element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF96_227_cf_e Parameter names: ['a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.289', '0.060414581', '0.2479451'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.8770549 0. 0. ] [0.18541458 0.18541458 0.18541458]] spacegroup = 227 cell = [[15.289, 0, 0], [0, 15.289, 0], [0, 0, 15.289]] ========================================= Step Time Energy fmax BFGS: 0 15:55:11 -817.371291 3.739449 BFGS: 1 15:55:11 -824.776775 1.336292 BFGS: 2 15:55:11 -825.804033 0.241382 BFGS: 3 15:55:11 -825.815385 0.246471 BFGS: 4 15:55:11 -825.818497 0.245374 BFGS: 5 15:55:12 -825.848081 0.229186 BFGS: 6 15:55:12 -825.874402 0.250801 BFGS: 7 15:55:12 -825.899970 0.285583 BFGS: 8 15:55:13 -825.924804 0.296437 BFGS: 9 15:55:13 -825.948456 0.290695 BFGS: 10 15:55:14 -825.970397 0.272882 BFGS: 11 15:55:14 -825.990127 0.246066 BFGS: 12 15:55:14 -826.007196 0.212231 BFGS: 13 15:55:14 -826.021136 0.172218 BFGS: 14 15:55:14 -826.031648 0.126265 BFGS: 15 15:55:14 -826.038408 0.074568 BFGS: 16 15:55:15 -826.041088 0.015772 BFGS: 17 15:55:15 -826.041128 0.006125 BFGS: 18 15:55:15 -826.041136 0.002106 BFGS: 19 15:55:15 -826.041139 0.000133 BFGS: 20 15:55:16 -826.041139 0.000055 BFGS: 21 15:55:16 -826.041139 0.000003 BFGS: 22 15:55:16 -826.041139 0.000000 BFGS: 23 15:55:16 -826.041139 0.000000 Minimization converged after 23 steps. Maximum force component: 9.289732496437214e-11 eV/Angstrom Maximum stress component: 4.794578868408854e-12 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 = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [8.82587999e-01 5.80926431e-17 5.80926431e-17] [1.17412001e-01 5.00000000e-01 5.00000000e-01] [6.17412001e-01 5.00000000e-01 5.80926431e-17] [3.82587999e-01 5.80926431e-17 5.00000000e-01] [0.00000000e+00 8.82587999e-01 5.80926431e-17] [5.00000000e-01 1.17412001e-01 5.00000000e-01] [0.00000000e+00 6.17412001e-01 5.00000000e-01] [5.00000000e-01 3.82587999e-01 5.80926431e-17] [3.21515838e-33 5.80926431e-17 8.82587999e-01] [5.00000000e-01 5.00000000e-01 1.17412001e-01] [5.00000000e-01 5.80926431e-17 6.17412001e-01] [4.14227109e-33 5.00000000e-01 3.82587999e-01] [7.50000000e-01 1.32587999e-01 7.50000000e-01] [2.50000000e-01 3.67412001e-01 2.50000000e-01] [2.50000000e-01 8.67412001e-01 7.50000000e-01] [7.50000000e-01 6.32587999e-01 2.50000000e-01] [6.32587999e-01 2.50000000e-01 7.50000000e-01] [8.67412001e-01 7.50000000e-01 2.50000000e-01] [3.67412001e-01 2.50000000e-01 2.50000000e-01] [1.32587999e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 8.67412001e-01] [2.50000000e-01 7.50000000e-01 6.32587999e-01] [7.50000000e-01 7.50000000e-01 1.32587999e-01] [2.50000000e-01 2.50000000e-01 3.67412001e-01] [6.32587999e-01 7.50000000e-01 2.50000000e-01] [8.67412001e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.32587999e-01 7.50000000e-01] [7.50000000e-01 8.67412001e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.32587999e-01] [2.50000000e-01 7.50000000e-01 8.67412001e-01] [3.74425063e-34 3.82587999e-01 5.00000000e-01] [5.00000000e-01 6.17412001e-01 5.80926431e-17] [6.17412001e-01 5.80926431e-17 5.00000000e-01] [3.82587999e-01 5.00000000e-01 5.80926431e-17] [5.00000000e-01 5.80926431e-17 3.82587999e-01] [0.00000000e+00 5.00000000e-01 6.17412001e-01] [8.82587999e-01 5.00000000e-01 5.00000000e-01] [1.17412001e-01 5.80926431e-17 5.80926431e-17] [2.60383979e-33 1.17412001e-01 5.80926431e-17] [5.00000000e-01 8.82587999e-01 5.00000000e-01] [3.67412001e-01 7.50000000e-01 7.50000000e-01] [1.32587999e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 3.67412001e-01] [2.50000000e-01 2.50000000e-01 1.32587999e-01] [2.50000000e-01 1.32587999e-01 2.50000000e-01] [7.50000000e-01 3.67412001e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 8.82587999e-01] [0.00000000e+00 5.80926431e-17 1.17412001e-01] [1.84408275e-01 1.84408275e-01 1.84408275e-01] [8.15591725e-01 3.15591725e-01 6.84408275e-01] [3.15591725e-01 6.84408275e-01 8.15591725e-01] [6.84408275e-01 8.15591725e-01 3.15591725e-01] [9.34408275e-01 4.34408275e-01 5.65591725e-01] [6.55917255e-02 6.55917255e-02 6.55917255e-02] [4.34408275e-01 5.65591725e-01 9.34408275e-01] [5.65591725e-01 9.34408275e-01 4.34408275e-01] [4.34408275e-01 9.34408275e-01 5.65591725e-01] [9.34408275e-01 5.65591725e-01 4.34408275e-01] [5.65591725e-01 4.34408275e-01 9.34408275e-01] [3.15591725e-01 8.15591725e-01 6.84408275e-01] [8.15591725e-01 6.84408275e-01 3.15591725e-01] [6.84408275e-01 3.15591725e-01 8.15591725e-01] [1.84408275e-01 6.84408275e-01 6.84408275e-01] [8.15591725e-01 8.15591725e-01 1.84408275e-01] [3.15591725e-01 1.84408275e-01 3.15591725e-01] [9.34408275e-01 9.34408275e-01 6.55917255e-02] [6.55917255e-02 5.65591725e-01 5.65591725e-01] [4.34408275e-01 6.55917255e-02 4.34408275e-01] [4.34408275e-01 4.34408275e-01 6.55917255e-02] [9.34408275e-01 6.55917255e-02 9.34408275e-01] [3.15591725e-01 3.15591725e-01 1.84408275e-01] [8.15591725e-01 1.84408275e-01 8.15591725e-01] [6.84408275e-01 1.84408275e-01 6.84408275e-01] [1.84408275e-01 8.15591725e-01 8.15591725e-01] [5.65591725e-01 6.55917255e-02 5.65591725e-01] [6.55917255e-02 9.34408275e-01 9.34408275e-01] [6.55917255e-02 4.34408275e-01 4.34408275e-01] [1.84408275e-01 3.15591725e-01 3.15591725e-01] [6.84408275e-01 6.84408275e-01 1.84408275e-01] [5.65591725e-01 5.65591725e-01 6.55917255e-02]] cellpar = Cell([[15.384161010760717, -3.016634097146506e-32, 1.5701946058035716e-33], [1.3603067313017559e-32, 15.384161010760717, -2.464189637982924e-18], [1.0620592969242016e-33, -2.4641896379829455e-18, 15.384161010760717]]) forces = [[-3.79248849e-31 -6.32081416e-31 -8.84913982e-31] [-7.58497699e-31 -2.52832566e-31 1.01133027e-30] [-4.42456991e-31 -3.16040708e-31 1.83303611e-30] [ 4.42456991e-31 -3.06559487e-30 2.02266053e-30] [-8.21705840e-31 1.89624425e-31 8.84913982e-31] [-2.52832566e-31 -1.26416283e-31 -5.05665133e-31] [ 6.32081416e-31 1.26416283e-30 -1.01133027e-30] [-5.37269203e-31 -2.13327478e-31 3.47644779e-31] [-1.01133027e-30 -3.79248849e-31 6.32081416e-31] [-1.39057911e-30 8.84913982e-31 1.13774655e-30] [-1.88651956e-64 -2.52832566e-31 5.05665133e-31] [-5.05665133e-31 2.52832566e-31 -5.05665133e-31] [-5.68873274e-31 -3.79248849e-31 -2.52832566e-31] [-4.74061062e-31 3.31842743e-30 -2.52832566e-31] [ 5.68873274e-31 1.26416283e-31 -6.63685486e-31] [-6.32081416e-31 -2.52832566e-31 -1.26416283e-31] [ 7.49347678e-11 -2.29129513e-30 -2.52832566e-31] [-7.49347678e-11 -3.79248849e-30 2.97078265e-30] [-7.49347678e-11 6.95289557e-31 1.95945239e-30] [ 7.49347678e-11 -8.84913982e-31 1.58020354e-30] [-2.14907681e-30 7.49347678e-11 -1.08650840e-29] [ 1.01133027e-30 -7.49347678e-11 1.24610896e-29] [ 2.02266053e-30 -7.49347678e-11 1.06438555e-29] [ 7.58497699e-31 7.49347678e-11 -1.23188713e-29] [-1.51699540e-30 -1.21924550e-29 7.49347678e-11] [ 7.90101770e-31 1.16235817e-29 -7.49347678e-11] [-3.79248849e-31 1.32037853e-29 -7.49347678e-11] [ 1.23255876e-30 -1.22556631e-29 7.49347678e-11] [ 4.42456991e-31 7.49347678e-11 -1.18687602e-29] [-2.68634602e-31 -7.49347678e-11 1.22240591e-29] [ 1.43798522e-30 -7.49347678e-11 1.08334800e-29] [-8.21705840e-31 7.49347678e-11 -1.20660387e-29] [ 7.49347678e-11 1.17330113e-30 2.92337655e-31] [-7.49347678e-11 -2.40190938e-30 -9.79726194e-31] [-7.49347678e-11 5.37269203e-31 -1.32737097e-30] [ 7.49347678e-11 2.57573177e-30 -2.63893991e-30] [-4.42456991e-31 1.39938870e-29 -7.49347678e-11] [-2.71795009e-30 -1.10389064e-29 7.49347678e-11] [-1.42218319e-30 -1.06596576e-29 7.49347678e-11] [-2.38610734e-30 1.37094504e-29 -7.49347678e-11] [ 7.49347678e-11 -5.37269203e-31 1.10614248e-30] [-7.49347678e-11 3.95050885e-31 2.90757451e-30] [-6.47883451e-31 7.49347678e-11 -1.38674708e-29] [-1.89624425e-30 -7.49347678e-11 9.12686014e-30] [-6.00477345e-31 -1.50210193e-29 7.49347678e-11] [-2.00685849e-30 1.10231044e-29 -7.49347678e-11] [ 1.62760965e-30 7.49347678e-11 -1.19396224e-29] [-1.26416283e-30 -7.49347678e-11 8.96883979e-30] [-7.49347678e-11 -7.26893628e-31 5.68873274e-31] [ 7.49347678e-11 1.01133027e-30 -7.58497699e-31] [ 5.17318863e-45 -1.28067591e-29 7.49347678e-11] [ 1.89624425e-30 1.21292469e-29 -7.49347678e-11] [ 7.49347678e-11 3.16040708e-31 3.30855116e-30] [-7.49347678e-11 1.76982796e-30 2.52832566e-31] [-6.63685486e-31 -7.49347678e-11 1.42783237e-29] [ 1.76982796e-30 7.49347678e-11 -1.11179166e-29] [-7.49347678e-11 -7.58497699e-31 -2.21228495e-30] [ 7.49347678e-11 2.21228495e-30 2.02266053e-30] [ 3.16040708e-31 1.12759370e-29 -7.49347678e-11] [ 1.07453841e-30 -1.44995522e-29 7.49347678e-11] [ 6.63685486e-31 7.49347678e-11 -1.12127288e-29] [-2.65474195e-30 -7.49347678e-11 1.41519074e-29] [ 1.26416283e-31 -1.35198260e-29 7.49347678e-11] [ 9.48122124e-32 1.29193486e-29 -7.49347678e-11] [-9.28973250e-11 -9.28973250e-11 -9.28973250e-11] [ 9.28973250e-11 9.28973250e-11 -9.28973250e-11] [ 9.28973250e-11 -9.28973250e-11 9.28973250e-11] [-9.28973250e-11 9.28973250e-11 9.28973250e-11] [-9.28973250e-11 -9.28973250e-11 9.28973250e-11] [ 9.28973250e-11 9.28973250e-11 9.28973250e-11] [-9.28973250e-11 9.28973250e-11 -9.28973250e-11] [ 9.28973250e-11 -9.28973250e-11 -9.28973250e-11] [-9.28973250e-11 -9.28973250e-11 9.28973250e-11] [-9.28973250e-11 9.28973250e-11 -9.28973250e-11] [ 9.28973250e-11 -9.28973250e-11 -9.28973250e-11] [ 9.28973250e-11 9.28973250e-11 -9.28973250e-11] [ 9.28973250e-11 -9.28973250e-11 9.28973250e-11] [-9.28973250e-11 9.28973250e-11 9.28973250e-11] [-9.28973250e-11 -9.28973250e-11 -9.28973250e-11] [ 9.28973250e-11 9.28973250e-11 -9.28973250e-11] [ 9.28973250e-11 -9.28973250e-11 9.28973250e-11] [-9.28973250e-11 -9.28973250e-11 9.28973250e-11] [ 9.28973250e-11 9.28973250e-11 9.28973250e-11] [-9.28973250e-11 9.28973250e-11 -9.28973250e-11] [-9.28973250e-11 -9.28973250e-11 9.28973250e-11] [-9.28973250e-11 9.28973250e-11 -9.28973250e-11] [ 9.28973250e-11 9.28973250e-11 -9.28973250e-11] [ 9.28973250e-11 -9.28973250e-11 9.28973250e-11] [-9.28973250e-11 -9.28973250e-11 -9.28973250e-11] [-9.28973250e-11 9.28973250e-11 9.28973250e-11] [ 9.28973250e-11 9.28973250e-11 9.28973250e-11] [ 9.28973250e-11 -9.28973250e-11 -9.28973250e-11] [ 9.28973250e-11 -9.28973250e-11 -9.28973250e-11] [-9.28973250e-11 9.28973250e-11 9.28973250e-11] [-9.28973250e-11 -9.28973250e-11 -9.28973250e-11] [ 9.28973250e-11 9.28973250e-11 9.28973250e-11]] stress = [-4.79457887e-12 -4.79457887e-12 -4.79457887e-12 9.92604437e-30 -4.16641776e-34 -7.68573429e-51] energy per atom = -8.604595194335905 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0