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 12:14:16 -704.870468 3.883542 BFGS: 1 12:14:16 -711.021517 1.752717 BFGS: 2 12:14:17 -712.257473 0.380255 BFGS: 3 12:14:18 -712.300097 0.227427 BFGS: 4 12:14:18 -712.332726 0.196455 BFGS: 5 12:14:19 -712.353710 0.115407 BFGS: 6 12:14:19 -712.363473 0.098527 BFGS: 7 12:14:19 -712.365526 0.102695 BFGS: 8 12:14:20 -712.366650 0.104525 BFGS: 9 12:14:20 -712.368464 0.107729 BFGS: 10 12:14:21 -712.370662 0.111977 BFGS: 11 12:14:22 -712.372929 0.115682 BFGS: 12 12:14:22 -712.375415 0.117356 BFGS: 13 12:14:23 -712.379490 0.116233 BFGS: 14 12:14:23 -712.385961 0.133913 BFGS: 15 12:14:24 -712.392835 0.154110 BFGS: 16 12:14:24 -712.400024 0.157176 BFGS: 17 12:14:25 -712.407168 0.148151 BFGS: 18 12:14:25 -712.413870 0.130224 BFGS: 19 12:14:26 -712.419756 0.105599 BFGS: 20 12:14:26 -712.424513 0.075790 BFGS: 21 12:14:26 -712.427879 0.060498 BFGS: 22 12:14:27 -712.429640 0.066624 BFGS: 23 12:14:27 -712.430041 0.067635 BFGS: 24 12:14:28 -712.430568 0.067619 BFGS: 25 12:14:28 -712.430822 0.066693 BFGS: 26 12:14:29 -712.431021 0.065771 BFGS: 27 12:14:29 -712.431316 0.064834 BFGS: 28 12:14:29 -712.432002 0.063194 BFGS: 29 12:14:30 -712.433535 0.059713 BFGS: 30 12:14:30 -712.435778 0.075189 BFGS: 31 12:14:31 -712.438216 0.084968 BFGS: 32 12:14:31 -712.440767 0.087322 BFGS: 33 12:14:32 -712.443308 0.084011 BFGS: 34 12:14:32 -712.445709 0.076201 BFGS: 35 12:14:32 -712.447843 0.064702 BFGS: 36 12:14:33 -712.449588 0.050056 BFGS: 37 12:14:33 -712.450836 0.032493 BFGS: 38 12:14:34 -712.451475 0.011630 BFGS: 39 12:14:34 -712.451532 0.002186 BFGS: 40 12:14:35 -712.451534 0.001001 BFGS: 41 12:14:35 -712.451535 0.000031 BFGS: 42 12:14:36 -712.451535 0.000006 BFGS: 43 12:14:36 -712.451535 0.000002 BFGS: 44 12:14:37 -712.451535 0.000001 BFGS: 45 12:14:37 -712.451535 0.000000 BFGS: 46 12:14:38 -712.451535 0.000000 BFGS: 47 12:14:38 -712.451535 0.000000 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