element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_def_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0495301', '3.6759176', '0.50600817', '0.90363734', '0.17688175', '0.25203044', '0.041032101', '0.95060742', '0.36070685'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.74399183 0. 0.25 ] [0.47451393 0.60063476 0.27751651] [0.57659139 0.83350804 0.28411546]] spacegroup = 167 cell = [[8.0495, 0, 0], [-4.02475, 6.9710714877628, 0], [0, 0, 29.5894]] ========================================= Step Time Energy fmax BFGS: 0 20:55:32 -759.690643 4.0865 BFGS: 1 20:55:32 -764.999790 1.0786 BFGS: 2 20:55:32 -765.660612 0.3736 BFGS: 3 20:55:32 -765.798831 0.4116 BFGS: 4 20:55:32 -765.958199 0.4254 BFGS: 5 20:55:32 -766.008783 0.3948 BFGS: 6 20:55:32 -766.052630 0.3338 BFGS: 7 20:55:32 -766.069145 0.3291 BFGS: 8 20:55:32 -766.081861 0.3220 BFGS: 9 20:55:32 -766.098042 0.3050 BFGS: 10 20:55:32 -766.125338 0.2690 BFGS: 11 20:55:32 -766.152401 0.2339 BFGS: 12 20:55:32 -766.180530 0.2014 BFGS: 13 20:55:32 -766.209179 0.1869 BFGS: 14 20:55:32 -766.237898 0.1723 BFGS: 15 20:55:32 -766.266471 0.1599 BFGS: 16 20:55:32 -766.294774 0.1563 BFGS: 17 20:55:32 -766.322688 0.1577 BFGS: 18 20:55:32 -766.350063 0.1565 BFGS: 19 20:55:32 -766.376713 0.1530 BFGS: 20 20:55:32 -766.402422 0.1474 BFGS: 21 20:55:32 -766.426946 0.1398 BFGS: 22 20:55:32 -766.450027 0.1305 BFGS: 23 20:55:32 -766.471369 0.1198 BFGS: 24 20:55:32 -766.490722 0.1076 BFGS: 25 20:55:33 -766.507819 0.0941 BFGS: 26 20:55:33 -766.522427 0.0792 BFGS: 27 20:55:33 -766.534270 0.0630 BFGS: 28 20:55:33 -766.543132 0.0679 BFGS: 29 20:55:33 -766.548755 0.0759 BFGS: 30 20:55:33 -766.550798 0.0812 BFGS: 31 20:55:33 -766.551020 0.0795 BFGS: 32 20:55:33 -766.551913 0.0671 BFGS: 33 20:55:33 -766.552264 0.0625 BFGS: 34 20:55:33 -766.553504 0.0515 BFGS: 35 20:55:33 -766.555444 0.0455 BFGS: 36 20:55:33 -766.557983 0.0477 BFGS: 37 20:55:33 -766.561062 0.0494 BFGS: 38 20:55:33 -766.564578 0.0506 BFGS: 39 20:55:33 -766.568460 0.0533 BFGS: 40 20:55:33 -766.572637 0.0557 BFGS: 41 20:55:33 -766.577059 0.0576 BFGS: 42 20:55:33 -766.581680 0.0591 BFGS: 43 20:55:33 -766.586459 0.0601 BFGS: 44 20:55:33 -766.591362 0.0608 BFGS: 45 20:55:33 -766.596359 0.0612 BFGS: 46 20:55:33 -766.601423 0.0613 BFGS: 47 20:55:33 -766.606529 0.0612 BFGS: 48 20:55:33 -766.611654 0.0608 BFGS: 49 20:55:33 -766.616778 0.0603 BFGS: 50 20:55:33 -766.621881 0.0596 BFGS: 51 20:55:33 -766.626947 0.0588 BFGS: 52 20:55:33 -766.631960 0.0579 BFGS: 53 20:55:33 -766.636906 0.0568 BFGS: 54 20:55:33 -766.641773 0.0556 BFGS: 55 20:55:33 -766.646551 0.0544 BFGS: 56 20:55:33 -766.651230 0.0531 BFGS: 57 20:55:33 -766.655802 0.0517 BFGS: 58 20:55:33 -766.660259 0.0503 BFGS: 59 20:55:34 -766.664597 0.0488 BFGS: 60 20:55:34 -766.668809 0.0473 BFGS: 61 20:55:34 -766.672892 0.0457 BFGS: 62 20:55:34 -766.676840 0.0442 BFGS: 63 20:55:34 -766.680652 0.0425 BFGS: 64 20:55:34 -766.684323 0.0409 BFGS: 65 20:55:34 -766.687852 0.0393 BFGS: 66 20:55:34 -766.691236 0.0376 BFGS: 67 20:55:34 -766.694474 0.0359 BFGS: 68 20:55:34 -766.697563 0.0342 BFGS: 69 20:55:34 -766.700495 0.0326 BFGS: 70 20:55:34 -766.703289 0.0310 BFGS: 71 20:55:34 -766.705947 0.0293 BFGS: 72 20:55:34 -766.708451 0.0276 BFGS: 73 20:55:34 -766.710785 0.0256 BFGS: 74 20:55:34 -766.712937 0.0236 BFGS: 75 20:55:34 -766.714893 0.0214 BFGS: 76 20:55:34 -766.716644 0.0191 BFGS: 77 20:55:34 -766.718179 0.0166 BFGS: 78 20:55:34 -766.719490 0.0141 BFGS: 79 20:55:34 -766.720568 0.0115 BFGS: 80 20:55:34 -766.721405 0.0087 BFGS: 81 20:55:34 -766.721992 0.0059 BFGS: 82 20:55:34 -766.722319 0.0029 BFGS: 83 20:55:34 -766.722390 0.0008 BFGS: 84 20:55:34 -766.722390 0.0006 BFGS: 85 20:55:34 -766.722391 0.0000 BFGS: 86 20:55:34 -766.722391 0.0000 BFGS: 87 20:55:34 -766.722391 0.0000 BFGS: 88 20:55:34 -766.722391 0.0000 BFGS: 89 20:55:34 -766.722391 0.0000 BFGS: 90 20:55:34 -766.722391 0.0000 BFGS: 91 20:55:34 -766.722391 0.0000 Minimization converged after 91 steps. Maximum force component: 2.766121595688958e-09 eV/Angstrom Maximum stress component: 9.20032353942048e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[5.00000000e-01 0.00000000e+00 5.06306998e-33] [1.00000000e+00 5.00000000e-01 3.37537998e-32] [5.00000000e-01 5.00000000e-01 2.70030399e-32] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.75337677e-31 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [7.32221147e-01 8.26013031e-32 2.50000000e-01] [1.00000000e+00 7.32221147e-01 2.50000000e-01] [2.67778853e-01 2.67778853e-01 2.50000000e-01] [3.98887814e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 6.55544803e-02 5.83333333e-01] [9.34445520e-01 6.01112186e-01 5.83333333e-01] [6.55544803e-02 6.66666667e-01 9.16666667e-01] [3.33333333e-01 3.98887814e-01 9.16666667e-01] [6.01112186e-01 9.34445520e-01 9.16666667e-01] [2.67778853e-01 1.10135071e-31 7.50000000e-01] [1.00000000e+00 2.67778853e-01 7.50000000e-01] [7.32221147e-01 7.32221147e-01 7.50000000e-01] [9.34445520e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 6.01112186e-01 8.33333333e-02] [3.98887814e-01 6.55544803e-02 8.33333333e-02] [6.01112186e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.34445520e-01 4.16666667e-01] [6.55544803e-02 3.98887814e-01 4.16666667e-01] [4.63617430e-01 6.01973769e-01 2.78811067e-01] [3.98026231e-01 8.61643661e-01 2.78811067e-01] [1.38356339e-01 5.36382570e-01 2.78811067e-01] [6.01973769e-01 4.63617430e-01 2.21188933e-01] [8.61643661e-01 3.98026231e-01 2.21188933e-01] [5.36382570e-01 1.38356339e-01 2.21188933e-01] [1.30284097e-01 9.35307103e-01 6.12144400e-01] [6.46928973e-02 1.94976994e-01 6.12144400e-01] [8.05023006e-01 8.69715903e-01 6.12144400e-01] [2.68640436e-01 7.96950763e-01 5.54522267e-01] [5.28310327e-01 7.31359564e-01 5.54522267e-01] [2.03049237e-01 4.71689673e-01 5.54522267e-01] [7.96950763e-01 2.68640436e-01 9.45477733e-01] [7.31359564e-01 5.28310327e-01 9.45477733e-01] [4.71689673e-01 2.03049237e-01 9.45477733e-01] [9.35307103e-01 1.30284097e-01 8.87855600e-01] [1.94976994e-01 6.46928973e-02 8.87855600e-01] [8.69715903e-01 8.05023006e-01 8.87855600e-01] [5.36382570e-01 3.98026231e-01 7.21188933e-01] [6.01973769e-01 1.38356339e-01 7.21188933e-01] [8.61643661e-01 4.63617430e-01 7.21188933e-01] [3.98026231e-01 5.36382570e-01 7.78811067e-01] [1.38356339e-01 6.01973769e-01 7.78811067e-01] [4.63617430e-01 8.61643661e-01 7.78811067e-01] [2.03049237e-01 7.31359564e-01 5.45222666e-02] [2.68640436e-01 4.71689673e-01 5.45222666e-02] [5.28310327e-01 7.96950763e-01 5.45222666e-02] [6.46928973e-02 8.69715903e-01 1.12144400e-01] [8.05023006e-01 9.35307103e-01 1.12144400e-01] [1.30284097e-01 1.94976994e-01 1.12144400e-01] [8.69715903e-01 6.46928973e-02 3.87855600e-01] [9.35307103e-01 8.05023006e-01 3.87855600e-01] [1.94976994e-01 1.30284097e-01 3.87855600e-01] [7.31359564e-01 2.03049237e-01 4.45477733e-01] [4.71689673e-01 2.68640436e-01 4.45477733e-01] [7.96950763e-01 5.28310327e-01 4.45477733e-01] [5.75084340e-01 8.29345572e-01 2.84035035e-01] [1.70654428e-01 7.45738768e-01 2.84035035e-01] [2.54261232e-01 4.24915660e-01 2.84035035e-01] [8.29345572e-01 5.75084340e-01 2.15964965e-01] [7.45738768e-01 1.70654428e-01 2.15964965e-01] [4.24915660e-01 2.54261232e-01 2.15964965e-01] [2.41751007e-01 1.62678905e-01 6.17368368e-01] [8.37321095e-01 7.90721018e-02 6.17368368e-01] [9.20927898e-01 7.58248993e-01 6.17368368e-01] [4.96012239e-01 9.08417674e-01 5.49298298e-01] [4.12405435e-01 5.03987761e-01 5.49298298e-01] [9.15823262e-02 5.87594565e-01 5.49298298e-01] [9.08417674e-01 4.96012239e-01 9.50701702e-01] [5.03987761e-01 4.12405435e-01 9.50701702e-01] [5.87594565e-01 9.15823262e-02 9.50701702e-01] [1.62678905e-01 2.41751007e-01 8.82631632e-01] [7.90721018e-02 8.37321095e-01 8.82631632e-01] [7.58248993e-01 9.20927898e-01 8.82631632e-01] [4.24915660e-01 1.70654428e-01 7.15964965e-01] [8.29345572e-01 2.54261232e-01 7.15964965e-01] [7.45738768e-01 5.75084340e-01 7.15964965e-01] [1.70654428e-01 4.24915660e-01 7.84035035e-01] [2.54261232e-01 8.29345572e-01 7.84035035e-01] [5.75084340e-01 7.45738768e-01 7.84035035e-01] [9.15823262e-02 5.03987761e-01 4.92982984e-02] [4.96012239e-01 5.87594565e-01 4.92982984e-02] [4.12405435e-01 9.08417674e-01 4.92982984e-02] [8.37321095e-01 7.58248993e-01 1.17368368e-01] [9.20927898e-01 1.62678905e-01 1.17368368e-01] [2.41751007e-01 7.90721018e-02 1.17368368e-01] [7.58248993e-01 8.37321095e-01 3.82631632e-01] [1.62678905e-01 9.20927898e-01 3.82631632e-01] [7.90721018e-02 2.41751007e-01 3.82631632e-01] [5.03987761e-01 9.15823262e-02 4.50701702e-01] [5.87594565e-01 4.96012239e-01 4.50701702e-01] [9.08417674e-01 4.12405435e-01 4.50701702e-01]] cellpar = Cell([[8.27073615180859, -4.535341345333624e-17, -5.632602038497734e-16], [-4.135368075904293, 7.162667615464592, -1.2348047221850147e-15], [-2.9405069700657313e-15, -6.3032526607185674e-15, 29.213781443327928]]) forces = [[ 1.44988009e-30 2.51126598e-30 -1.53637400e-29] [ 2.89976018e-30 -1.59011266e-47 -1.97481757e-46] [ 5.07458032e-30 -2.51126598e-30 -1.28031167e-29] [ 2.53729016e-30 -1.88344949e-30 -1.28031167e-30] [ 1.72173261e-30 -4.70862372e-31 2.56062334e-30] [-2.03889388e-30 2.74669717e-30 3.52085709e-30] [ 4.53087528e-32 2.35431186e-31 6.40155835e-31] [ 3.80593524e-30 -4.08080722e-30 3.20077918e-30] [ 2.89976018e-30 -4.98829073e-45 2.30456101e-29] [-5.43705034e-30 6.90598145e-30 -1.28031167e-30] [-3.89655274e-30 4.23776134e-30 -1.25030437e-29] [-3.71531773e-30 -2.82517423e-30 -9.60233753e-31] [ 1.44988009e-30 2.51126598e-30 -1.53637400e-29] [ 2.89976018e-30 -1.59011266e-47 -1.97481757e-46] [ 5.07458032e-30 -2.51126598e-30 -1.53637400e-29] [ 7.24940045e-31 -1.25563299e-30 -5.12124668e-30] [ 1.44988009e-30 -7.95056329e-48 -9.87408787e-47] [-1.44988009e-30 2.51126598e-30 5.12124668e-30] [-6.54163233e-10 3.58999505e-27 4.45519414e-26] [ 3.27081616e-10 -5.66521978e-10 9.76637702e-26] [ 3.27081616e-10 5.66521978e-10 -1.42214831e-25] [-6.54163233e-10 3.58560033e-27 4.45503410e-26] [ 3.27081616e-10 -5.66521978e-10 9.76640102e-26] [ 3.27081616e-10 5.66521978e-10 -1.42220433e-25] [-6.54163233e-10 3.59030896e-27 4.45490607e-26] [ 3.27081616e-10 -5.66521978e-10 9.76659307e-26] [ 3.27081616e-10 5.66521978e-10 -1.42214351e-25] [ 6.54163233e-10 -3.58936723e-27 -4.45516213e-26] [-3.27081616e-10 5.66521978e-10 -9.76637702e-26] [-3.27081616e-10 -5.66521978e-10 1.42216912e-25] [ 6.54163233e-10 -3.58622815e-27 -4.45516213e-26] [-3.27081616e-10 5.66521978e-10 -9.76588890e-26] [-3.27081616e-10 -5.66521978e-10 1.42207950e-25] [ 6.54163233e-10 -3.58873942e-27 -4.45495408e-26] [-3.27081616e-10 5.66521978e-10 -9.76608094e-26] [-3.27081616e-10 -5.66521978e-10 1.42216592e-25] [-2.47838586e-09 1.23955295e-09 -1.86854059e-09] [ 1.65708585e-10 -2.76612160e-09 -1.86854059e-09] [ 2.31267728e-09 1.52656864e-09 -1.86854059e-09] [ 2.31267728e-09 -1.52656864e-09 1.86854059e-09] [-2.47838586e-09 -1.23955295e-09 1.86854059e-09] [ 1.65708585e-10 2.76612160e-09 1.86854059e-09] [-2.47838586e-09 1.23955295e-09 -1.86854059e-09] [ 1.65708585e-10 -2.76612160e-09 -1.86854059e-09] [ 2.31267728e-09 1.52656864e-09 -1.86854059e-09] [ 2.31267728e-09 -1.52656864e-09 1.86854059e-09] [-2.47838586e-09 -1.23955295e-09 1.86854059e-09] [ 1.65708585e-10 2.76612160e-09 1.86854059e-09] [-2.47838586e-09 1.23955295e-09 -1.86854059e-09] [ 1.65708585e-10 -2.76612160e-09 -1.86854059e-09] [ 2.31267728e-09 1.52656864e-09 -1.86854059e-09] [ 2.31267728e-09 -1.52656864e-09 1.86854059e-09] [-2.47838586e-09 -1.23955295e-09 1.86854059e-09] [ 1.65708585e-10 2.76612160e-09 1.86854059e-09] [ 2.47838586e-09 -1.23955295e-09 1.86854059e-09] [-1.65708585e-10 2.76612160e-09 1.86854059e-09] [-2.31267728e-09 -1.52656864e-09 1.86854059e-09] [-2.31267728e-09 1.52656864e-09 -1.86854059e-09] [ 2.47838586e-09 1.23955295e-09 -1.86854059e-09] [-1.65708585e-10 -2.76612160e-09 -1.86854059e-09] [ 2.47838586e-09 -1.23955295e-09 1.86854059e-09] [-1.65708585e-10 2.76612160e-09 1.86854059e-09] [-2.31267728e-09 -1.52656864e-09 1.86854059e-09] [-2.31267728e-09 1.52656864e-09 -1.86854059e-09] [ 2.47838586e-09 1.23955295e-09 -1.86854059e-09] [-1.65708585e-10 -2.76612160e-09 -1.86854059e-09] [ 2.47838586e-09 -1.23955295e-09 1.86854059e-09] [-1.65708585e-10 2.76612160e-09 1.86854059e-09] [-2.31267728e-09 -1.52656864e-09 1.86854059e-09] [-2.31267728e-09 1.52656864e-09 -1.86854059e-09] [ 2.47838586e-09 1.23955295e-09 -1.86854059e-09] [-1.65708585e-10 -2.76612160e-09 -1.86854059e-09] [-8.93894086e-10 -1.67763795e-09 -1.05637564e-09] [ 1.89982413e-09 6.46839880e-11 -1.05637564e-09] [-1.00593004e-09 1.61295396e-09 -1.05637564e-09] [-1.00593004e-09 -1.61295396e-09 1.05637564e-09] [-8.93894086e-10 1.67763795e-09 1.05637564e-09] [ 1.89982413e-09 -6.46839880e-11 1.05637564e-09] [-8.93894086e-10 -1.67763795e-09 -1.05637564e-09] [ 1.89982413e-09 6.46839880e-11 -1.05637564e-09] [-1.00593004e-09 1.61295396e-09 -1.05637564e-09] [-1.00593004e-09 -1.61295396e-09 1.05637564e-09] [-8.93894086e-10 1.67763795e-09 1.05637564e-09] [ 1.89982413e-09 -6.46839880e-11 1.05637564e-09] [-8.93894086e-10 -1.67763795e-09 -1.05637564e-09] [ 1.89982413e-09 6.46839880e-11 -1.05637564e-09] [-1.00593004e-09 1.61295396e-09 -1.05637564e-09] [-1.00593004e-09 -1.61295396e-09 1.05637564e-09] [-8.93894086e-10 1.67763795e-09 1.05637564e-09] [ 1.89982413e-09 -6.46839880e-11 1.05637564e-09] [ 8.93894086e-10 1.67763795e-09 1.05637564e-09] [-1.89982413e-09 -6.46839880e-11 1.05637564e-09] [ 1.00593004e-09 -1.61295396e-09 1.05637564e-09] [ 1.00593004e-09 1.61295396e-09 -1.05637564e-09] [ 8.93894086e-10 -1.67763795e-09 -1.05637564e-09] [-1.89982413e-09 6.46839880e-11 -1.05637564e-09] [ 8.93894086e-10 1.67763795e-09 1.05637564e-09] [-1.89982413e-09 -6.46839880e-11 1.05637564e-09] [ 1.00593004e-09 -1.61295396e-09 1.05637564e-09] [ 1.00593004e-09 1.61295396e-09 -1.05637564e-09] [ 8.93894086e-10 -1.67763795e-09 -1.05637564e-09] [-1.89982413e-09 6.46839880e-11 -1.05637564e-09] [ 8.93894086e-10 1.67763795e-09 1.05637564e-09] [-1.89982413e-09 -6.46839880e-11 1.05637564e-09] [ 1.00593004e-09 -1.61295396e-09 1.05637564e-09] [ 1.00593004e-09 1.61295396e-09 -1.05637564e-09] [ 8.93894086e-10 -1.67763795e-09 -1.05637564e-09] [-1.89982413e-09 6.46839880e-11 -1.05637564e-09]] stress = [ 9.20032354e-11 9.20032354e-11 -2.79764564e-11 1.85490849e-27 2.82663151e-26 -1.33818542e-26] energy per atom = -7.099281402152197 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0