element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: SW_LeeHwang_2012LDA_Si__MO_517338295712_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 18:08:18 -347.679919 1.031065 BFGS: 1 18:08:18 -348.283731 1.037246 BFGS: 2 18:08:19 -350.222789 1.025594 BFGS: 3 18:08:20 -352.011275 0.967540 BFGS: 4 18:08:21 -353.611354 0.861567 BFGS: 5 18:08:22 -354.963817 0.706021 BFGS: 6 18:08:23 -355.996988 0.499217 BFGS: 7 18:08:24 -356.631043 0.239397 BFGS: 8 18:08:24 -356.789345 0.099843 BFGS: 9 18:08:25 -356.796404 0.100113 BFGS: 10 18:08:26 -356.798739 0.098203 BFGS: 11 18:08:27 -356.804850 0.088103 BFGS: 12 18:08:28 -356.805601 0.085841 BFGS: 13 18:08:28 -356.806623 0.083128 BFGS: 14 18:08:29 -356.808553 0.078788 BFGS: 15 18:08:31 -356.813543 0.068496 BFGS: 16 18:08:32 -356.820772 0.055422 BFGS: 17 18:08:33 -356.828430 0.053754 BFGS: 18 18:08:34 -356.836176 0.051450 BFGS: 19 18:08:35 -356.843258 0.043536 BFGS: 20 18:08:36 -356.848727 0.030285 BFGS: 21 18:08:37 -356.851421 0.010304 BFGS: 22 18:08:39 -356.851624 0.008139 BFGS: 23 18:08:39 -356.851830 0.004170 BFGS: 24 18:08:40 -356.851887 0.002137 BFGS: 25 18:08:41 -356.851919 0.000792 BFGS: 26 18:08:42 -356.851924 0.000197 BFGS: 27 18:08:43 -356.851924 0.000024 BFGS: 28 18:08:43 -356.851924 0.000003 BFGS: 29 18:08:44 -356.851924 0.000000 BFGS: 30 18:08:45 -356.851924 0.000000 BFGS: 31 18:08:46 -356.851924 0.000000 Minimization converged after 31 steps. Maximum force component: 1.5249436624660172e-09 eV/Angstrom Maximum stress component: 4.4665788710765964e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.88575637e-33 6.42242909e-34] [2.70258708e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 4.56043608e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.03545780e-01 9.03545780e-01 9.03545780e-01] [9.64542199e-02 5.96454220e-01 4.03545780e-01] [5.96454220e-01 4.03545780e-01 9.64542199e-02] [4.03545780e-01 9.64542199e-02 5.96454220e-01] [6.53545780e-01 1.53545780e-01 8.46454220e-01] [3.46454220e-01 3.46454220e-01 3.46454220e-01] [1.53545780e-01 8.46454220e-01 6.53545780e-01] [8.46454220e-01 6.53545780e-01 1.53545780e-01] [1.53545780e-01 6.53545780e-01 8.46454220e-01] [6.53545780e-01 8.46454220e-01 1.53545780e-01] [8.46454220e-01 1.53545780e-01 6.53545780e-01] [5.96454220e-01 9.64542199e-02 4.03545780e-01] [9.64542199e-02 4.03545780e-01 5.96454220e-01] [4.03545780e-01 5.96454220e-01 9.64542199e-02] [9.03545780e-01 4.03545780e-01 4.03545780e-01] [9.64542199e-02 9.64542199e-02 9.03545780e-01] [5.96454220e-01 9.03545780e-01 5.96454220e-01] [6.53545780e-01 6.53545780e-01 3.46454220e-01] [3.46454220e-01 8.46454220e-01 8.46454220e-01] [1.53545780e-01 3.46454220e-01 1.53545780e-01] [1.53545780e-01 1.53545780e-01 3.46454220e-01] [6.53545780e-01 3.46454220e-01 6.53545780e-01] [5.96454220e-01 5.96454220e-01 9.03545780e-01] [9.64542199e-02 9.03545780e-01 9.64542199e-02] [4.03545780e-01 9.03545780e-01 4.03545780e-01] [9.03545780e-01 9.64542199e-02 9.64542199e-02] [8.46454220e-01 3.46454220e-01 8.46454220e-01] [3.46454220e-01 6.53545780e-01 6.53545780e-01] [3.46454220e-01 1.53545780e-01 1.53545780e-01] [9.03545780e-01 5.96454220e-01 5.96454220e-01] [4.03545780e-01 4.03545780e-01 9.03545780e-01] [8.46454220e-01 8.46454220e-01 3.46454220e-01] [4.38564059e-01 4.38564059e-01 2.56639670e-01] [5.61435941e-01 6.14359409e-02 7.56639670e-01] [6.14359409e-02 9.38564059e-01 7.43360330e-01] [9.38564059e-01 5.61435941e-01 2.43360330e-01] [2.56639670e-01 4.38564059e-01 4.38564059e-01] [7.56639670e-01 5.61435941e-01 6.14359409e-02] [7.43360330e-01 6.14359409e-02 9.38564059e-01] [2.43360330e-01 9.38564059e-01 5.61435941e-01] [4.38564059e-01 2.56639670e-01 4.38564059e-01] [6.14359409e-02 7.56639670e-01 5.61435941e-01] [9.38564059e-01 7.43360330e-01 6.14359409e-02] [5.61435941e-01 2.43360330e-01 9.38564059e-01] [1.88564059e-01 6.88564059e-01 4.93360330e-01] [8.11435941e-01 8.11435941e-01 9.93360330e-01] [6.88564059e-01 3.11435941e-01 6.63966977e-03] [3.11435941e-01 1.88564059e-01 5.06639670e-01] [1.88564059e-01 5.06639670e-01 3.11435941e-01] [3.11435941e-01 6.63966977e-03 6.88564059e-01] [8.11435941e-01 9.93360330e-01 8.11435941e-01] [6.88564059e-01 4.93360330e-01 1.88564059e-01] [6.63966977e-03 6.88564059e-01 3.11435941e-01] [5.06639670e-01 3.11435941e-01 1.88564059e-01] [4.93360330e-01 1.88564059e-01 6.88564059e-01] [9.93360330e-01 8.11435941e-01 8.11435941e-01] [6.88564059e-01 1.88564059e-01 4.93360330e-01] [1.88564059e-01 3.11435941e-01 5.06639670e-01] [3.11435941e-01 6.88564059e-01 6.63966977e-03] [4.93360330e-01 6.88564059e-01 1.88564059e-01] [5.06639670e-01 1.88564059e-01 3.11435941e-01] [6.63966977e-03 3.11435941e-01 6.88564059e-01] [1.88564059e-01 4.93360330e-01 6.88564059e-01] [3.11435941e-01 5.06639670e-01 1.88564059e-01] [6.88564059e-01 6.63966977e-03 3.11435941e-01] [6.14359409e-02 5.61435941e-01 7.56639670e-01] [5.61435941e-01 9.38564059e-01 2.43360330e-01] [9.38564059e-01 6.14359409e-02 7.43360330e-01] [6.14359409e-02 7.43360330e-01 9.38564059e-01] [9.38564059e-01 2.43360330e-01 5.61435941e-01] [5.61435941e-01 7.56639670e-01 6.14359409e-02] [2.43360330e-01 5.61435941e-01 9.38564059e-01] [7.43360330e-01 9.38564059e-01 6.14359409e-02] [7.56639670e-01 6.14359409e-02 5.61435941e-01] [4.38564059e-01 9.38564059e-01 7.56639670e-01] [5.61435941e-01 5.61435941e-01 2.56639670e-01] [6.14359409e-02 4.38564059e-01 2.43360330e-01] [2.56639670e-01 9.38564059e-01 9.38564059e-01] [7.43360330e-01 5.61435941e-01 4.38564059e-01] [2.43360330e-01 4.38564059e-01 6.14359409e-02] [4.38564059e-01 7.56639670e-01 9.38564059e-01] [6.14359409e-02 2.56639670e-01 6.14359409e-02] [5.61435941e-01 7.43360330e-01 4.38564059e-01] [1.88564059e-01 1.88564059e-01 9.93360330e-01] [8.11435941e-01 3.11435941e-01 4.93360330e-01] [6.88564059e-01 8.11435941e-01 5.06639670e-01] [1.88564059e-01 6.63966977e-03 8.11435941e-01] [8.11435941e-01 4.93360330e-01 3.11435941e-01] [6.88564059e-01 9.93360330e-01 6.88564059e-01] [6.63966977e-03 1.88564059e-01 8.11435941e-01] [5.06639670e-01 8.11435941e-01 6.88564059e-01] [9.93360330e-01 3.11435941e-01 3.11435941e-01] [6.88564059e-01 6.88564059e-01 9.93360330e-01] [1.88564059e-01 8.11435941e-01 6.63966977e-03] [5.06639670e-01 6.88564059e-01 8.11435941e-01] [6.63966977e-03 8.11435941e-01 1.88564059e-01] [1.88564059e-01 9.93360330e-01 1.88564059e-01] [6.88564059e-01 5.06639670e-01 8.11435941e-01] [6.14359409e-02 6.14359409e-02 2.56639670e-01] [5.61435941e-01 4.38564059e-01 7.43360330e-01] [6.14359409e-02 2.43360330e-01 4.38564059e-01] [5.61435941e-01 2.56639670e-01 5.61435941e-01] [2.43360330e-01 6.14359409e-02 4.38564059e-01] [7.43360330e-01 4.38564059e-01 5.61435941e-01] [9.38564059e-01 4.38564059e-01 7.56639670e-01] [4.38564059e-01 5.61435941e-01 7.43360330e-01] [7.56639670e-01 4.38564059e-01 9.38564059e-01] [2.56639670e-01 5.61435941e-01 5.61435941e-01] [9.38564059e-01 2.56639670e-01 9.38564059e-01] [4.38564059e-01 7.43360330e-01 5.61435941e-01] [3.11435941e-01 8.11435941e-01 4.93360330e-01] [8.11435941e-01 1.88564059e-01 6.63966977e-03] [8.11435941e-01 6.63966977e-03 1.88564059e-01] [3.11435941e-01 9.93360330e-01 3.11435941e-01] [9.93360330e-01 1.88564059e-01 1.88564059e-01] [4.93360330e-01 8.11435941e-01 3.11435941e-01] [8.11435941e-01 6.88564059e-01 5.06639670e-01] [9.93360330e-01 6.88564059e-01 6.88564059e-01] [8.11435941e-01 5.06639670e-01 6.88564059e-01] [4.38564059e-01 6.14359409e-02 2.43360330e-01] [4.38564059e-01 2.43360330e-01 6.14359409e-02] [2.56639670e-01 6.14359409e-02 6.14359409e-02] [9.38564059e-01 9.38564059e-01 2.56639670e-01] [7.56639670e-01 9.38564059e-01 4.38564059e-01] [9.38564059e-01 7.56639670e-01 4.38564059e-01] [3.11435941e-01 3.11435941e-01 9.93360330e-01] [3.11435941e-01 4.93360330e-01 8.11435941e-01] [4.93360330e-01 3.11435941e-01 8.11435941e-01]] cellpar = Cell([[14.780943490663834, 9.943141784252494e-34, -1.7492627233666676e-33], [2.8992674414763005e-33, 14.780943490663834, 1.740242446705139e-18], [4.998097863133209e-34, 1.740242446705137e-18, 14.780943490663834]]) forces = [[-6.07297316e-32 -7.15004808e-51 -6.07297316e-32] [-1.82189195e-31 1.51824329e-31 -7.59121645e-32] [-3.67630022e-65 -1.82189195e-31 -3.03648658e-32] [ 6.07297316e-32 -1.06277030e-31 -4.55472987e-32] [-3.03648658e-32 -1.20657061e-50 -1.02481422e-31] [-1.13868247e-32 3.03648658e-32 3.03648658e-32] [ 2.04962844e-31 -2.65692576e-32 4.17516905e-32] [ 1.51824329e-31 9.86858138e-32 -9.10945974e-32] [-1.34298705e-09 -1.34298705e-09 -1.34298705e-09] [ 1.34298705e-09 1.34298705e-09 -1.34298705e-09] [ 1.34298705e-09 -1.34298705e-09 1.34298705e-09] [-1.34298705e-09 1.34298705e-09 1.34298705e-09] [-1.34298705e-09 -1.34298705e-09 1.34298705e-09] [ 1.34298705e-09 1.34298705e-09 1.34298705e-09] [-1.34298705e-09 1.34298705e-09 -1.34298705e-09] [ 1.34298705e-09 -1.34298705e-09 -1.34298705e-09] [-1.34298705e-09 -1.34298705e-09 1.34298705e-09] [-1.34298705e-09 1.34298705e-09 -1.34298705e-09] [ 1.34298705e-09 -1.34298705e-09 -1.34298705e-09] [ 1.34298705e-09 1.34298705e-09 -1.34298705e-09] [ 1.34298705e-09 -1.34298705e-09 1.34298705e-09] [-1.34298705e-09 1.34298705e-09 1.34298705e-09] [-1.34298705e-09 -1.34298705e-09 -1.34298705e-09] [ 1.34298705e-09 1.34298705e-09 -1.34298705e-09] [ 1.34298705e-09 -1.34298705e-09 1.34298705e-09] [-1.34298705e-09 -1.34298705e-09 1.34298705e-09] [ 1.34298705e-09 1.34298705e-09 1.34298705e-09] [-1.34298705e-09 1.34298705e-09 -1.34298705e-09] [-1.34298705e-09 -1.34298705e-09 1.34298705e-09] [-1.34298705e-09 1.34298705e-09 -1.34298705e-09] [ 1.34298705e-09 1.34298705e-09 -1.34298705e-09] [ 1.34298705e-09 -1.34298705e-09 1.34298705e-09] [-1.34298705e-09 -1.34298705e-09 -1.34298705e-09] [-1.34298705e-09 1.34298705e-09 1.34298705e-09] [ 1.34298705e-09 1.34298705e-09 1.34298705e-09] [ 1.34298705e-09 -1.34298705e-09 -1.34298705e-09] [ 1.34298705e-09 -1.34298705e-09 -1.34298705e-09] [-1.34298705e-09 1.34298705e-09 1.34298705e-09] [-1.34298705e-09 -1.34298705e-09 -1.34298705e-09] [ 1.34298705e-09 1.34298705e-09 1.34298705e-09] [-1.35634033e-09 -1.35634033e-09 1.52494366e-09] [ 1.35634033e-09 1.35634033e-09 1.52494366e-09] [ 1.35634033e-09 -1.35634033e-09 -1.52494366e-09] [-1.35634033e-09 1.35634033e-09 -1.52494366e-09] [ 1.52494366e-09 -1.35634033e-09 -1.35634033e-09] [ 1.52494366e-09 1.35634033e-09 1.35634033e-09] [-1.52494366e-09 1.35634033e-09 -1.35634033e-09] [-1.52494366e-09 -1.35634033e-09 1.35634033e-09] [-1.35634033e-09 1.52494366e-09 -1.35634033e-09] [ 1.35634033e-09 1.52494366e-09 1.35634033e-09] [-1.35634033e-09 -1.52494366e-09 1.35634033e-09] [ 1.35634033e-09 -1.52494366e-09 -1.35634033e-09] [-1.35634033e-09 -1.35634033e-09 -1.52494366e-09] [ 1.35634033e-09 1.35634033e-09 -1.52494366e-09] [-1.35634033e-09 1.35634033e-09 1.52494366e-09] [ 1.35634033e-09 -1.35634033e-09 1.52494366e-09] [-1.35634033e-09 1.52494366e-09 1.35634033e-09] [ 1.35634033e-09 1.52494366e-09 -1.35634033e-09] [ 1.35634033e-09 -1.52494366e-09 1.35634033e-09] [-1.35634033e-09 -1.52494366e-09 -1.35634033e-09] [ 1.52494366e-09 -1.35634033e-09 1.35634033e-09] [ 1.52494366e-09 1.35634033e-09 -1.35634033e-09] [-1.52494366e-09 -1.35634033e-09 -1.35634033e-09] [-1.52494366e-09 1.35634033e-09 1.35634033e-09] [-1.35634033e-09 -1.35634033e-09 -1.52494366e-09] [-1.35634033e-09 1.35634033e-09 1.52494366e-09] [ 1.35634033e-09 -1.35634033e-09 1.52494366e-09] [-1.52494366e-09 -1.35634033e-09 -1.35634033e-09] [ 1.52494366e-09 -1.35634033e-09 1.35634033e-09] [ 1.52494366e-09 1.35634033e-09 -1.35634033e-09] [-1.35634033e-09 -1.52494366e-09 -1.35634033e-09] [ 1.35634033e-09 1.52494366e-09 -1.35634033e-09] [-1.35634033e-09 1.52494366e-09 1.35634033e-09] [ 1.35634033e-09 1.35634033e-09 1.52494366e-09] [ 1.35634033e-09 -1.35634033e-09 -1.52494366e-09] [-1.35634033e-09 1.35634033e-09 -1.52494366e-09] [ 1.35634033e-09 -1.52494366e-09 -1.35634033e-09] [-1.35634033e-09 -1.52494366e-09 1.35634033e-09] [ 1.35634033e-09 1.52494366e-09 1.35634033e-09] [-1.52494366e-09 1.35634033e-09 -1.35634033e-09] [-1.52494366e-09 -1.35634033e-09 1.35634033e-09] [ 1.52494366e-09 1.35634033e-09 1.35634033e-09] [-1.35634033e-09 -1.35634033e-09 1.52494366e-09] [ 1.35634033e-09 1.35634033e-09 1.52494366e-09] [ 1.35634033e-09 -1.35634033e-09 -1.52494366e-09] [ 1.52494366e-09 -1.35634033e-09 -1.35634033e-09] [-1.52494366e-09 1.35634033e-09 -1.35634033e-09] [-1.52494366e-09 -1.35634033e-09 1.35634033e-09] [-1.35634033e-09 1.52494366e-09 -1.35634033e-09] [ 1.35634033e-09 1.52494366e-09 1.35634033e-09] [ 1.35634033e-09 -1.52494366e-09 -1.35634033e-09] [-1.35634033e-09 -1.35634033e-09 -1.52494366e-09] [ 1.35634033e-09 1.35634033e-09 -1.52494366e-09] [-1.35634033e-09 1.35634033e-09 1.52494366e-09] [-1.35634033e-09 1.52494366e-09 1.35634033e-09] [ 1.35634033e-09 -1.52494366e-09 1.35634033e-09] [-1.35634033e-09 -1.52494366e-09 -1.35634033e-09] [ 1.52494366e-09 -1.35634033e-09 1.35634033e-09] [ 1.52494366e-09 1.35634033e-09 -1.35634033e-09] [-1.52494366e-09 1.35634033e-09 1.35634033e-09] [-1.35634033e-09 -1.35634033e-09 -1.52494366e-09] [-1.35634033e-09 1.35634033e-09 1.52494366e-09] [ 1.52494366e-09 -1.35634033e-09 1.35634033e-09] [ 1.52494366e-09 1.35634033e-09 -1.35634033e-09] [-1.35634033e-09 -1.52494366e-09 -1.35634033e-09] [-1.35634033e-09 1.52494366e-09 1.35634033e-09] [ 1.35634033e-09 1.35634033e-09 1.52494366e-09] [ 1.35634033e-09 -1.35634033e-09 -1.52494366e-09] [ 1.35634033e-09 -1.52494366e-09 -1.35634033e-09] [ 1.35634033e-09 1.52494366e-09 1.35634033e-09] [-1.52494366e-09 1.35634033e-09 -1.35634033e-09] [-1.52494366e-09 -1.35634033e-09 1.35634033e-09] [-1.35634033e-09 -1.35634033e-09 1.52494366e-09] [-1.35634033e-09 1.35634033e-09 -1.52494366e-09] [ 1.52494366e-09 -1.35634033e-09 -1.35634033e-09] [ 1.52494366e-09 1.35634033e-09 1.35634033e-09] [-1.35634033e-09 1.52494366e-09 -1.35634033e-09] [-1.35634033e-09 -1.52494366e-09 1.35634033e-09] [ 1.35634033e-09 1.35634033e-09 -1.52494366e-09] [ 1.35634033e-09 -1.35634033e-09 1.52494366e-09] [ 1.35634033e-09 1.52494366e-09 -1.35634033e-09] [ 1.35634033e-09 -1.52494366e-09 1.35634033e-09] [-1.52494366e-09 -1.35634033e-09 -1.35634033e-09] [-1.52494366e-09 1.35634033e-09 1.35634033e-09] [ 1.35634033e-09 -1.35634033e-09 1.52494366e-09] [-1.52494366e-09 -1.35634033e-09 -1.35634033e-09] [ 1.35634033e-09 1.52494366e-09 -1.35634033e-09] [-1.35634033e-09 1.35634033e-09 -1.52494366e-09] [-1.35634033e-09 -1.52494366e-09 1.35634033e-09] [ 1.52494366e-09 1.35634033e-09 1.35634033e-09] [-1.35634033e-09 -1.35634033e-09 1.52494366e-09] [ 1.52494366e-09 -1.35634033e-09 -1.35634033e-09] [-1.35634033e-09 1.52494366e-09 -1.35634033e-09] [ 1.35634033e-09 1.35634033e-09 -1.52494366e-09] [ 1.35634033e-09 -1.52494366e-09 1.35634033e-09] [-1.52494366e-09 1.35634033e-09 1.35634033e-09]] stress = [-4.46657887e-11 -4.46657887e-11 -4.46657887e-11 -5.87869705e-27 -2.25671200e-34 -2.35997447e-50] energy per atom = -2.623911206268155 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0