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 16:17:09 -817.371291 3.739449 BFGS: 1 16:17:10 -824.776775 1.336292 BFGS: 2 16:17:10 -825.804033 0.241382 BFGS: 3 16:17:10 -825.815385 0.246471 BFGS: 4 16:17:10 -825.818497 0.245374 BFGS: 5 16:17:11 -825.848081 0.229186 BFGS: 6 16:17:11 -825.874402 0.250801 BFGS: 7 16:17:11 -825.899970 0.285583 BFGS: 8 16:17:11 -825.924804 0.296437 BFGS: 9 16:17:11 -825.948456 0.290695 BFGS: 10 16:17:11 -825.970397 0.272882 BFGS: 11 16:17:11 -825.990127 0.246066 BFGS: 12 16:17:11 -826.007196 0.212231 BFGS: 13 16:17:11 -826.021136 0.172218 BFGS: 14 16:17:11 -826.031648 0.126265 BFGS: 15 16:17:12 -826.038408 0.074568 BFGS: 16 16:17:12 -826.041088 0.015772 BFGS: 17 16:17:12 -826.041128 0.006125 BFGS: 18 16:17:12 -826.041136 0.002106 BFGS: 19 16:17:12 -826.041139 0.000133 BFGS: 20 16:17:12 -826.041139 0.000055 BFGS: 21 16:17:12 -826.041139 0.000003 BFGS: 22 16:17:12 -826.041139 0.000000 BFGS: 23 16:17:12 -826.041139 0.000000 Minimization converged after 23 steps. Maximum force component: 9.288382425304485e-11 eV/Angstrom Maximum stress component: 4.794246072100745e-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] [7.70380175e-34 6.17412001e-01 5.00000000e-01] [5.00000000e-01 3.82587999e-01 5.80926431e-17] [0.00000000e+00 5.80926431e-17 8.82587999e-01] [5.00000000e-01 5.00000000e-01 1.17412001e-01] [5.00000000e-01 5.80926431e-17 6.17412001e-01] [0.00000000e+00 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] [2.18277510e-33 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] [4.04457791e-33 5.00000000e-01 6.17412001e-01] [8.82587999e-01 5.00000000e-01 5.00000000e-01] [1.17412001e-01 5.80926431e-17 5.80926431e-17] [0.00000000e+00 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] [5.13451653e-34 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, -1.8237025321294073e-32, 1.5545395331136645e-32], [1.3465299535056648e-33, 15.384161010760717, 3.5393002745606927e-19], [-1.1587698779311624e-32, 3.539300274560949e-19, 15.384161010760717]]) forces = [[-3.79248849e-31 9.48122124e-32 2.37030531e-32] [ 1.26416283e-30 -5.05665133e-31 -1.76982796e-30] [-2.40190938e-30 1.39057911e-30 7.58497699e-31] [-2.52832566e-31 -3.79248849e-31 5.68873274e-31] [ 4.74061062e-32 1.15354858e-30 2.15697783e-30] [ 1.35897504e-30 -8.05903805e-31 -2.40190938e-30] [-1.01133027e-30 -6.32081416e-31 -1.13774655e-30] [-1.73822389e-31 9.48122124e-32 4.42456991e-31] [-1.89624425e-31 5.68873274e-31 1.92784832e-30] [ 1.58020354e-31 2.11747274e-30 9.79726194e-31] [ 1.20095469e-30 -2.84436637e-31 -1.20095469e-30] [ 1.92784832e-30 -1.70661982e-30 1.50909438e-30] [ 7.52085643e-65 2.13327478e-31 -7.50596681e-32] [ 6.32081416e-32 -3.79248849e-31 1.35897504e-30] [-1.58020354e-32 1.39057911e-30 -4.26654956e-31] [-3.79248849e-31 1.16333984e-50 5.05665133e-31] [ 7.49842689e-11 -2.52832566e-31 -1.01133027e-30] [-7.49842689e-11 5.05665133e-31 5.21467168e-31] [-7.49842689e-11 3.79248849e-31 1.70661982e-30] [ 7.49842689e-11 -1.13774655e-30 1.26416283e-31] [-1.39057911e-30 7.49842689e-11 4.25342360e-30] [-1.01133027e-30 -7.49842689e-11 -1.72509793e-30] [-1.51699540e-30 -7.49842689e-11 -1.21943280e-30] [-6.32081416e-31 7.49842689e-11 1.97793050e-30] [-3.79248849e-31 1.59868165e-30 7.49842689e-11] [ 5.64798510e-44 -2.35717935e-30 -7.49842689e-11] [ 1.26416283e-31 -2.76803227e-30 -7.49842689e-11] [ 6.32081416e-31 1.47226537e-30 7.49842689e-11] [-1.89624425e-30 7.49842689e-11 1.34584908e-30] [-6.95289557e-31 -7.49842689e-11 -2.04113864e-30] [-3.63446814e-31 -7.49842689e-11 -3.06827094e-30] [-4.10852920e-31 7.49842689e-11 -6.76811446e-31] [ 7.49842689e-11 5.68873274e-31 5.05665133e-31] [-7.49842689e-11 1.38662861e-30 6.32081416e-31] [-7.49842689e-11 8.84913982e-31 -1.26416283e-31] [ 7.49842689e-11 -6.63685486e-31 -1.13774655e-30] [ 4.87887843e-31 -2.35717935e-30 -7.49842689e-11] [ 3.79248849e-31 6.50559527e-31 7.49842689e-11] [ 4.42456991e-31 -4.23978880e-31 7.49842689e-11] [ 1.41428217e-30 -1.75670200e-30 -7.49842689e-11] [ 7.49842689e-11 -1.83303611e-30 -6.32081416e-31] [-7.49842689e-11 1.10614248e-31 -1.01681946e-30] [ 9.48122124e-31 7.49842689e-11 1.09301652e-30] [ 1.58020354e-31 -7.49842689e-11 -1.47226537e-30] [-3.87149867e-31 1.87521727e-30 7.49842689e-11] [ 1.58020354e-31 -3.14728112e-30 -7.49842689e-11] [-8.77012964e-31 7.49842689e-11 9.66600235e-31] [-2.02266053e-30 -7.49842689e-11 5.50395163e-31] [-7.49842689e-11 -9.48122124e-32 -2.52832566e-31] [ 7.49842689e-11 -2.52832566e-31 7.57701388e-44] [ 5.05665133e-31 2.10434678e-30 7.49842689e-11] [-3.79248849e-31 -2.23076307e-30 -7.49842689e-11] [ 7.49842689e-11 -8.88894760e-44 7.57701446e-44] [-7.49842689e-11 -8.53309911e-31 3.79248849e-31] [-3.79248849e-31 -7.49842689e-11 -2.48359563e-30] [ 6.56315051e-45 7.49842689e-11 -5.26692110e-31] [-7.49842689e-11 -1.26416283e-31 -2.52832566e-31] [ 7.49842689e-11 -9.16518053e-31 6.63685486e-31] [-8.84913982e-31 -8.40183951e-31 -7.49842689e-11] [-3.31842743e-31 2.32952579e-30 7.49842689e-11] [ 1.01133027e-30 7.49842689e-11 1.03375888e-30] [-6.47883451e-31 -7.49842689e-11 4.39780915e-31] [ 1.01133027e-30 3.49492590e-30 7.49842689e-11] [-9.48122124e-32 -3.24209333e-30 -7.49842689e-11] [-9.28838243e-11 -9.28838243e-11 -9.28838243e-11] [ 9.28838243e-11 9.28838243e-11 -9.28838243e-11] [ 9.28838243e-11 -9.28838243e-11 9.28838243e-11] [-9.28838243e-11 9.28838243e-11 9.28838243e-11] [-9.28838243e-11 -9.28838243e-11 9.28838243e-11] [ 9.28838243e-11 9.28838243e-11 9.28838243e-11] [-9.28838243e-11 9.28838243e-11 -9.28838243e-11] [ 9.28838243e-11 -9.28838243e-11 -9.28838243e-11] [-9.28838243e-11 -9.28838243e-11 9.28838243e-11] [-9.28838243e-11 9.28838243e-11 -9.28838243e-11] [ 9.28838243e-11 -9.28838243e-11 -9.28838243e-11] [ 9.28838243e-11 9.28838243e-11 -9.28838243e-11] [ 9.28838243e-11 -9.28838243e-11 9.28838243e-11] [-9.28838243e-11 9.28838243e-11 9.28838243e-11] [-9.28838243e-11 -9.28838243e-11 -9.28838243e-11] [ 9.28838243e-11 9.28838243e-11 -9.28838243e-11] [ 9.28838243e-11 -9.28838243e-11 9.28838243e-11] [-9.28838243e-11 -9.28838243e-11 9.28838243e-11] [ 9.28838243e-11 9.28838243e-11 9.28838243e-11] [-9.28838243e-11 9.28838243e-11 -9.28838243e-11] [-9.28838243e-11 -9.28838243e-11 9.28838243e-11] [-9.28838243e-11 9.28838243e-11 -9.28838243e-11] [ 9.28838243e-11 9.28838243e-11 -9.28838243e-11] [ 9.28838243e-11 -9.28838243e-11 9.28838243e-11] [-9.28838243e-11 -9.28838243e-11 -9.28838243e-11] [-9.28838243e-11 9.28838243e-11 9.28838243e-11] [ 9.28838243e-11 9.28838243e-11 9.28838243e-11] [ 9.28838243e-11 -9.28838243e-11 -9.28838243e-11] [ 9.28838243e-11 -9.28838243e-11 -9.28838243e-11] [-9.28838243e-11 9.28838243e-11 9.28838243e-11] [-9.28838243e-11 -9.28838243e-11 -9.28838243e-11] [ 9.28838243e-11 9.28838243e-11 9.28838243e-11]] stress = [-4.79424607e-12 -4.79424607e-12 -4.79424607e-12 7.67155154e-28 -4.44417894e-33 5.37926230e-49] energy per atom = -8.6045951943359 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0