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_StillingerWeber_1985_Si__MO_405512056662_006 ==== 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 15:23:38 -518.497833 1.960702 BFGS: 1 15:23:38 -520.232655 1.879180 BFGS: 2 15:23:38 -523.121404 1.707080 BFGS: 3 15:23:39 -525.736895 1.491278 BFGS: 4 15:23:41 -528.030862 1.228972 BFGS: 5 15:23:42 -529.936550 0.917548 BFGS: 6 15:23:44 -531.377031 0.554746 BFGS: 7 15:23:49 -532.272177 0.367022 BFGS: 8 15:23:52 -532.575077 0.275210 BFGS: 9 15:23:57 -532.676242 0.203496 BFGS: 10 15:24:00 -532.816147 0.083916 BFGS: 11 15:24:02 -532.818446 0.080716 BFGS: 12 15:24:05 -532.822302 0.069145 BFGS: 13 15:24:07 -532.822548 0.068291 BFGS: 14 15:24:09 -532.829557 0.043592 BFGS: 15 15:24:13 -532.835037 0.031998 BFGS: 16 15:24:15 -532.839813 0.025378 BFGS: 17 15:24:19 -532.842516 0.007517 BFGS: 18 15:24:22 -532.842687 0.001953 BFGS: 19 15:24:24 -532.842705 0.000135 BFGS: 20 15:24:26 -532.842705 0.000007 BFGS: 21 15:24:28 -532.842705 0.000000 BFGS: 22 15:24:31 -532.842705 0.000000 Minimization converged after 22 steps. Maximum force component: 1.5252631919394586e-09 eV/Angstrom Maximum stress component: 8.207896133956917e-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 0.00000000e+00 0.00000000e+00] [3.25633878e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 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 6.00839045e-02 7.55806298e-01] [6.00839045e-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 6.00839045e-02] [7.44193702e-01 6.00839045e-02 9.39916096e-01] [2.44193702e-01 9.39916096e-01 5.60083904e-01] [4.39916096e-01 2.55806298e-01 4.39916096e-01] [6.00839045e-02 7.55806298e-01 5.60083904e-01] [9.39916096e-01 7.44193702e-01 6.00839045e-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] [6.00839045e-02 5.60083904e-01 7.55806298e-01] [5.60083904e-01 9.39916096e-01 2.44193702e-01] [9.39916096e-01 6.00839045e-02 7.44193702e-01] [6.00839045e-02 7.44193702e-01 9.39916096e-01] [9.39916096e-01 2.44193702e-01 5.60083904e-01] [5.60083904e-01 7.55806298e-01 6.00839045e-02] [2.44193702e-01 5.60083904e-01 9.39916096e-01] [7.44193702e-01 9.39916096e-01 6.00839045e-02] [7.55806298e-01 6.00839045e-02 5.60083904e-01] [4.39916096e-01 9.39916096e-01 7.55806298e-01] [5.60083904e-01 5.60083904e-01 2.55806298e-01] [6.00839045e-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 6.00839045e-02] [4.39916096e-01 7.55806298e-01 9.39916096e-01] [6.00839045e-02 2.55806298e-01 6.00839045e-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] [6.00839045e-02 6.00839045e-02 2.55806298e-01] [5.60083904e-01 4.39916096e-01 7.44193702e-01] [6.00839045e-02 2.44193702e-01 4.39916096e-01] [5.60083904e-01 2.55806298e-01 5.60083904e-01] [2.44193702e-01 6.00839045e-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 6.00839045e-02 2.44193702e-01] [4.39916096e-01 2.44193702e-01 6.00839045e-02] [2.55806298e-01 6.00839045e-02 6.00839045e-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([[14.762617937478637, 7.407927887878634e-32, 6.517136162002158e-33], [7.747352651961584e-33, 14.762617937478637, 7.531975250398826e-20], [-1.7959235465532584e-32, 7.531975250399574e-20, 14.762617937478637]]) forces = [[ 1.04628906e-30 1.06145267e-31 1.15243433e-30] [-4.70071897e-31 -6.82362431e-31 -3.33599411e-31] [ 1.48603374e-30 1.03112545e-30 4.70071897e-31] [-6.06544383e-31 1.27374320e-30 -9.09816574e-32] [ 3.03272191e-32 -1.21308877e-31 3.48763020e-31] [-1.36472486e-31 8.79489355e-31 -4.54908287e-31] [ 8.94652965e-31 8.79489355e-31 7.58180478e-31] [-5.45889945e-31 1.18276155e-30 -2.12290534e-31] [-3.81223121e-10 -3.81223121e-10 -3.81223121e-10] [ 3.81223121e-10 3.81223121e-10 -3.81223121e-10] [ 3.81223121e-10 -3.81223121e-10 3.81223121e-10] [-3.81223121e-10 3.81223121e-10 3.81223121e-10] [-3.81223121e-10 -3.81223121e-10 3.81223121e-10] [ 3.81223121e-10 3.81223121e-10 3.81223121e-10] [-3.81223121e-10 3.81223121e-10 -3.81223121e-10] [ 3.81223121e-10 -3.81223121e-10 -3.81223121e-10] [-3.81223121e-10 -3.81223121e-10 3.81223121e-10] [-3.81223121e-10 3.81223121e-10 -3.81223121e-10] [ 3.81223121e-10 -3.81223121e-10 -3.81223121e-10] [ 3.81223121e-10 3.81223121e-10 -3.81223121e-10] [ 3.81223121e-10 -3.81223121e-10 3.81223121e-10] [-3.81223121e-10 3.81223121e-10 3.81223121e-10] [-3.81223121e-10 -3.81223121e-10 -3.81223121e-10] [ 3.81223121e-10 3.81223121e-10 -3.81223121e-10] [ 3.81223121e-10 -3.81223121e-10 3.81223121e-10] [-3.81223121e-10 -3.81223121e-10 3.81223121e-10] [ 3.81223121e-10 3.81223121e-10 3.81223121e-10] [-3.81223121e-10 3.81223121e-10 -3.81223121e-10] [-3.81223121e-10 -3.81223121e-10 3.81223121e-10] [-3.81223121e-10 3.81223121e-10 -3.81223121e-10] [ 3.81223121e-10 3.81223121e-10 -3.81223121e-10] [ 3.81223121e-10 -3.81223121e-10 3.81223121e-10] [-3.81223121e-10 -3.81223121e-10 -3.81223121e-10] [-3.81223121e-10 3.81223121e-10 3.81223121e-10] [ 3.81223121e-10 3.81223121e-10 3.81223121e-10] [ 3.81223121e-10 -3.81223121e-10 -3.81223121e-10] [ 3.81223121e-10 -3.81223121e-10 -3.81223121e-10] [-3.81223121e-10 3.81223121e-10 3.81223121e-10] [-3.81223121e-10 -3.81223121e-10 -3.81223121e-10] [ 3.81223121e-10 3.81223121e-10 3.81223121e-10] [ 1.04997313e-09 1.04997313e-09 1.52526319e-09] [-1.04997313e-09 -1.04997313e-09 1.52526319e-09] [-1.04997313e-09 1.04997313e-09 -1.52526319e-09] [ 1.04997313e-09 -1.04997313e-09 -1.52526319e-09] [ 1.52526319e-09 1.04997313e-09 1.04997313e-09] [ 1.52526319e-09 -1.04997313e-09 -1.04997313e-09] [-1.52526319e-09 -1.04997313e-09 1.04997313e-09] [-1.52526319e-09 1.04997313e-09 -1.04997313e-09] [ 1.04997313e-09 1.52526319e-09 1.04997313e-09] [-1.04997313e-09 1.52526319e-09 -1.04997313e-09] [ 1.04997313e-09 -1.52526319e-09 -1.04997313e-09] [-1.04997313e-09 -1.52526319e-09 1.04997313e-09] [ 1.04997313e-09 1.04997313e-09 -1.52526319e-09] [-1.04997313e-09 -1.04997313e-09 -1.52526319e-09] [ 1.04997313e-09 -1.04997313e-09 1.52526319e-09] [-1.04997313e-09 1.04997313e-09 1.52526319e-09] [ 1.04997313e-09 1.52526319e-09 -1.04997313e-09] [-1.04997313e-09 1.52526319e-09 1.04997313e-09] [-1.04997313e-09 -1.52526319e-09 -1.04997313e-09] [ 1.04997313e-09 -1.52526319e-09 1.04997313e-09] [ 1.52526319e-09 1.04997313e-09 -1.04997313e-09] [ 1.52526319e-09 -1.04997313e-09 1.04997313e-09] [-1.52526319e-09 1.04997313e-09 1.04997313e-09] [-1.52526319e-09 -1.04997313e-09 -1.04997313e-09] [ 1.04997313e-09 1.04997313e-09 -1.52526319e-09] [ 1.04997313e-09 -1.04997313e-09 1.52526319e-09] [-1.04997313e-09 1.04997313e-09 1.52526319e-09] [-1.52526319e-09 1.04997313e-09 1.04997313e-09] [ 1.52526319e-09 1.04997313e-09 -1.04997313e-09] [ 1.52526319e-09 -1.04997313e-09 1.04997313e-09] [ 1.04997313e-09 -1.52526319e-09 1.04997313e-09] [-1.04997313e-09 1.52526319e-09 1.04997313e-09] [ 1.04997313e-09 1.52526319e-09 -1.04997313e-09] [-1.04997313e-09 -1.04997313e-09 1.52526319e-09] [-1.04997313e-09 1.04997313e-09 -1.52526319e-09] [ 1.04997313e-09 -1.04997313e-09 -1.52526319e-09] [-1.04997313e-09 -1.52526319e-09 1.04997313e-09] [ 1.04997313e-09 -1.52526319e-09 -1.04997313e-09] [-1.04997313e-09 1.52526319e-09 -1.04997313e-09] [-1.52526319e-09 -1.04997313e-09 1.04997313e-09] [-1.52526319e-09 1.04997313e-09 -1.04997313e-09] [ 1.52526319e-09 -1.04997313e-09 -1.04997313e-09] [ 1.04997313e-09 1.04997313e-09 1.52526319e-09] [-1.04997313e-09 -1.04997313e-09 1.52526319e-09] [-1.04997313e-09 1.04997313e-09 -1.52526319e-09] [ 1.52526319e-09 1.04997313e-09 1.04997313e-09] [-1.52526319e-09 -1.04997313e-09 1.04997313e-09] [-1.52526319e-09 1.04997313e-09 -1.04997313e-09] [ 1.04997313e-09 1.52526319e-09 1.04997313e-09] [-1.04997313e-09 1.52526319e-09 -1.04997313e-09] [-1.04997313e-09 -1.52526319e-09 1.04997313e-09] [ 1.04997313e-09 1.04997313e-09 -1.52526319e-09] [-1.04997313e-09 -1.04997313e-09 -1.52526319e-09] [ 1.04997313e-09 -1.04997313e-09 1.52526319e-09] [ 1.04997313e-09 1.52526319e-09 -1.04997313e-09] [-1.04997313e-09 -1.52526319e-09 -1.04997313e-09] [ 1.04997313e-09 -1.52526319e-09 1.04997313e-09] [ 1.52526319e-09 1.04997313e-09 -1.04997313e-09] [ 1.52526319e-09 -1.04997313e-09 1.04997313e-09] [-1.52526319e-09 -1.04997313e-09 -1.04997313e-09] [ 1.04997313e-09 1.04997313e-09 -1.52526319e-09] [ 1.04997313e-09 -1.04997313e-09 1.52526319e-09] [ 1.52526319e-09 1.04997313e-09 -1.04997313e-09] [ 1.52526319e-09 -1.04997313e-09 1.04997313e-09] [ 1.04997313e-09 -1.52526319e-09 1.04997313e-09] [ 1.04997313e-09 1.52526319e-09 -1.04997313e-09] [-1.04997313e-09 -1.04997313e-09 1.52526319e-09] [-1.04997313e-09 1.04997313e-09 -1.52526319e-09] [-1.04997313e-09 -1.52526319e-09 1.04997313e-09] [-1.04997313e-09 1.52526319e-09 -1.04997313e-09] [-1.52526319e-09 -1.04997313e-09 1.04997313e-09] [-1.52526319e-09 1.04997313e-09 -1.04997313e-09] [ 1.04997313e-09 1.04997313e-09 1.52526319e-09] [ 1.04997313e-09 -1.04997313e-09 -1.52526319e-09] [ 1.52526319e-09 1.04997313e-09 1.04997313e-09] [ 1.52526319e-09 -1.04997313e-09 -1.04997313e-09] [ 1.04997313e-09 1.52526319e-09 1.04997313e-09] [ 1.04997313e-09 -1.52526319e-09 -1.04997313e-09] [-1.04997313e-09 -1.04997313e-09 -1.52526319e-09] [-1.04997313e-09 1.04997313e-09 1.52526319e-09] [-1.04997313e-09 1.52526319e-09 1.04997313e-09] [-1.04997313e-09 -1.52526319e-09 -1.04997313e-09] [-1.52526319e-09 1.04997313e-09 1.04997313e-09] [-1.52526319e-09 -1.04997313e-09 -1.04997313e-09] [-1.04997313e-09 1.04997313e-09 1.52526319e-09] [-1.52526319e-09 1.04997313e-09 1.04997313e-09] [-1.04997313e-09 1.52526319e-09 1.04997313e-09] [ 1.04997313e-09 -1.04997313e-09 -1.52526319e-09] [ 1.04997313e-09 -1.52526319e-09 -1.04997313e-09] [ 1.52526319e-09 -1.04997313e-09 -1.04997313e-09] [ 1.04997313e-09 1.04997313e-09 1.52526319e-09] [ 1.52526319e-09 1.04997313e-09 1.04997313e-09] [ 1.04997313e-09 1.52526319e-09 1.04997313e-09] [-1.04997313e-09 -1.04997313e-09 -1.52526319e-09] [-1.04997313e-09 -1.52526319e-09 -1.04997313e-09] [-1.52526319e-09 -1.04997313e-09 -1.04997313e-09]] stress = [-8.20789613e-11 -8.20789613e-11 -8.20789613e-11 1.14430813e-27 3.77053034e-35 -1.30939399e-51] energy per atom = -3.9179610686469553 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0