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_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_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 17:19:24 -1276.557979 2.985344 BFGS: 1 17:19:24 -1281.753702 1.103411 BFGS: 2 17:19:26 -1282.576097 0.440870 BFGS: 3 17:19:27 -1282.629609 0.506112 BFGS: 4 17:19:28 -1282.641838 0.507308 BFGS: 5 17:19:29 -1282.711147 0.501307 BFGS: 6 17:19:30 -1282.777611 0.490444 BFGS: 7 17:19:30 -1282.843114 0.476952 BFGS: 8 17:19:31 -1282.906355 0.461845 BFGS: 9 17:19:32 -1282.968689 0.445672 BFGS: 10 17:19:32 -1283.028619 0.428791 BFGS: 11 17:19:32 -1283.087153 0.411430 BFGS: 12 17:19:33 -1283.143104 0.393752 BFGS: 13 17:19:33 -1283.196906 0.375868 BFGS: 14 17:19:34 -1283.248331 0.357859 BFGS: 15 17:19:35 -1283.297288 0.339777 BFGS: 16 17:19:36 -1283.325380 0.322158 BFGS: 17 17:19:37 -1283.369597 0.304048 BFGS: 18 17:19:38 -1283.392806 0.286439 BFGS: 19 17:19:38 -1283.431873 0.268374 BFGS: 20 17:19:39 -1283.468600 0.250337 BFGS: 21 17:19:40 -1283.502196 0.232340 BFGS: 22 17:19:40 -1283.534080 0.214382 BFGS: 23 17:19:42 -1283.530533 0.197013 BFGS: 24 17:19:43 -1283.557349 0.179152 BFGS: 25 17:19:44 -1283.581165 0.161372 BFGS: 26 17:19:44 -1283.602522 0.143638 BFGS: 27 17:19:45 -1283.621718 0.125956 BFGS: 28 17:19:45 -1283.637713 0.108328 BFGS: 29 17:19:45 -1283.652132 0.090750 BFGS: 30 17:19:46 -1283.663386 0.073230 BFGS: 31 17:19:47 -1283.672562 0.055764 BFGS: 32 17:19:47 -1283.679219 0.038353 BFGS: 33 17:19:48 -1283.683065 0.020997 BFGS: 34 17:19:49 -1283.685241 0.003689 BFGS: 35 17:19:49 -1283.685339 0.000185 BFGS: 36 17:19:49 -1283.685284 0.000123 BFGS: 37 17:19:49 -1283.685304 0.000006 BFGS: 38 17:19:50 -1283.685300 0.000001 BFGS: 39 17:19:50 -1283.685322 0.000000 BFGS: 40 17:19:50 -1283.685319 0.000000 BFGS: 41 17:19:50 -1283.685320 0.000000 Minimization converged after 41 steps. Maximum force component: 8.5665158843158e-10 eV/Angstrom Maximum stress component: 8.344767450884647e-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] [8.83276707e-01 5.80926431e-17 5.80926431e-17] [1.16723293e-01 5.00000000e-01 5.00000000e-01] [6.16723293e-01 5.00000000e-01 5.80926431e-17] [3.83276707e-01 5.80926431e-17 5.00000000e-01] [0.00000000e+00 8.83276707e-01 5.80926431e-17] [5.00000000e-01 1.16723293e-01 5.00000000e-01] [2.88870056e-33 6.16723293e-01 5.00000000e-01] [5.00000000e-01 3.83276707e-01 5.80926431e-17] [3.33805290e-33 5.80926431e-17 8.83276707e-01] [5.00000000e-01 5.00000000e-01 1.16723293e-01] [5.00000000e-01 5.80926431e-17 6.16723293e-01] [8.85964619e-33 5.00000000e-01 3.83276707e-01] [7.50000000e-01 1.33276707e-01 7.50000000e-01] [2.50000000e-01 3.66723293e-01 2.50000000e-01] [2.50000000e-01 8.66723293e-01 7.50000000e-01] [7.50000000e-01 6.33276707e-01 2.50000000e-01] [6.33276707e-01 2.50000000e-01 7.50000000e-01] [8.66723293e-01 7.50000000e-01 2.50000000e-01] [3.66723293e-01 2.50000000e-01 2.50000000e-01] [1.33276707e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 8.66723293e-01] [2.50000000e-01 7.50000000e-01 6.33276707e-01] [7.50000000e-01 7.50000000e-01 1.33276707e-01] [2.50000000e-01 2.50000000e-01 3.66723293e-01] [6.33276707e-01 7.50000000e-01 2.50000000e-01] [8.66723293e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 6.33276707e-01 7.50000000e-01] [7.50000000e-01 8.66723293e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 6.33276707e-01] [2.50000000e-01 7.50000000e-01 8.66723293e-01] [7.96044783e-33 3.83276707e-01 5.00000000e-01] [5.00000000e-01 6.16723293e-01 5.80926431e-17] [6.16723293e-01 5.80926431e-17 5.00000000e-01] [3.83276707e-01 5.00000000e-01 5.80926431e-17] [5.00000000e-01 5.80926431e-17 3.83276707e-01] [2.18377328e-33 5.00000000e-01 6.16723293e-01] [8.83276707e-01 5.00000000e-01 5.00000000e-01] [1.16723293e-01 5.80926431e-17 5.80926431e-17] [6.61185194e-33 1.16723293e-01 5.80926431e-17] [5.00000000e-01 8.83276707e-01 5.00000000e-01] [3.66723293e-01 7.50000000e-01 7.50000000e-01] [1.33276707e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 3.66723293e-01] [2.50000000e-01 2.50000000e-01 1.33276707e-01] [2.50000000e-01 1.33276707e-01 2.50000000e-01] [7.50000000e-01 3.66723293e-01 7.50000000e-01] [5.00000000e-01 5.00000000e-01 8.83276707e-01] [6.38955840e-35 5.80926431e-17 1.16723293e-01] [1.84242814e-01 1.84242814e-01 1.84242814e-01] [8.15757186e-01 3.15757186e-01 6.84242814e-01] [3.15757186e-01 6.84242814e-01 8.15757186e-01] [6.84242814e-01 8.15757186e-01 3.15757186e-01] [9.34242814e-01 4.34242814e-01 5.65757186e-01] [6.57571863e-02 6.57571863e-02 6.57571863e-02] [4.34242814e-01 5.65757186e-01 9.34242814e-01] [5.65757186e-01 9.34242814e-01 4.34242814e-01] [4.34242814e-01 9.34242814e-01 5.65757186e-01] [9.34242814e-01 5.65757186e-01 4.34242814e-01] [5.65757186e-01 4.34242814e-01 9.34242814e-01] [3.15757186e-01 8.15757186e-01 6.84242814e-01] [8.15757186e-01 6.84242814e-01 3.15757186e-01] [6.84242814e-01 3.15757186e-01 8.15757186e-01] [1.84242814e-01 6.84242814e-01 6.84242814e-01] [8.15757186e-01 8.15757186e-01 1.84242814e-01] [3.15757186e-01 1.84242814e-01 3.15757186e-01] [9.34242814e-01 9.34242814e-01 6.57571863e-02] [6.57571863e-02 5.65757186e-01 5.65757186e-01] [4.34242814e-01 6.57571863e-02 4.34242814e-01] [4.34242814e-01 4.34242814e-01 6.57571863e-02] [9.34242814e-01 6.57571863e-02 9.34242814e-01] [3.15757186e-01 3.15757186e-01 1.84242814e-01] [8.15757186e-01 1.84242814e-01 8.15757186e-01] [6.84242814e-01 1.84242814e-01 6.84242814e-01] [1.84242814e-01 8.15757186e-01 8.15757186e-01] [5.65757186e-01 6.57571863e-02 5.65757186e-01] [6.57571863e-02 9.34242814e-01 9.34242814e-01] [6.57571863e-02 4.34242814e-01 4.34242814e-01] [1.84242814e-01 3.15757186e-01 3.15757186e-01] [6.84242814e-01 6.84242814e-01 1.84242814e-01] [5.65757186e-01 5.65757186e-01 6.57571863e-02]] cellpar = Cell([[15.531881275182892, 1.4006015417757393e-32, 4.8734540014743703e-32], [-9.447585242837155e-33, 15.531881275182892, 9.182138503019133e-19], [-2.8533302645595074e-32, 9.182138503020595e-19, 15.531881275182892]]) forces = [[ 1.02104116e-30 -2.55260290e-31 7.65780870e-31] [-1.02104116e-30 8.93411015e-31 2.80786319e-30] [ 5.67954145e-30 1.27630145e-31 6.63676754e-30] [-2.55260290e-31 7.65780870e-31 -1.53156174e-30] [ 5.91884798e-30 -6.93988914e-30 3.23861493e-30] [-3.70127421e-30 3.19075363e-30 -5.36046609e-30] [ 1.02104116e-30 -1.53156174e-30 1.78682203e-30] [ 1.97826725e-30 1.91445218e-31 1.29225522e-30] [ 6.38150725e-30 -6.12624696e-30 -1.53156174e-30] [-1.27630145e-30 -6.50913740e-30 5.48809624e-30] [-7.65780870e-31 2.55260290e-31 3.57364406e-30] [-2.80786319e-30 8.93411015e-30 2.93549334e-30] [ 2.04208232e-30 6.03619174e-50 1.02104116e-30] [-4.57873145e-30 1.96231348e-30 -6.31769218e-30] [-4.59468522e-30 -2.29734261e-30 7.14728812e-30] [ 2.55260290e-30 2.30183292e-63 8.00932778e-63] [-8.56651588e-10 7.65780870e-31 -1.27630145e-31] [ 8.56651588e-10 -3.70127421e-30 -3.31838377e-30] [ 8.56651588e-10 1.85063710e-30 -3.82890435e-31] [-8.56651588e-10 -7.72493690e-43 -5.36046609e-30] [ 2.29734261e-30 -8.56651588e-10 -4.52830676e-29] [ 2.16971247e-30 8.56651588e-10 4.97501227e-29] [ 7.65780870e-31 8.56651588e-10 4.98777529e-29] [-3.19075363e-32 -8.56651588e-10 -4.80749771e-29] [ 5.10520580e-31 -5.21750955e-29 -8.56651588e-10] [ 1.78682203e-30 4.93034172e-29 8.56651588e-10] [ 1.27630145e-31 5.19198352e-29 8.56651588e-10] [-1.27630145e-31 -5.19198352e-29 -8.56651588e-10] [ 7.65780870e-31 -8.56651588e-10 -5.11540543e-29] [-5.42428116e-31 8.56651588e-10 4.78037630e-29] [-1.46774667e-30 8.56651588e-10 5.03563659e-29] [ 8.93411015e-31 -8.56651588e-10 -5.03882734e-29] [-8.56651588e-10 -7.97688406e-31 1.77086826e-30] [ 8.56651588e-10 1.24439391e-30 -2.05005920e-30] [ 8.56651588e-10 1.05294870e-30 2.45688029e-30] [-8.56651588e-10 4.78613044e-31 4.62659276e-31] [ 9.57226088e-31 5.25579859e-29 8.56651588e-10] [-2.53664913e-30 -4.92396021e-29 -8.56651588e-10] [-1.93040594e-30 -4.94350358e-29 -8.56651588e-10] [ 1.78682203e-30 5.15209910e-29 8.56651588e-10] [-8.56651588e-10 -1.00508739e-30 -2.58451044e-30] [ 8.56651588e-10 1.96231348e-30 3.82890435e-31] [ 2.04208232e-30 -8.56651588e-10 -5.10264242e-29] [-1.37202406e-30 8.56651588e-10 4.76442253e-29] [-3.88873098e-31 -5.34553854e-29 -8.56651588e-10] [ 3.82890435e-31 5.19836503e-29 8.56651588e-10] [ 1.91445218e-30 -8.56651588e-10 -4.94310474e-29] [ 2.80786319e-30 8.56651588e-10 5.01330132e-29] [ 8.56651588e-10 5.10520580e-31 3.19075363e-32] [-8.56651588e-10 -1.53156174e-30 6.50913740e-30] [ 5.10520580e-31 -4.97501227e-29 -8.56651588e-10] [ 1.78682203e-30 5.14093146e-29 8.56651588e-10] [-8.56651588e-10 1.27630145e-31 -2.29734261e-30] [ 8.56651588e-10 2.55260290e-31 -7.65780870e-31] [-1.27630145e-31 8.56651588e-10 5.12816845e-29] [ 2.42497276e-30 -8.56651588e-10 -5.01330132e-29] [ 8.56651588e-10 1.05294870e-30 -1.85861399e-30] [-8.56651588e-10 1.46774667e-30 -8.93411015e-31] [ 1.27630145e-31 5.20474653e-29 8.56651588e-10] [-1.62728435e-30 -5.12178694e-29 -8.56651588e-10] [ 1.46774667e-30 -8.56651588e-10 -4.83461911e-29] [ 2.80786319e-30 8.56651588e-10 4.52830676e-29] [ 2.20162000e-30 -5.39300100e-29 -8.56651588e-10] [ 1.53156174e-30 4.72613349e-29 8.56651588e-10] [ 4.12175789e-10 4.12175789e-10 4.12175789e-10] [-4.12175789e-10 -4.12175789e-10 4.12175789e-10] [-4.12175789e-10 4.12175789e-10 -4.12175789e-10] [ 4.12175789e-10 -4.12175789e-10 -4.12175789e-10] [ 4.12175789e-10 4.12175789e-10 -4.12175789e-10] [-4.12175789e-10 -4.12175789e-10 -4.12175789e-10] [ 4.12175789e-10 -4.12175789e-10 4.12175789e-10] [-4.12175789e-10 4.12175789e-10 4.12175789e-10] [ 4.12175789e-10 4.12175789e-10 -4.12175789e-10] [ 4.12175789e-10 -4.12175789e-10 4.12175789e-10] [-4.12175789e-10 4.12175789e-10 4.12175789e-10] [-4.12175789e-10 -4.12175789e-10 4.12175789e-10] [-4.12175789e-10 4.12175789e-10 -4.12175789e-10] [ 4.12175789e-10 -4.12175789e-10 -4.12175789e-10] [ 4.12175789e-10 4.12175789e-10 4.12175789e-10] [-4.12175789e-10 -4.12175789e-10 4.12175789e-10] [-4.12175789e-10 4.12175789e-10 -4.12175789e-10] [ 4.12175789e-10 4.12175789e-10 -4.12175789e-10] [-4.12175789e-10 -4.12175789e-10 -4.12175789e-10] [ 4.12175789e-10 -4.12175789e-10 4.12175789e-10] [ 4.12175789e-10 4.12175789e-10 -4.12175789e-10] [ 4.12175789e-10 -4.12175789e-10 4.12175789e-10] [-4.12175789e-10 -4.12175789e-10 4.12175789e-10] [-4.12175789e-10 4.12175789e-10 -4.12175789e-10] [ 4.12175789e-10 4.12175789e-10 4.12175789e-10] [ 4.12175789e-10 -4.12175789e-10 -4.12175789e-10] [-4.12175789e-10 -4.12175789e-10 -4.12175789e-10] [-4.12175789e-10 4.12175789e-10 4.12175789e-10] [-4.12175789e-10 4.12175789e-10 4.12175789e-10] [ 4.12175789e-10 -4.12175789e-10 -4.12175789e-10] [ 4.12175789e-10 4.12175789e-10 4.12175789e-10] [-4.12175789e-10 -4.12175789e-10 -4.12175789e-10]] stress = [8.34476745e-12 8.34476745e-12 8.34476745e-12 7.06892511e-27 5.45005718e-34 2.31597089e-49] energy per atom = -13.371722081982995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0