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_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 ==== 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 16:02:50 -553.603211 2.093453 BFGS: 1 16:02:51 -555.577372 1.999794 BFGS: 2 16:02:52 -558.651565 1.814928 BFGS: 3 16:02:53 -561.436674 1.583984 BFGS: 4 16:02:55 -563.879899 1.303558 BFGS: 5 16:02:55 -565.907691 0.970593 BFGS: 6 16:02:57 -567.435019 0.582530 BFGS: 7 16:02:58 -568.372435 0.370871 BFGS: 8 16:03:00 -568.670319 0.271305 BFGS: 9 16:03:01 -568.768065 0.195949 BFGS: 10 16:03:02 -568.892095 0.088002 BFGS: 11 16:03:03 -568.894244 0.084718 BFGS: 12 16:03:04 -568.897648 0.073523 BFGS: 13 16:03:06 -568.897939 0.072444 BFGS: 14 16:03:07 -568.903968 0.049988 BFGS: 15 16:03:09 -568.909811 0.035883 BFGS: 16 16:03:10 -568.915185 0.030451 BFGS: 17 16:03:12 -568.918891 0.012009 BFGS: 18 16:03:13 -568.919284 0.002584 BFGS: 19 16:03:14 -568.919316 0.000490 BFGS: 20 16:03:15 -568.919317 0.000024 BFGS: 21 16:03:17 -568.919317 0.000002 BFGS: 22 16:03:18 -568.919317 0.000000 BFGS: 23 16:03:19 -568.919317 0.000000 Minimization converged after 23 steps. Maximum force component: 7.983914148160807e-11 eV/Angstrom Maximum stress component: 1.5590806971974257e-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 3.21091049e-34 5.06664910e-33] [1.85531251e-32 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.39526884e-32 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] [9.03745105e-01 9.03745105e-01 9.03745105e-01] [9.62548951e-02 5.96254895e-01 4.03745105e-01] [5.96254895e-01 4.03745105e-01 9.62548951e-02] [4.03745105e-01 9.62548951e-02 5.96254895e-01] [6.53745105e-01 1.53745105e-01 8.46254895e-01] [3.46254895e-01 3.46254895e-01 3.46254895e-01] [1.53745105e-01 8.46254895e-01 6.53745105e-01] [8.46254895e-01 6.53745105e-01 1.53745105e-01] [1.53745105e-01 6.53745105e-01 8.46254895e-01] [6.53745105e-01 8.46254895e-01 1.53745105e-01] [8.46254895e-01 1.53745105e-01 6.53745105e-01] [5.96254895e-01 9.62548951e-02 4.03745105e-01] [9.62548951e-02 4.03745105e-01 5.96254895e-01] [4.03745105e-01 5.96254895e-01 9.62548951e-02] [9.03745105e-01 4.03745105e-01 4.03745105e-01] [9.62548951e-02 9.62548951e-02 9.03745105e-01] [5.96254895e-01 9.03745105e-01 5.96254895e-01] [6.53745105e-01 6.53745105e-01 3.46254895e-01] [3.46254895e-01 8.46254895e-01 8.46254895e-01] [1.53745105e-01 3.46254895e-01 1.53745105e-01] [1.53745105e-01 1.53745105e-01 3.46254895e-01] [6.53745105e-01 3.46254895e-01 6.53745105e-01] [5.96254895e-01 5.96254895e-01 9.03745105e-01] [9.62548951e-02 9.03745105e-01 9.62548951e-02] [4.03745105e-01 9.03745105e-01 4.03745105e-01] [9.03745105e-01 9.62548951e-02 9.62548951e-02] [8.46254895e-01 3.46254895e-01 8.46254895e-01] [3.46254895e-01 6.53745105e-01 6.53745105e-01] [3.46254895e-01 1.53745105e-01 1.53745105e-01] [9.03745105e-01 5.96254895e-01 5.96254895e-01] [4.03745105e-01 4.03745105e-01 9.03745105e-01] [8.46254895e-01 8.46254895e-01 3.46254895e-01] [4.39916096e-01 4.39916096e-01 2.55806298e-01] [5.60083904e-01 6.00839044e-02 7.55806298e-01] [6.00839044e-02 9.39916096e-01 7.44193702e-01] [9.39916096e-01 5.60083904e-01 2.44193702e-01] [2.55806298e-01 4.39916096e-01 4.39916096e-01] [7.55806298e-01 5.60083904e-01 6.00839044e-02] [7.44193702e-01 6.00839044e-02 9.39916096e-01] [2.44193702e-01 9.39916096e-01 5.60083904e-01] [4.39916096e-01 2.55806298e-01 4.39916096e-01] [6.00839044e-02 7.55806298e-01 5.60083904e-01] [9.39916096e-01 7.44193702e-01 6.00839044e-02] [5.60083904e-01 2.44193702e-01 9.39916096e-01] [1.89916096e-01 6.89916096e-01 4.94193702e-01] [8.10083904e-01 8.10083904e-01 9.94193702e-01] [6.89916096e-01 3.10083904e-01 5.80629754e-03] [3.10083904e-01 1.89916096e-01 5.05806298e-01] [1.89916096e-01 5.05806298e-01 3.10083904e-01] [3.10083904e-01 5.80629754e-03 6.89916096e-01] [8.10083904e-01 9.94193702e-01 8.10083904e-01] [6.89916096e-01 4.94193702e-01 1.89916096e-01] [5.80629754e-03 6.89916096e-01 3.10083904e-01] [5.05806298e-01 3.10083904e-01 1.89916096e-01] [4.94193702e-01 1.89916096e-01 6.89916096e-01] [9.94193702e-01 8.10083904e-01 8.10083904e-01] [6.89916096e-01 1.89916096e-01 4.94193702e-01] [1.89916096e-01 3.10083904e-01 5.05806298e-01] [3.10083904e-01 6.89916096e-01 5.80629754e-03] [4.94193702e-01 6.89916096e-01 1.89916096e-01] [5.05806298e-01 1.89916096e-01 3.10083904e-01] [5.80629754e-03 3.10083904e-01 6.89916096e-01] [1.89916096e-01 4.94193702e-01 6.89916096e-01] [3.10083904e-01 5.05806298e-01 1.89916096e-01] [6.89916096e-01 5.80629754e-03 3.10083904e-01] [6.00839044e-02 5.60083904e-01 7.55806298e-01] [5.60083904e-01 9.39916096e-01 2.44193702e-01] [9.39916096e-01 6.00839044e-02 7.44193702e-01] [6.00839044e-02 7.44193702e-01 9.39916096e-01] [9.39916096e-01 2.44193702e-01 5.60083904e-01] [5.60083904e-01 7.55806298e-01 6.00839044e-02] [2.44193702e-01 5.60083904e-01 9.39916096e-01] [7.44193702e-01 9.39916096e-01 6.00839044e-02] [7.55806298e-01 6.00839044e-02 5.60083904e-01] [4.39916096e-01 9.39916096e-01 7.55806298e-01] [5.60083904e-01 5.60083904e-01 2.55806298e-01] [6.00839044e-02 4.39916096e-01 2.44193702e-01] [2.55806298e-01 9.39916096e-01 9.39916096e-01] [7.44193702e-01 5.60083904e-01 4.39916096e-01] [2.44193702e-01 4.39916096e-01 6.00839044e-02] [4.39916096e-01 7.55806298e-01 9.39916096e-01] [6.00839044e-02 2.55806298e-01 6.00839044e-02] [5.60083904e-01 7.44193702e-01 4.39916096e-01] [1.89916096e-01 1.89916096e-01 9.94193702e-01] [8.10083904e-01 3.10083904e-01 4.94193702e-01] [6.89916096e-01 8.10083904e-01 5.05806298e-01] [1.89916096e-01 5.80629754e-03 8.10083904e-01] [8.10083904e-01 4.94193702e-01 3.10083904e-01] [6.89916096e-01 9.94193702e-01 6.89916096e-01] [5.80629754e-03 1.89916096e-01 8.10083904e-01] [5.05806298e-01 8.10083904e-01 6.89916096e-01] [9.94193702e-01 3.10083904e-01 3.10083904e-01] [6.89916096e-01 6.89916096e-01 9.94193702e-01] [1.89916096e-01 8.10083904e-01 5.80629754e-03] [5.05806298e-01 6.89916096e-01 8.10083904e-01] [5.80629754e-03 8.10083904e-01 1.89916096e-01] [1.89916096e-01 9.94193702e-01 1.89916096e-01] [6.89916096e-01 5.05806298e-01 8.10083904e-01] [6.00839044e-02 6.00839044e-02 2.55806298e-01] [5.60083904e-01 4.39916096e-01 7.44193702e-01] [6.00839044e-02 2.44193702e-01 4.39916096e-01] [5.60083904e-01 2.55806298e-01 5.60083904e-01] [2.44193702e-01 6.00839044e-02 4.39916096e-01] [7.44193702e-01 4.39916096e-01 5.60083904e-01] [9.39916096e-01 4.39916096e-01 7.55806298e-01] [4.39916096e-01 5.60083904e-01 7.44193702e-01] [7.55806298e-01 4.39916096e-01 9.39916096e-01] [2.55806298e-01 5.60083904e-01 5.60083904e-01] [9.39916096e-01 2.55806298e-01 9.39916096e-01] [4.39916096e-01 7.44193702e-01 5.60083904e-01] [3.10083904e-01 8.10083904e-01 4.94193702e-01] [8.10083904e-01 1.89916096e-01 5.80629754e-03] [8.10083904e-01 5.80629754e-03 1.89916096e-01] [3.10083904e-01 9.94193702e-01 3.10083904e-01] [9.94193702e-01 1.89916096e-01 1.89916096e-01] [4.94193702e-01 8.10083904e-01 3.10083904e-01] [8.10083904e-01 6.89916096e-01 5.05806298e-01] [9.94193702e-01 6.89916096e-01 6.89916096e-01] [8.10083904e-01 5.05806298e-01 6.89916096e-01] [4.39916096e-01 6.00839044e-02 2.44193702e-01] [4.39916096e-01 2.44193702e-01 6.00839044e-02] [2.55806298e-01 6.00839044e-02 6.00839044e-02] [9.39916096e-01 9.39916096e-01 2.55806298e-01] [7.55806298e-01 9.39916096e-01 4.39916096e-01] [9.39916096e-01 7.55806298e-01 4.39916096e-01] [3.10083904e-01 3.10083904e-01 9.94193702e-01] [3.10083904e-01 4.94193702e-01 8.10083904e-01] [4.94193702e-01 3.10083904e-01 8.10083904e-01]] cellpar = Cell([[14.762617937794658, 2.505592287364574e-32, 3.411365586664158e-32], [-2.0390263535022106e-32, 14.762617937794658, -1.0415218428176905e-18], [-1.3410544666354505e-32, -1.0415218428176697e-18, 14.762617937794658]]) forces = [[ 3.03272191e-31 -9.09816574e-32 3.03272191e-32] [ 3.03272191e-32 -3.03272191e-32 9.09816574e-32] [ 1.67552935e-64 -1.21308877e-31 8.55849858e-51] [-3.03272191e-32 -2.13962465e-51 3.03272191e-32] [-7.96089502e-32 -1.32681584e-32 2.27454144e-32] [ 3.03272191e-32 3.98044751e-32 -9.47725598e-33] [-3.03272191e-32 -1.51636096e-32 2.27454144e-32] [ 1.89545120e-33 1.51636096e-31 -7.96089502e-32] [-7.91114322e-12 -7.91114322e-12 -7.91114322e-12] [ 7.91114322e-12 7.91114322e-12 -7.91114322e-12] [ 7.91114322e-12 -7.91114322e-12 7.91114322e-12] [-7.91114322e-12 7.91114322e-12 7.91114322e-12] [-7.91114322e-12 -7.91114322e-12 7.91114322e-12] [ 7.91114322e-12 7.91114322e-12 7.91114322e-12] [-7.91114322e-12 7.91114322e-12 -7.91114322e-12] [ 7.91114322e-12 -7.91114322e-12 -7.91114322e-12] [-7.91114322e-12 -7.91114322e-12 7.91114322e-12] [-7.91114322e-12 7.91114322e-12 -7.91114322e-12] [ 7.91114322e-12 -7.91114322e-12 -7.91114322e-12] [ 7.91114322e-12 7.91114322e-12 -7.91114322e-12] [ 7.91114322e-12 -7.91114322e-12 7.91114322e-12] [-7.91114322e-12 7.91114322e-12 7.91114322e-12] [-7.91114322e-12 -7.91114322e-12 -7.91114322e-12] [ 7.91114322e-12 7.91114322e-12 -7.91114322e-12] [ 7.91114322e-12 -7.91114322e-12 7.91114322e-12] [-7.91114322e-12 -7.91114322e-12 7.91114322e-12] [ 7.91114322e-12 7.91114322e-12 7.91114322e-12] [-7.91114322e-12 7.91114322e-12 -7.91114322e-12] [-7.91114322e-12 -7.91114322e-12 7.91114322e-12] [-7.91114322e-12 7.91114322e-12 -7.91114322e-12] [ 7.91114322e-12 7.91114322e-12 -7.91114322e-12] [ 7.91114322e-12 -7.91114322e-12 7.91114322e-12] [-7.91114322e-12 -7.91114322e-12 -7.91114322e-12] [-7.91114322e-12 7.91114322e-12 7.91114322e-12] [ 7.91114322e-12 7.91114322e-12 7.91114322e-12] [ 7.91114322e-12 -7.91114322e-12 -7.91114322e-12] [ 7.91114322e-12 -7.91114322e-12 -7.91114322e-12] [-7.91114322e-12 7.91114322e-12 7.91114322e-12] [-7.91114322e-12 -7.91114322e-12 -7.91114322e-12] [ 7.91114322e-12 7.91114322e-12 7.91114322e-12] [ 6.01459907e-11 6.01459907e-11 7.98391415e-11] [-6.01459907e-11 -6.01459907e-11 7.98391415e-11] [-6.01459907e-11 6.01459907e-11 -7.98391415e-11] [ 6.01459907e-11 -6.01459907e-11 -7.98391415e-11] [ 7.98391415e-11 6.01459907e-11 6.01459907e-11] [ 7.98391415e-11 -6.01459907e-11 -6.01459907e-11] [-7.98391415e-11 -6.01459907e-11 6.01459907e-11] [-7.98391415e-11 6.01459907e-11 -6.01459907e-11] [ 6.01459907e-11 7.98391415e-11 6.01459907e-11] [-6.01459907e-11 7.98391415e-11 -6.01459907e-11] [ 6.01459907e-11 -7.98391415e-11 -6.01459907e-11] [-6.01459907e-11 -7.98391415e-11 6.01459907e-11] [ 6.01459907e-11 6.01459907e-11 -7.98391415e-11] [-6.01459907e-11 -6.01459907e-11 -7.98391415e-11] [ 6.01459907e-11 -6.01459907e-11 7.98391415e-11] [-6.01459907e-11 6.01459907e-11 7.98391415e-11] [ 6.01459907e-11 7.98391415e-11 -6.01459907e-11] [-6.01459907e-11 7.98391415e-11 6.01459907e-11] [-6.01459907e-11 -7.98391415e-11 -6.01459907e-11] [ 6.01459907e-11 -7.98391415e-11 6.01459907e-11] [ 7.98391415e-11 6.01459907e-11 -6.01459907e-11] [ 7.98391415e-11 -6.01459907e-11 6.01459907e-11] [-7.98391415e-11 6.01459907e-11 6.01459907e-11] [-7.98391415e-11 -6.01459907e-11 -6.01459907e-11] [ 6.01459907e-11 6.01459907e-11 -7.98391415e-11] [ 6.01459907e-11 -6.01459907e-11 7.98391415e-11] [-6.01459907e-11 6.01459907e-11 7.98391415e-11] [-7.98391415e-11 6.01459907e-11 6.01459907e-11] [ 7.98391415e-11 6.01459907e-11 -6.01459907e-11] [ 7.98391415e-11 -6.01459907e-11 6.01459907e-11] [ 6.01459907e-11 -7.98391415e-11 6.01459907e-11] [-6.01459907e-11 7.98391415e-11 6.01459907e-11] [ 6.01459907e-11 7.98391415e-11 -6.01459907e-11] [-6.01459907e-11 -6.01459907e-11 7.98391415e-11] [-6.01459907e-11 6.01459907e-11 -7.98391415e-11] [ 6.01459907e-11 -6.01459907e-11 -7.98391415e-11] [-6.01459907e-11 -7.98391415e-11 6.01459907e-11] [ 6.01459907e-11 -7.98391415e-11 -6.01459907e-11] [-6.01459907e-11 7.98391415e-11 -6.01459907e-11] [-7.98391415e-11 -6.01459907e-11 6.01459907e-11] [-7.98391415e-11 6.01459907e-11 -6.01459907e-11] [ 7.98391415e-11 -6.01459907e-11 -6.01459907e-11] [ 6.01459907e-11 6.01459907e-11 7.98391415e-11] [-6.01459907e-11 -6.01459907e-11 7.98391415e-11] [-6.01459907e-11 6.01459907e-11 -7.98391415e-11] [ 7.98391415e-11 6.01459907e-11 6.01459907e-11] [-7.98391415e-11 -6.01459907e-11 6.01459907e-11] [-7.98391415e-11 6.01459907e-11 -6.01459907e-11] [ 6.01459907e-11 7.98391415e-11 6.01459907e-11] [-6.01459907e-11 7.98391415e-11 -6.01459907e-11] [-6.01459907e-11 -7.98391415e-11 6.01459907e-11] [ 6.01459907e-11 6.01459907e-11 -7.98391415e-11] [-6.01459907e-11 -6.01459907e-11 -7.98391415e-11] [ 6.01459907e-11 -6.01459907e-11 7.98391415e-11] [ 6.01459907e-11 7.98391415e-11 -6.01459907e-11] [-6.01459907e-11 -7.98391415e-11 -6.01459907e-11] [ 6.01459907e-11 -7.98391415e-11 6.01459907e-11] [ 7.98391415e-11 6.01459907e-11 -6.01459907e-11] [ 7.98391415e-11 -6.01459907e-11 6.01459907e-11] [-7.98391415e-11 -6.01459907e-11 -6.01459907e-11] [ 6.01459907e-11 6.01459907e-11 -7.98391415e-11] [ 6.01459907e-11 -6.01459907e-11 7.98391415e-11] [ 7.98391415e-11 6.01459907e-11 -6.01459907e-11] [ 7.98391415e-11 -6.01459907e-11 6.01459907e-11] [ 6.01459907e-11 -7.98391415e-11 6.01459907e-11] [ 6.01459907e-11 7.98391415e-11 -6.01459907e-11] [-6.01459907e-11 -6.01459907e-11 7.98391415e-11] [-6.01459907e-11 6.01459907e-11 -7.98391415e-11] [-6.01459907e-11 -7.98391415e-11 6.01459907e-11] [-6.01459907e-11 7.98391415e-11 -6.01459907e-11] [-7.98391415e-11 -6.01459907e-11 6.01459907e-11] [-7.98391415e-11 6.01459907e-11 -6.01459907e-11] [ 6.01459907e-11 6.01459907e-11 7.98391415e-11] [ 6.01459907e-11 -6.01459907e-11 -7.98391415e-11] [ 7.98391415e-11 6.01459907e-11 6.01459907e-11] [ 7.98391415e-11 -6.01459907e-11 -6.01459907e-11] [ 6.01459907e-11 7.98391415e-11 6.01459907e-11] [ 6.01459907e-11 -7.98391415e-11 -6.01459907e-11] [-6.01459907e-11 -6.01459907e-11 -7.98391415e-11] [-6.01459907e-11 6.01459907e-11 7.98391415e-11] [-6.01459907e-11 7.98391415e-11 6.01459907e-11] [-6.01459907e-11 -7.98391415e-11 -6.01459907e-11] [-7.98391415e-11 6.01459907e-11 6.01459907e-11] [-7.98391415e-11 -6.01459907e-11 -6.01459907e-11] [-6.01459907e-11 6.01459907e-11 7.98391415e-11] [-7.98391415e-11 6.01459907e-11 6.01459907e-11] [-6.01459907e-11 7.98391415e-11 6.01459907e-11] [ 6.01459907e-11 -6.01459907e-11 -7.98391415e-11] [ 6.01459907e-11 -7.98391415e-11 -6.01459907e-11] [ 7.98391415e-11 -6.01459907e-11 -6.01459907e-11] [ 6.01459907e-11 6.01459907e-11 7.98391415e-11] [ 7.98391415e-11 6.01459907e-11 6.01459907e-11] [ 6.01459907e-11 7.98391415e-11 6.01459907e-11] [-6.01459907e-11 -6.01459907e-11 -7.98391415e-11] [-6.01459907e-11 -7.98391415e-11 -6.01459907e-11] [-7.98391415e-11 -6.01459907e-11 -6.01459907e-11]] stress = [-1.55908070e-11 -1.55908070e-11 -1.55908070e-11 2.69995184e-28 -7.54106069e-35 1.10084927e-50] energy per atom = -4.18323027115477 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0