element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ehlm_jl Parameter names: ['a', 'c/a', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.6843', '0.76587768', '0.2237774', '0.35420301', '0.57514246', '0.83241333', '0.30986443', '0.64262486', '0.71124247', '0.92818404', '0.1588462'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.2237774 0.7237774 0. ] [0.57514246 0.07514246 0.83241333] [0.71124247 0.92818404 0.1588462 ] [0.35420301 0. 0.25 ] [0.30986443 0.80986443 0.64262486]] spacegroup = 140 cell = [[13.6843, 0, 0], [0, 13.6843, 0], [0, 0, 10.4805]] ========================================= Step Time Energy fmax BFGS: 0 19:02:05 -704.870468 3.8835 BFGS: 1 19:02:05 -711.021517 1.7527 BFGS: 2 19:02:06 -712.257473 0.3803 BFGS: 3 19:02:06 -712.300097 0.2274 BFGS: 4 19:02:08 -712.332726 0.1965 BFGS: 5 19:02:09 -712.353710 0.1154 BFGS: 6 19:02:12 -712.363473 0.0985 BFGS: 7 19:02:15 -712.365526 0.1027 BFGS: 8 19:02:21 -712.366650 0.1045 BFGS: 9 19:02:25 -712.368464 0.1077 BFGS: 10 19:02:27 -712.370662 0.1120 BFGS: 11 19:02:32 -712.372929 0.1157 BFGS: 12 19:02:36 -712.375415 0.1174 BFGS: 13 19:02:39 -712.379490 0.1162 BFGS: 14 19:02:42 -712.385961 0.1339 BFGS: 15 19:02:45 -712.392835 0.1541 BFGS: 16 19:02:47 -712.400024 0.1572 BFGS: 17 19:02:51 -712.407168 0.1482 BFGS: 18 19:02:53 -712.413870 0.1302 BFGS: 19 19:02:55 -712.419756 0.1056 BFGS: 20 19:03:00 -712.424513 0.0758 BFGS: 21 19:03:03 -712.427879 0.0605 BFGS: 22 19:03:06 -712.429640 0.0666 BFGS: 23 19:03:09 -712.430041 0.0676 BFGS: 24 19:03:12 -712.430568 0.0676 BFGS: 25 19:03:13 -712.430822 0.0667 BFGS: 26 19:03:16 -712.431021 0.0658 BFGS: 27 19:03:17 -712.431316 0.0648 BFGS: 28 19:03:20 -712.432002 0.0632 BFGS: 29 19:03:22 -712.433535 0.0597 BFGS: 30 19:03:23 -712.435778 0.0752 BFGS: 31 19:03:25 -712.438216 0.0850 BFGS: 32 19:03:28 -712.440767 0.0873 BFGS: 33 19:03:30 -712.443308 0.0840 BFGS: 34 19:03:31 -712.445709 0.0762 BFGS: 35 19:03:34 -712.447843 0.0647 BFGS: 36 19:03:37 -712.449588 0.0501 BFGS: 37 19:03:40 -712.450836 0.0325 BFGS: 38 19:03:43 -712.451475 0.0116 BFGS: 39 19:03:45 -712.451532 0.0022 BFGS: 40 19:03:49 -712.451534 0.0010 BFGS: 41 19:03:54 -712.451535 0.0000 BFGS: 42 19:03:54 -712.451535 0.0000 BFGS: 43 19:03:56 -712.451535 0.0000 BFGS: 44 19:03:56 -712.451535 0.0000 BFGS: 45 19:03:56 -712.451535 0.0000 BFGS: 46 19:03:56 -712.451535 0.0000 BFGS: 47 19:03:56 -712.451535 0.0000 Minimization converged after 47 steps. Maximum force component: 2.2638707039644026e-09 eV/Angstrom Maximum stress component: 1.2712349353051627e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.18690004e-01 7.18690004e-01 3.68961144e-34] [7.81309996e-01 2.81309996e-01 1.10688343e-34] [2.81309996e-01 2.18690004e-01 1.29136401e-34] [7.18690004e-01 7.81309996e-01 0.00000000e+00] [7.81309996e-01 7.18690004e-01 5.00000000e-01] [2.18690004e-01 2.81309996e-01 5.00000000e-01] [7.18690004e-01 2.18690004e-01 5.00000000e-01] [2.81309996e-01 7.81309996e-01 5.00000000e-01] [5.74077481e-01 7.40774809e-02 8.24705339e-01] [4.25922519e-01 9.25922519e-01 8.24705339e-01] [9.25922519e-01 5.74077481e-01 8.24705339e-01] [7.40774809e-02 4.25922519e-01 8.24705339e-01] [4.25922519e-01 7.40774809e-02 6.75294661e-01] [5.74077481e-01 9.25922519e-01 6.75294661e-01] [7.40774809e-02 5.74077481e-01 6.75294661e-01] [9.25922519e-01 4.25922519e-01 6.75294661e-01] [7.40774809e-02 5.74077481e-01 3.24705339e-01] [9.25922519e-01 4.25922519e-01 3.24705339e-01] [4.25922519e-01 7.40774809e-02 3.24705339e-01] [5.74077481e-01 9.25922519e-01 3.24705339e-01] [9.25922519e-01 5.74077481e-01 1.75294661e-01] [7.40774809e-02 4.25922519e-01 1.75294661e-01] [5.74077481e-01 7.40774809e-02 1.75294661e-01] [4.25922519e-01 9.25922519e-01 1.75294661e-01] [7.07069155e-01 9.25441394e-01 1.64708266e-01] [2.92930845e-01 7.45586056e-02 1.64708266e-01] [7.45586056e-02 7.07069155e-01 1.64708266e-01] [9.25441394e-01 2.92930845e-01 1.64708266e-01] [2.92930845e-01 9.25441394e-01 3.35291734e-01] [7.07069155e-01 7.45586056e-02 3.35291734e-01] [9.25441394e-01 7.07069155e-01 3.35291734e-01] [7.45586056e-02 2.92930845e-01 3.35291734e-01] [2.07069155e-01 4.25441394e-01 6.64708266e-01] [7.92930845e-01 5.74558606e-01 6.64708266e-01] [5.74558606e-01 2.07069155e-01 6.64708266e-01] [4.25441394e-01 7.92930845e-01 6.64708266e-01] [7.92930845e-01 4.25441394e-01 8.35291734e-01] [2.07069155e-01 5.74558606e-01 8.35291734e-01] [4.25441394e-01 2.07069155e-01 8.35291734e-01] [5.74558606e-01 7.92930845e-01 8.35291734e-01] [2.92930845e-01 7.45586056e-02 8.35291734e-01] [7.07069155e-01 9.25441394e-01 8.35291734e-01] [9.25441394e-01 2.92930845e-01 8.35291734e-01] [7.45586056e-02 7.07069155e-01 8.35291734e-01] [7.07069155e-01 7.45586056e-02 6.64708266e-01] [2.92930845e-01 9.25441394e-01 6.64708266e-01] [7.45586056e-02 2.92930845e-01 6.64708266e-01] [9.25441394e-01 7.07069155e-01 6.64708266e-01] [7.92930845e-01 5.74558606e-01 3.35291734e-01] [2.07069155e-01 4.25441394e-01 3.35291734e-01] [4.25441394e-01 7.92930845e-01 3.35291734e-01] [5.74558606e-01 2.07069155e-01 3.35291734e-01] [2.07069155e-01 5.74558606e-01 1.64708266e-01] [7.92930845e-01 4.25441394e-01 1.64708266e-01] [5.74558606e-01 7.92930845e-01 1.64708266e-01] [4.25441394e-01 2.07069155e-01 1.64708266e-01] [3.53834509e-01 1.53509585e-33 2.50000000e-01] [6.46165491e-01 1.53509585e-33 2.50000000e-01] [0.00000000e+00 3.53834509e-01 2.50000000e-01] [0.00000000e+00 6.46165491e-01 2.50000000e-01] [8.53834509e-01 5.00000000e-01 7.50000000e-01] [1.46165491e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 8.53834509e-01 7.50000000e-01] [5.00000000e-01 1.46165491e-01 7.50000000e-01] [6.46165491e-01 0.00000000e+00 7.50000000e-01] [3.53834509e-01 0.00000000e+00 7.50000000e-01] [1.43326790e-33 6.46165491e-01 7.50000000e-01] [1.43328339e-33 3.53834509e-01 7.50000000e-01] [1.46165491e-01 5.00000000e-01 2.50000000e-01] [8.53834509e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.46165491e-01 2.50000000e-01] [5.00000000e-01 8.53834509e-01 2.50000000e-01] [3.09859841e-01 8.09859841e-01 6.43417730e-01] [6.90140159e-01 1.90140159e-01 6.43417730e-01] [1.90140159e-01 3.09859841e-01 6.43417730e-01] [8.09859841e-01 6.90140159e-01 6.43417730e-01] [6.90140159e-01 8.09859841e-01 8.56582270e-01] [3.09859841e-01 1.90140159e-01 8.56582270e-01] [8.09859841e-01 3.09859841e-01 8.56582270e-01] [1.90140159e-01 6.90140159e-01 8.56582270e-01] [8.09859841e-01 3.09859841e-01 1.43417730e-01] [1.90140159e-01 6.90140159e-01 1.43417730e-01] [6.90140159e-01 8.09859841e-01 1.43417730e-01] [3.09859841e-01 1.90140159e-01 1.43417730e-01] [1.90140159e-01 3.09859841e-01 3.56582270e-01] [8.09859841e-01 6.90140159e-01 3.56582270e-01] [3.09859841e-01 8.09859841e-01 3.56582270e-01] [6.90140159e-01 1.90140159e-01 3.56582270e-01]] cellpar = Cell([[13.800590607021684, 4.142383059885946e-36, -1.4552573474915145e-31], [3.803642441336596e-36, 13.800590607021682, -6.955781443879523e-18], [2.6820177212679776e-32, -5.27778495105294e-18, 10.439743990333962]]) forces = [[-1.70105412e-30 -4.50779343e-30 4.37511251e-30] [ 2.04126495e-30 2.61537072e-30 -3.08831471e-30] [ 3.40210825e-31 -2.55158119e-30 1.00370228e-29] [ 1.19073789e-30 2.38147577e-30 1.54415736e-30] [ 2.04126495e-30 -3.40210825e-31 1.71473251e-49] [ 6.80421650e-31 -5.20429777e-49 1.02943824e-30] [ 6.80421650e-31 4.76295155e-30 4.11775295e-30] [-3.99747719e-30 3.74231907e-30 8.23550589e-30] [ 5.02795048e-10 5.02795048e-10 -2.53419043e-28] [-5.02795048e-10 -5.02795048e-10 2.53419043e-28] [-5.02795048e-10 5.02795048e-10 -2.53419043e-28] [ 5.02795048e-10 -5.02795048e-10 2.53419043e-28] [-5.02795048e-10 5.02795048e-10 -2.53419043e-28] [ 5.02795048e-10 -5.02795048e-10 2.53419043e-28] [ 5.02795048e-10 5.02795048e-10 -2.53419043e-28] [-5.02795048e-10 -5.02795048e-10 2.53419043e-28] [ 2.26387070e-09 2.26387070e-09 1.86485311e-09] [-2.26387070e-09 -2.26387070e-09 1.86485311e-09] [-2.26387070e-09 2.26387070e-09 1.86485311e-09] [ 2.26387070e-09 -2.26387070e-09 1.86485311e-09] [-2.26387070e-09 2.26387070e-09 -1.86485311e-09] [ 2.26387070e-09 -2.26387070e-09 -1.86485311e-09] [ 2.26387070e-09 2.26387070e-09 -1.86485311e-09] [-2.26387070e-09 -2.26387070e-09 -1.86485311e-09] [ 2.26387070e-09 2.26387070e-09 1.86485311e-09] [-2.26387070e-09 -2.26387070e-09 1.86485311e-09] [-2.26387070e-09 2.26387070e-09 1.86485311e-09] [ 2.26387070e-09 -2.26387070e-09 1.86485311e-09] [-2.26387070e-09 2.26387070e-09 -1.86485311e-09] [ 2.26387070e-09 -2.26387070e-09 -1.86485311e-09] [ 2.26387070e-09 2.26387070e-09 -1.86485311e-09] [-2.26387070e-09 -2.26387070e-09 -1.86485311e-09] [-5.38831784e-10 -6.47898602e-10 7.42035103e-10] [ 5.38831784e-10 6.47898602e-10 7.42035103e-10] [ 6.47898602e-10 -5.38831784e-10 7.42035103e-10] [-6.47898602e-10 5.38831784e-10 7.42035103e-10] [ 5.38831784e-10 -6.47898602e-10 -7.42035103e-10] [-5.38831784e-10 6.47898602e-10 -7.42035103e-10] [-6.47898602e-10 -5.38831784e-10 -7.42035103e-10] [ 6.47898602e-10 5.38831784e-10 -7.42035103e-10] [-5.38831784e-10 -6.47898602e-10 7.42035103e-10] [ 5.38831784e-10 6.47898602e-10 7.42035103e-10] [ 6.47898602e-10 -5.38831784e-10 7.42035103e-10] [-6.47898602e-10 5.38831784e-10 7.42035103e-10] [ 5.38831784e-10 -6.47898602e-10 -7.42035103e-10] [-5.38831784e-10 6.47898602e-10 -7.42035103e-10] [-6.47898602e-10 -5.38831784e-10 -7.42035103e-10] [ 6.47898602e-10 5.38831784e-10 -7.42035103e-10] [ 5.38831784e-10 6.47898602e-10 -7.42035103e-10] [-5.38831784e-10 -6.47898602e-10 -7.42035103e-10] [-6.47898602e-10 5.38831784e-10 -7.42035103e-10] [ 6.47898602e-10 -5.38831784e-10 -7.42035103e-10] [-5.38831784e-10 6.47898602e-10 7.42035103e-10] [ 5.38831784e-10 -6.47898602e-10 7.42035103e-10] [ 6.47898602e-10 5.38831784e-10 7.42035103e-10] [-6.47898602e-10 -5.38831784e-10 7.42035103e-10] [ 5.38831784e-10 6.47898602e-10 -7.42035103e-10] [-5.38831784e-10 -6.47898602e-10 -7.42035103e-10] [-6.47898602e-10 5.38831784e-10 -7.42035103e-10] [ 6.47898602e-10 -5.38831784e-10 -7.42035103e-10] [-5.38831784e-10 6.47898602e-10 7.42035103e-10] [ 5.38831784e-10 -6.47898602e-10 7.42035103e-10] [ 6.47898602e-10 5.38831784e-10 7.42035103e-10] [-6.47898602e-10 -5.38831784e-10 7.42035103e-10] [ 7.73743986e-10 2.32376978e-46 -2.57359559e-31] [-7.73743986e-10 6.80421650e-31 5.14719118e-31] [ 2.04126495e-30 7.73743986e-10 -3.90497598e-28] [-1.36084330e-30 -7.73743986e-10 3.89982879e-28] [ 7.73743986e-10 -8.50527062e-32 -8.15904657e-42] [-7.73743986e-10 -4.25263531e-31 1.02943824e-30] [-1.36084330e-30 7.73743986e-10 -3.91140997e-28] [-2.13255037e-46 -7.73743986e-10 3.89982879e-28] [-7.73743986e-10 6.80421650e-31 -2.57359559e-31] [ 7.73743986e-10 -6.80421650e-31 -8.15904627e-42] [-2.13255037e-46 -7.73743986e-10 3.89982879e-28] [-6.80421650e-31 7.73743986e-10 -3.89468160e-28] [-7.73743986e-10 2.72168660e-30 8.15904524e-42] [ 7.73743986e-10 -2.55158119e-31 -8.15904648e-42] [-6.80421650e-31 -7.73743986e-10 3.90079389e-28] [ 2.13255037e-46 7.73743986e-10 -3.88953441e-28] [-5.37218671e-10 -5.37218671e-10 1.19732707e-09] [ 5.37218671e-10 5.37218671e-10 1.19732707e-09] [ 5.37218671e-10 -5.37218671e-10 1.19732707e-09] [-5.37218671e-10 5.37218671e-10 1.19732707e-09] [ 5.37218671e-10 -5.37218671e-10 -1.19732707e-09] [-5.37218671e-10 5.37218671e-10 -1.19732707e-09] [-5.37218671e-10 -5.37218671e-10 -1.19732707e-09] [ 5.37218671e-10 5.37218671e-10 -1.19732707e-09] [-5.37218671e-10 -5.37218671e-10 1.19732707e-09] [ 5.37218671e-10 5.37218671e-10 1.19732707e-09] [ 5.37218671e-10 -5.37218671e-10 1.19732707e-09] [-5.37218671e-10 5.37218671e-10 1.19732707e-09] [ 5.37218671e-10 -5.37218671e-10 -1.19732707e-09] [-5.37218671e-10 5.37218671e-10 -1.19732707e-09] [-5.37218671e-10 -5.37218671e-10 -1.19732707e-09] [ 5.37218671e-10 5.37218671e-10 -1.19732707e-09]] stress = [ 1.27123494e-11 1.27123494e-11 -5.90325940e-13 1.67682452e-28 -3.42210184e-34 1.25198046e-49] energy per atom = -7.421370158581493 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0