08    0.43973152E-04
    3   -0.31659584E+03   -0.95525365E-09    0.15889817E-04
    4   -0.31659584E+03   -0.18684432E-09    0.45817702E-05
 
Total Energy:                     -296.5998944094 H        -8070.8938 eV
Total Mermin free energy:         -296.5998944094 H        -8070.8938  eV
Volume:                              0.364428E+05 au^3   0.540027E+04 A^3
Pressure:                           -0.183289E-06 au    -0.539255E+07 Pa
Maximal force component:             0.241601E-03
Maximal Lattice force component:     0.175933E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 140, Lattice step: 4

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659514E+03    0.00000000E+00    0.17275077E-04
    2   -0.31659514E+03   -0.38403414E-09    0.96070395E-05
 
Total Energy:                     -296.5998944930 H        -8070.8938 eV
Total Mermin free energy:         -296.5998944930 H        -8070.8938  eV
Volume:                              0.364428E+05 au^3   0.540027E+04 A^3
Pressure:                           -0.205791E-06 au    -0.605458E+07 Pa
Maximal force component:             0.159355E-03
Maximal Lattice force component:     0.194120E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 141, Lattice step: 4

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659658E+03    0.00000000E+00    0.57351412E-04
    2   -0.31659658E+03   -0.46561013E-08    0.36249100E-04
    3   -0.31659658E+03   -0.18974333E-08    0.69495513E-05
 
Total Energy:                     -296.5998943968 H        -8070.8938 eV
Total Mermin free energy:         -296.5998943968 H        -8070.8938  eV
Volume:                              0.364428E+05 au^3   0.540027E+04 A^3
Pressure:                           -0.596224E-07 au    -0.175415E+07 Pa
Maximal force component:             0.611033E-03
Maximal Lattice force component:     0.128141E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 142, Lattice step: 4

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659580E+03    0.00000000E+00    0.21117890E-04
    2   -0.31659580E+03   -0.15901378E-08    0.13154567E-04
    3   -0.31659580E+03   -0.51551297E-09    0.27394339E-05
 
Total Energy:                     -296.5998947276 H        -8070.8938 eV
Total Mermin free energy:         -296.5998947276 H        -8070.8938  eV
Volume:                              0.364428E+05 au^3   0.540027E+04 A^3
Pressure:                           -0.138962E-06 au    -0.408841E+07 Pa
Maximal force component:             0.224685E-03
Maximal Lattice force component:     0.132393E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 143, Lattice step: 4

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659662E+03    0.00000000E+00    0.20635274E-04
    2   -0.31659662E+03   -0.18246737E-09    0.13767398E-04
    3   -0.31659662E+03   -0.95212727E-10    0.33138981E-05
 
Total Energy:                     -296.5998950075 H        -8070.8938 eV
Total Mermin free energy:         -296.5998950075 H        -8070.8938  eV
Volume:                              0.364428E+05 au^3   0.540027E+04 A^3
Pressure:                           -0.120172E-06 au    -0.353558E+07 Pa
Maximal force component:             0.112939E-03
Maximal Lattice force component:     0.120242E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 144, Lattice step: 4

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659794E+03    0.00000000E+00    0.30552163E-04
    2   -0.31659794E+03   -0.36777692E-09    0.21803331E-04
    3   -0.31659794E+03   -0.19502977E-09    0.57654800E-05
 
Total Energy:                     -296.5998950195 H        -8070.8938 eV
Total Mermin free energy:         -296.5998950195 H        -8070.8938  eV
Volume:                              0.364428E+05 au^3   0.540027E+04 A^3
Pressure:                           -0.893436E-07 au    -0.262858E+07 Pa
Maximal force component:             0.115573E-03
Maximal Lattice force component:     0.133064E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 145, Lattice step: 4

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659731E+03    0.00000000E+00    0.17043436E-04
    2   -0.31659731E+03   -0.16700596E-09    0.10102853E-04
    3   -0.31659731E+03   -0.75829121E-10    0.20893637E-05
 
Total Energy:                     -296.5998950818 H        -8070.8938 eV
Total Mermin free energy:         -296.5998950818 H        -8070.8938  eV
Volume:                              0.364428E+05 au^3   0.540027E+04 A^3
Pressure:                           -0.103990E-06 au    -0.305950E+07 Pa
Maximal force component:             0.679148E-04
Maximal Lattice force component:     0.126880E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 146, Lattice step: 4

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659731E+03    0.00000000E+00    0.20893637E-05
 
Total Energy:                     -296.5998950818 H        -8070.8938 eV
Total Mermin free energy:         -296.5998950818 H        -8070.8938  eV
Volume:                              0.364428E+05 au^3   0.540027E+04 A^3
Pressure:                           -0.103990E-06 au    -0.305950E+07 Pa
Maximal force component:             0.679148E-04
Maximal Lattice force component:     0.126880E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 147, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660731E+03    0.00000000E+00    0.16313070E-03
    2   -0.31660731E+03   -0.38108226E-07    0.10578346E-03
    3   -0.31660731E+03   -0.11310647E-07    0.30192052E-04
    4   -0.31660731E+03   -0.59367267E-09    0.97618078E-05
 
Total Energy:                     -296.5998897169 H        -8070.8936 eV
Total Mermin free energy:         -296.5998897169 H        -8070.8936  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.617609E-06 au     0.181707E+08 Pa
Maximal force component:             0.704950E-03
Maximal Lattice force component:     0.574481E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 148, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660147E+03    0.00000000E+00    0.89378269E-03
    2   -0.31660147E+03   -0.96027412E-06    0.55989685E-03
    3   -0.31660147E+03   -0.45866199E-06    0.10956004E-03
    4   -0.31660147E+03   -0.11911197E-07    0.43985852E-04
    5   -0.31660147E+03   -0.94456709E-09    0.19430744E-04
    6   -0.31660147E+03   -0.24414248E-09    0.45492085E-05
 
Total Energy:                     -296.5996187838 H        -8070.8863 eV
Total Mermin free energy:         -296.5996187838 H        -8070.8863  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                           -0.100698E-05 au    -0.296262E+08 Pa
Maximal force component:             0.139991E-01
Maximal Lattice force component:     0.205355E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 149, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660689E+03    0.00000000E+00    0.83172979E-03
    2   -0.31660690E+03   -0.83097046E-06    0.52022407E-03
    3   -0.31660690E+03   -0.39525565E-06    0.10182340E-03
    4   -0.31660690E+03   -0.10425197E-07    0.41320689E-04
    5   -0.31660690E+03   -0.82849283E-09    0.17681781E-04
    6   -0.31660690E+03   -0.20821744E-09    0.42088340E-05
 
Total Energy:                     -296.5998914154 H        -8070.8937 eV
Total Mermin free energy:         -296.5998914154 H        -8070.8937  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.507904E-06 au     0.149430E+08 Pa
Maximal force component:             0.302425E-03
Maximal Lattice force component:     0.482719E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 150, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660567E+03    0.00000000E+00    0.48055226E-04
    2   -0.31660567E+03   -0.25542590E-08    0.30121441E-04
    3   -0.31660567E+03   -0.96389385E-09    0.87864626E-05
 
Total Energy:                     -296.5998924851 H        -8070.8937 eV
Total Mermin free energy:         -296.5998924851 H        -8070.8937  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.432601E-06 au     0.127276E+08 Pa
Maximal force component:             0.150240E-03
Maximal Lattice force component:     0.416796E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 151, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660368E+03    0.00000000E+00    0.78372742E-04
    2   -0.31660368E+03   -0.53578333E-08    0.50774531E-04
    3   -0.31660368E+03   -0.20892799E-08    0.13465257E-04
    4   -0.31660368E+03   -0.32105163E-09    0.37413264E-05
 
Total Energy:                     -296.5998919305 H        -8070.8937 eV
Total Mermin free energy:         -296.5998919305 H        -8070.8937  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.309833E-06 au     0.911560E+07 Pa
Maximal force component:             0.469943E-03
Maximal Lattice force component:     0.309179E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 152, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660506E+03    0.00000000E+00    0.55033410E-04
    2   -0.31660506E+03   -0.30243541E-08    0.34829449E-04
    3   -0.31660506E+03   -0.12162218E-08    0.91305805E-05
 
Total Energy:                     -296.5998926153 H        -8070.8937 eV
Total Mermin free energy:         -296.5998926153 H        -8070.8937  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.394101E-06 au     0.115948E+08 Pa
Maximal force component:             0.143048E-03
Maximal Lattice force component:     0.382928E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 153, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660317E+03    0.00000000E+00    0.35150708E-04
    2   -0.31660317E+03   -0.23867983E-08    0.22392685E-04
    3   -0.31660317E+03   -0.55854343E-09    0.84673273E-05
 
Total Energy:                     -296.5998934364 H        -8070.8937 eV
Total Mermin free energy:         -296.5998934364 H        -8070.8937  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.258875E-06 au     0.761636E+07 Pa
Maximal force component:             0.177125E-03
Maximal Lattice force component:     0.257548E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 154, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660010E+03    0.00000000E+00    0.73424862E-04
    2   -0.31660010E+03   -0.54278644E-08    0.45397722E-04
    3   -0.31660010E+03   -0.14800889E-08    0.10874852E-04
    4   -0.31660010E+03   -0.14205170E-09    0.46454228E-05
 
Total Energy:                     -296.5998926926 H        -8070.8937 eV
Total Mermin free energy:         -296.5998926926 H        -8070.8937  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.372233E-07 au     0.109515E+07 Pa
Maximal force component:             0.681701E-03
Maximal Lattice force component:     0.219505E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 155, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660252E+03    0.00000000E+00    0.55823180E-04
    2   -0.31660252E+03   -0.40016630E-08    0.33975940E-04
    3   -0.31660252E+03   -0.10459758E-08    0.77643015E-05
 
Total Energy:                     -296.5998934927 H        -8070.8937 eV
Total Mermin free energy:         -296.5998934927 H        -8070.8937  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.211136E-06 au     0.621184E+07 Pa
Maximal force component:             0.281341E-03
Maximal Lattice force component:     0.219051E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 156, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660030E+03    0.00000000E+00    0.76741373E-04
    2   -0.31660030E+03   -0.70442070E-08    0.48604510E-04
    3   -0.31660030E+03   -0.26993234E-08    0.94419944E-05
 
Total Energy:                     -296.5998931640 H        -8070.8937 eV
Total Mermin free energy:         -296.5998931640 H        -8070.8937  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.173108E-06 au     0.509302E+07 Pa
Maximal force component:             0.723110E-03
Maximal Lattice force component:     0.266975E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 157, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660162E+03    0.00000000E+00    0.34979686E-04
    2   -0.31660162E+03   -0.24978704E-08    0.21746222E-04
    3   -0.31660162E+03   -0.80683549E-09    0.51597557E-05
 
Total Energy:                     -296.5998937831 H        -8070.8938 eV
Total Mermin free energy:         -296.5998937831 H        -8070.8938  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.195283E-06 au     0.574541E+07 Pa
Maximal force component:             0.161598E-03
Maximal Lattice force component:     0.219243E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 158, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660121E+03    0.00000000E+00    0.22471122E-04
    2   -0.31660121E+03   -0.77079676E-09    0.14588357E-04
    3   -0.31660121E+03   -0.23811708E-09    0.34384921E-05
 
Total Energy:                     -296.5998940917 H        -8070.8938 eV
Total Mermin free energy:         -296.5998940917 H        -8070.8938  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.185165E-06 au     0.544775E+07 Pa
Maximal force component:             0.712731E-04
Maximal Lattice force component:     0.218748E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 159, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660054E+03    0.00000000E+00    0.30653522E-04
    2   -0.31660054E+03   -0.15676278E-08    0.19991111E-04
    3   -0.31660054E+03   -0.57832494E-09    0.63602500E-05
 
Total Energy:                     -296.5998940596 H        -8070.8938 eV
Total Mermin free energy:         -296.5998940596 H        -8070.8938  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.167667E-06 au     0.493294E+07 Pa
Maximal force component:             0.207087E-03
Maximal Lattice force component:     0.217934E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 160, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660091E+03    0.00000000E+00    0.15630876E-04
    2   -0.31660091E+03   -0.87726448E-09    0.89628923E-05
 
Total Energy:                     -296.5998941584 H        -8070.8938 eV
Total Mermin free energy:         -296.5998941584 H        -8070.8938  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.178131E-06 au     0.524078E+07 Pa
Maximal force component:             0.102086E-03
Maximal Lattice force component:     0.218415E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 161, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660050E+03    0.00000000E+00    0.31778693E-04
    2   -0.31660050E+03   -0.24863880E-08    0.21304004E-04
    3   -0.31660050E+03   -0.57616489E-09    0.61814926E-05
 
Total Energy:                     -296.5998943971 H        -8070.8938 eV
Total Mermin free energy:         -296.5998943971 H        -8070.8938  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.178668E-06 au     0.525659E+07 Pa
Maximal force component:             0.244881E-03
Maximal Lattice force component:     0.217475E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 162, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660057E+03    0.00000000E+00    0.65692256E-05
 
Total Energy:                     -296.5998944060 H        -8070.8938 eV
Total Mermin free energy:         -296.5998944060 H        -8070.8938  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.177373E-06 au     0.521850E+07 Pa
Maximal force component:             0.190263E-03
Maximal Lattice force component:     0.217597E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 163, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660052E+03    0.00000000E+00    0.27466427E-04
    2   -0.31660052E+03   -0.16912622E-08    0.16838128E-04
    3   -0.31660052E+03   -0.50471272E-09    0.50725358E-05
 
Total Energy:                     -296.5998945349 H        -8070.8938 eV
Total Mermin free energy:         -296.5998945349 H        -8070.8938  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.139708E-06 au     0.411036E+07 Pa
Maximal force component:             0.205219E-03
Maximal Lattice force component:     0.216907E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 164, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660053E+03    0.00000000E+00    0.67849502E-05
 
Total Energy:                     -296.5998945608 H        -8070.8938 eV
Total Mermin free energy:         -296.5998945608 H        -8070.8938  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.148958E-06 au     0.438248E+07 Pa
Maximal force component:             0.941761E-04
Maximal Lattice force component:     0.217108E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 165, Lattice step: 5

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660053E+03    0.00000000E+00    0.67849502E-05
 
Total Energy:                     -296.5998945608 H        -8070.8938 eV
Total Mermin free energy:         -296.5998945608 H        -8070.8938  eV
Volume:                              0.364474E+05 au^3   0.540095E+04 A^3
Pressure:                            0.148958E-06 au     0.438248E+07 Pa
Maximal force component:             0.941761E-04
Maximal Lattice force component:     0.217108E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 166, Lattice step: 6

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659499E+03    0.00000000E+00    0.90511463E-04
    2   -0.31659499E+03   -0.12174610E-07    0.60752360E-04
    3   -0.31659499E+03   -0.33909942E-08    0.17610425E-04
    4   -0.31659499E+03   -0.18741275E-09    0.55196809E-05
 
Total Energy:                     -296.5998940352 H        -8070.8938 eV
Total Mermin free energy:         -296.5998940352 H        -8070.8938  eV
Volume:                              0.364449E+05 au^3   0.540057E+04 A^3
Pressure:                           -0.248079E-06 au    -0.729872E+07 Pa
Maximal force component:             0.496583E-03
Maximal Lattice force component:     0.278023E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 167, Lattice step: 6

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659789E+03    0.00000000E+00    0.64976176E-03
    2   -0.31659789E+03   -0.48122132E-06    0.41533657E-03
    3   -0.31659789E+03   -0.21882727E-06    0.81813656E-04
    4   -0.31659789E+03   -0.57476655E-08    0.27056052E-04
    5   -0.31659789E+03   -0.62402705E-09    0.15279395E-04
    6   -0.31659789E+03   -0.16120794E-09    0.31861251E-05
 
Total Energy:                     -296.5997731964 H        -8070.8905 eV
Total Mermin free energy:         -296.5997731964 H        -8070.8905  eV
Volume:                              0.364449E+05 au^3   0.540057E+04 A^3
Pressure:                            0.672360E-06 au     0.197815E+08 Pa
Maximal force component:             0.874910E-02
Maximal Lattice force component:     0.141124E-02 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 168, Lattice step: 6

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659521E+03    0.00000000E+00    0.60020143E-03
    2   -0.31659521E+03   -0.40839421E-06    0.38395490E-03
    3   -0.31659521E+03   -0.18635427E-06    0.75659759E-04
    4   -0.31659521E+03   -0.49383857E-08    0.25022326E-04
    5   -0.31659521E+03   -0.54188831E-09    0.14198298E-04
    6   -0.31659521E+03   -0.13682211E-09    0.29425902E-05
 
Total Energy:                     -296.5998947818 H        -8070.8938 eV
Total Mermin free energy:         -296.5998947818 H        -8070.8938  eV
Volume:                              0.364449E+05 au^3   0.540057E+04 A^3
Pressure:                           -0.177462E-06 au    -0.522111E+07 Pa
Maximal force component:             0.251365E-03
Maximal Lattice force component:     0.154160E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 169, Lattice step: 6

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659597E+03    0.00000000E+00    0.36878583E-04
    2   -0.31659597E+03   -0.17801653E-08    0.21070483E-04
    3   -0.31659597E+03   -0.59316108E-09    0.70134548E-05
 
Total Energy:                     -296.5998952120 H        -8070.8938 eV
Total Mermin free energy:         -296.5998952120 H        -8070.8938  eV
Volume:                              0.364449E+05 au^3   0.540057E+04 A^3
Pressure:                           -0.131843E-06 au    -0.387896E+07 Pa
Maximal force component:             0.888920E-04
Maximal Lattice force component:     0.114506E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 170, Lattice step: 6

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659721E+03    0.00000000E+00    0.58520422E-04
    2   -0.31659721E+03   -0.39716497E-08    0.34284681E-04
    3   -0.31659721E+03   -0.13661179E-08    0.11880877E-04
    4   -0.31659721E+03   -0.14796342E-09    0.41686766E-05
 
Total Energy:                     -296.5998947145 H        -8070.8938 eV
Total Mermin free energy:         -296.5998947145 H        -8070.8938  eV
Volume:                              0.364449E+05 au^3   0.540057E+04 A^3
Pressure:                           -0.589537E-07 au    -0.173448E+07 Pa
Maximal force component:             0.290356E-03
Maximal Lattice force component:     0.604488E-04 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 171, Lattice step: 6

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659618E+03    0.00000000E+00    0.51785703E-04
    2   -0.31659618E+03   -0.33325023E-08    0.29821857E-04
    3   -0.31659618E+03   -0.12000214E-08    0.94905550E-05
 
Total Energy:                     -296.5998952315 H        -8070.8938 eV
Total Mermin free energy:         -296.5998952315 H        -8070.8938  eV
Volume:                              0.364449E+05 au^3   0.540057E+04 A^3
Pressure:                           -0.119817E-06 au    -0.352513E+07 Pa
Maximal force component:             0.873188E-04
Maximal Lattice force component:     0.104042E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 172, Lattice step: 6

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659618E+03    0.00000000E+00    0.94905550E-05
 
Total Energy:                     -296.5998952315 H        -8070.8938 eV
Total Mermin free energy:         -296.5998952315 H        -8070.8938  eV
Volume:                              0.364449E+05 au^3   0.540057E+04 A^3
Pressure:                           -0.119817E-06 au    -0.352513E+07 Pa
Maximal force component:             0.873188E-04
Maximal Lattice force component:     0.104042E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 173, Lattice step: 7

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660329E+03    0.00000000E+00    0.71387609E-04
    2   -0.31660329E+03   -0.63083689E-08    0.49834194E-04
    3   -0.31660329E+03   -0.19589379E-08    0.12167812E-04
    4   -0.31660329E+03   -0.12909140E-09    0.35485315E-05
 
Total Energy:                     -296.5998942020 H        -8070.8938 eV
Total Mermin free energy:         -296.5998942020 H        -8070.8938  eV
Volume:                              0.364353E+05 au^3   0.539915E+04 A^3
Pressure:                            0.437044E-06 au     0.128583E+08 Pa
Maximal force component:             0.309690E-03
Maximal Lattice force component:     0.444854E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 174, Lattice step: 7

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660191E+03    0.00000000E+00    0.43669583E-03
    2   -0.31660191E+03   -0.18700081E-06    0.25407843E-03
    3   -0.31660191E+03   -0.70210774E-07    0.68688836E-04
    4   -0.31660191E+03   -0.32725325E-08    0.27156029E-04
    5   -0.31660191E+03   -0.52693849E-09    0.58973535E-05
 
Total Energy:                     -296.5998385803 H        -8070.8923 eV
Total Mermin free energy:         -296.5998385803 H        -8070.8923  eV
Volume:                              0.364353E+05 au^3   0.539915E+04 A^3
Pressure:                           -0.624155E-06 au    -0.183633E+08 Pa
Maximal force component:             0.522867E-02
Maximal Lattice force component:     0.734950E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 175, Lattice step: 7

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660317E+03    0.00000000E+00    0.39899758E-03
    2   -0.31660318E+03   -0.15606059E-06    0.23230653E-03
    3   -0.31660318E+03   -0.58929118E-07    0.61444846E-04
    4   -0.31660318E+03   -0.27305305E-08    0.24532183E-04
    5   -0.31660318E+03   -0.42092552E-09    0.52323242E-05
 
Total Energy:                     -296.5998946809 H        -8070.8938 eV
Total Mermin free energy:         -296.5998946809 H        -8070.8938  eV
Volume:                              0.364353E+05 au^3   0.539915E+04 A^3
Pressure:                            0.350041E-06 au     0.102986E+08 Pa
Maximal force component:             0.193730E-03
Maximal Lattice force component:     0.378687E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 176, Lattice step: 7

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660258E+03    0.00000000E+00    0.25564720E-04
    2   -0.31660258E+03   -0.20771722E-08    0.16429638E-04
    3   -0.31660258E+03   -0.65557515E-09    0.64258889E-05
 
Total Energy:                     -296.5998948963 H        -8070.8938 eV
Total Mermin free energy:         -296.5998948963 H        -8070.8938  eV
Volume:                              0.364353E+05 au^3   0.539915E+04 A^3
Pressure:                            0.315587E-06 au     0.928489E+07 Pa
Maximal force component:             0.675828E-04
Maximal Lattice force component:     0.350756E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 177, Lattice step: 7

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660264E+03    0.00000000E+00    0.58332049E-05
 
Total Energy:                     -296.5998948989 H        -8070.8938 eV
Total Mermin free energy:         -296.5998948989 H        -8070.8938  eV
Volume:                              0.364353E+05 au^3   0.539915E+04 A^3
Pressure:                            0.318164E-06 au     0.936071E+07 Pa
Maximal force component:             0.472066E-04
Maximal Lattice force component:     0.352636E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 178, Lattice step: 7

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31660264E+03    0.00000000E+00    0.58332049E-05
 
Total Energy:                     -296.5998948989 H        -8070.8938 eV
Total Mermin free energy:         -296.5998948989 H        -8070.8938  eV
Volume:                              0.364353E+05 au^3   0.539915E+04 A^3
Pressure:                            0.318164E-06 au     0.936071E+07 Pa
Maximal force component:             0.472066E-04
Maximal Lattice force component:     0.352636E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 179, Lattice step: 8

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659795E+03    0.00000000E+00    0.45741154E-04
    2   -0.31659795E+03   -0.27689566E-08    0.31588329E-04
    3   -0.31659795E+03   -0.72390094E-09    0.77030644E-05
 
Total Energy:                     -296.5998953740 H        -8070.8938 eV
Total Mermin free energy:         -296.5998953740 H        -8070.8938  eV
Volume:                              0.364416E+05 au^3   0.540009E+04 A^3
Pressure:                           -0.471788E-07 au    -0.138805E+07 Pa
Maximal force component:             0.184867E-03
Maximal Lattice force component:     0.114355E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 180, Lattice step: 8

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659942E+03    0.00000000E+00    0.27766731E-03
    2   -0.31659942E+03   -0.72644980E-07    0.16246651E-03
    3   -0.31659942E+03   -0.25926113E-07    0.39190372E-04
    4   -0.31659942E+03   -0.12186661E-08    0.15039122E-04
    5   -0.31659942E+03   -0.18536639E-09    0.37548534E-05
 
Total Energy:                     -296.5998781848 H        -8070.8933 eV
Total Mermin free energy:         -296.5998781848 H        -8070.8933  eV
Volume:                              0.364416E+05 au^3   0.540009E+04 A^3
Pressure:                            0.572607E-06 au     0.168467E+08 Pa
Maximal force component:             0.291965E-02
Maximal Lattice force component:     0.501918E-03 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 181, Lattice step: 8

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659808E+03    0.00000000E+00    0.24977028E-03
    2   -0.31659808E+03   -0.60778575E-07    0.14598971E-03
    3   -0.31659808E+03   -0.21246365E-07    0.35684017E-04
    4   -0.31659808E+03   -0.10311396E-08    0.13394394E-04
    5   -0.31659808E+03   -0.15262458E-09    0.33094669E-05
 
Total Energy:                     -296.5998955474 H        -8070.8938 eV
Total Mermin free energy:         -296.5998955474 H        -8070.8938  eV
Volume:                              0.364416E+05 au^3   0.540009E+04 A^3
Pressure:                            0.749837E-08 au     0.220609E+06 Pa
Maximal force component:             0.140492E-03
Maximal Lattice force component:     0.836572E-04 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 182, Lattice step: 8

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659852E+03    0.00000000E+00    0.14811795E-04
    2   -0.31659852E+03   -0.80262907E-09    0.89272858E-05
 
Total Energy:                     -296.5998956657 H        -8070.8938 eV
Total Mermin free energy:         -296.5998956657 H        -8070.8938  eV
Volume:                              0.364416E+05 au^3   0.540009E+04 A^3
Pressure:                            0.309677E-07 au     0.911102E+06 Pa
Maximal force component:             0.549293E-04
Maximal Lattice force component:     0.739553E-04 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 183, Lattice step: 8

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659922E+03    0.00000000E+00    0.36584460E-04
    2   -0.31659922E+03   -0.32618459E-08    0.21967216E-04
    3   -0.31659922E+03   -0.99004183E-09    0.87398225E-05
 
Total Energy:                     -296.5998955276 H        -8070.8938 eV
Total Mermin free energy:         -296.5998955276 H        -8070.8938  eV
Volume:                              0.364416E+05 au^3   0.540009E+04 A^3
Pressure:                            0.747047E-07 au     0.219789E+07 Pa
Maximal force component:             0.212207E-03
Maximal Lattice force component:     0.960061E-04 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 184, Lattice step: 8

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659863E+03    0.00000000E+00    0.22367174E-04
    2   -0.31659863E+03   -0.19157937E-08    0.13156519E-04
    3   -0.31659863E+03   -0.43178261E-09    0.34667650E-05
 
Total Energy:                     -296.5998956712 H        -8070.8938 eV
Total Mermin free energy:         -296.5998956712 H        -8070.8938  eV
Volume:                              0.364416E+05 au^3   0.540009E+04 A^3
Pressure:                            0.407597E-07 au     0.119919E+07 Pa
Maximal force component:             0.529160E-04
Maximal Lattice force component:     0.727902E-04 au
>> Charges saved for restart in charges.bin

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

***  Geometry step: 185, Lattice step: 8

 iSCC Total electronic   Diff electronic      SCC error    
    1   -0.31659863E+03    0.00000000E+00    0.34667650E-05
 
Total Energy:                     -296.5998956712 H        -8070.8938 eV
Total Mermin free energy:         -296.5998956712 H        -8070.8938  eV
Volume:                              0.364416E+05 au^3   0.540009E+04 A^3
Pressure:                            0.407597E-07 au     0.119919E+07 Pa
Maximal force component:             0.529160E-04
Maximal Lattice force component:     0.727902E-04 au
>> Charges saved for restart in charges.bin

Geometry converged
