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 02:45:04 -1276.557979 2.985344 BFGS: 1 02:45:06 -1281.753702 1.103411 BFGS: 2 02:45:08 -1282.576097 0.440870 BFGS: 3 02:45:10 -1282.629609 0.506112 BFGS: 4 02:45:11 -1282.641838 0.507308 BFGS: 5 02:45:13 -1282.711147 0.501307 BFGS: 6 02:45:15 -1282.777611 0.490444 BFGS: 7 02:45:16 -1282.843114 0.476952 BFGS: 8 02:45:18 -1282.906355 0.461845 BFGS: 9 02:45:20 -1282.968689 0.445672 BFGS: 10 02:45:21 -1283.028619 0.428791 BFGS: 11 02:45:23 -1283.087153 0.411430 BFGS: 12 02:45:25 -1283.143104 0.393752 BFGS: 13 02:45:26 -1283.196906 0.375868 BFGS: 14 02:45:27 -1283.248331 0.357859 BFGS: 15 02:45:29 -1283.297288 0.339777 BFGS: 16 02:45:31 -1283.325380 0.322158 BFGS: 17 02:45:33 -1283.369597 0.304048 BFGS: 18 02:45:35 -1283.392806 0.286439 BFGS: 19 02:45:37 -1283.431873 0.268374 BFGS: 20 02:45:39 -1283.468600 0.250337 BFGS: 21 02:45:41 -1283.502196 0.232340 BFGS: 22 02:45:43 -1283.534080 0.214382 BFGS: 23 02:45:44 -1283.530533 0.197013 BFGS: 24 02:45:45 -1283.557349 0.179152 BFGS: 25 02:45:47 -1283.581165 0.161372 BFGS: 26 02:45:48 -1283.602522 0.143638 BFGS: 27 02:45:50 -1283.621718 0.125956 BFGS: 28 02:45:52 -1283.637713 0.108328 BFGS: 29 02:45:54 -1283.652132 0.090750 BFGS: 30 02:45:55 -1283.663386 0.073230 BFGS: 31 02:45:57 -1283.672562 0.055764 BFGS: 32 02:45:59 -1283.679219 0.038353 BFGS: 33 02:46:01 -1283.683065 0.020997 BFGS: 34 02:46:03 -1283.685241 0.003689 BFGS: 35 02:46:05 -1283.685339 0.000185 BFGS: 36 02:46:07 -1283.685284 0.000123 BFGS: 37 02:46:09 -1283.685304 0.000006 BFGS: 38 02:46:10 -1283.685300 0.000001 BFGS: 39 02:46:12 -1283.685322 0.000000 BFGS: 40 02:46:14 -1283.685319 0.000000 BFGS: 41 02:46:16 -1283.685320 0.000000 Minimization converged after 41 steps. Maximum force component: 8.566288528445129e-10 eV/Angstrom Maximum stress component: 8.345023892412822e-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] [0.00000000e+00 6.16723293e-01 5.00000000e-01] [5.00000000e-01 3.83276707e-01 5.80926431e-17] [5.00729272e-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] [0.00000000e+00 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] [0.00000000e+00 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] [0.00000000e+00 5.00000000e-01 6.16723293e-01] [8.83276707e-01 5.00000000e-01 5.00000000e-01] [1.16723293e-01 5.80926431e-17 5.80926431e-17] [3.20969926e-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] [2.63200923e-33 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([[15.531881275182894, -7.202651287510944e-33, -2.0103871410257723e-33], [-5.093467444244013e-33, 15.531881275182894, 1.5135187563262009e-18], [1.9742774140111174e-33, 1.5135187563261826e-18, 15.531881275182894]]) forces = [[-3.31838377e-30 2.48740787e-50 2.55260290e-31] [-3.57364406e-30 1.53156174e-30 2.55260290e-30] [-4.20381790e-30 -1.69109942e-30 -8.47145088e-30] [-1.78682203e-30 1.27630145e-30 5.61572638e-30] [-8.29595943e-31 2.13780493e-30 -3.09503102e-30] [ 2.04208232e-30 -1.78682203e-30 7.91306899e-30] [ 3.06312348e-30 -5.72103809e-49 -5.87098667e-30] [-2.39306522e-30 1.81872957e-30 1.04497181e-30] [-3.82890435e-30 -1.53156174e-30 -4.84994551e-30] [-1.19972336e-29 -3.95653450e-30 9.82752117e-30] [-2.04208232e-30 1.53156174e-30 1.53156174e-30] [ 1.27630145e-30 -7.91306899e-30 4.46705508e-30] [-2.80786319e-30 1.30209980e-63 3.63439042e-64] [ 1.08086779e-29 2.28718455e-30 -5.98266305e-31] [-1.02104116e-29 3.82890435e-30 -2.55260290e-31] [-1.53156174e-30 2.04208232e-30 1.98992629e-49] [-8.56628853e-10 -1.53156174e-30 -3.82890435e-31] [ 8.56628853e-10 6.38150725e-32 7.65780870e-31] [ 8.56628853e-10 2.23352754e-31 -1.02104116e-30] [-8.56628853e-10 -7.65780870e-31 -2.80786319e-30] [-1.14867131e-30 -8.56628853e-10 -8.25177769e-29] [-1.02104116e-30 8.56628853e-10 8.32197427e-29] [ 2.55260290e-31 8.56628853e-10 8.24539618e-29] [ 3.82890435e-31 -8.56628853e-10 -8.33473729e-29] [-1.27630145e-30 -8.34750030e-29 -8.56628853e-10] [ 6.38150725e-32 8.35547718e-29 8.56628853e-10] [ 3.82890435e-31 8.36026331e-29 8.56628853e-10] [-1.02104116e-30 -8.34750030e-29 -8.56628853e-10] [ 1.02104116e-30 -8.56628853e-10 -8.47991658e-29] [ 7.81734638e-31 8.56628853e-10 8.28368523e-29] [ 1.86659087e-30 8.56628853e-10 8.43923447e-29] [ 1.27630145e-31 -8.56628853e-10 -8.55170853e-29] [-8.56628853e-10 9.09364783e-31 8.29595943e-31] [ 8.56628853e-10 -2.60046420e-30 7.33873334e-31] [ 8.56628853e-10 2.57254511e-30 -2.99133152e-31] [-8.56628853e-10 1.92292761e-30 -2.04208232e-30] [ 8.23114724e-31 8.43365065e-29 8.56628853e-10] [ 1.21248638e-30 -8.39536160e-29 -8.56628853e-10] [-6.38150725e-31 -8.36983558e-29 -8.56628853e-10] [ 1.92242906e-30 8.26638536e-29 8.56628853e-10] [-8.56628853e-10 2.07398986e-31 -6.22196957e-31] [ 8.56628853e-10 -9.89133624e-31 3.89271942e-30] [-1.48370044e-30 -8.56628853e-10 -8.29644824e-29] [-3.50982899e-31 8.56628853e-10 8.12893368e-29] [-2.55260290e-31 -8.29006673e-29 -8.56628853e-10] [ 1.75491449e-30 8.35707256e-29 8.56628853e-10] [-1.14867131e-30 -8.56628853e-10 -8.52618250e-29] [-1.14867131e-30 8.56628853e-10 8.40493386e-29] [ 8.56628853e-10 -3.82890435e-31 -1.88254464e-30] [-8.56628853e-10 7.01965798e-31 4.46705508e-31] [-3.44601392e-30 -8.19434413e-29 -8.56628853e-10] [-2.55260290e-31 8.27092221e-29 8.56628853e-10] [-8.56628853e-10 -1.40393160e-30 -2.55260290e-31] [ 8.56628853e-10 -3.82890435e-31 9.57226088e-32] [-7.65780870e-31 8.56628853e-10 8.38578934e-29] [-2.20162000e-30 -8.56628853e-10 -8.29644824e-29] [ 8.56628853e-10 1.88254464e-30 -6.70058261e-31] [-8.56628853e-10 -2.16971247e-30 -1.11676377e-30] [ 1.18057884e-30 8.27491065e-29 8.56628853e-10] [-1.21248638e-30 -8.44960442e-29 -8.56628853e-10] [-3.50982899e-31 -8.56628853e-10 -8.37861015e-29] [ 1.70705319e-30 8.56628853e-10 8.11617066e-29] [-1.46774667e-30 -8.28368523e-29 -8.56628853e-10] [-1.59537681e-30 8.35388181e-29 8.56628853e-10] [ 4.12271472e-10 4.12271472e-10 4.12271472e-10] [-4.12271472e-10 -4.12271472e-10 4.12271472e-10] [-4.12271472e-10 4.12271472e-10 -4.12271472e-10] [ 4.12271472e-10 -4.12271472e-10 -4.12271472e-10] [ 4.12271472e-10 4.12271472e-10 -4.12271472e-10] [-4.12271472e-10 -4.12271472e-10 -4.12271472e-10] [ 4.12271472e-10 -4.12271472e-10 4.12271472e-10] [-4.12271472e-10 4.12271472e-10 4.12271472e-10] [ 4.12271472e-10 4.12271472e-10 -4.12271472e-10] [ 4.12271472e-10 -4.12271472e-10 4.12271472e-10] [-4.12271472e-10 4.12271472e-10 4.12271472e-10] [-4.12271472e-10 -4.12271472e-10 4.12271472e-10] [-4.12271472e-10 4.12271472e-10 -4.12271472e-10] [ 4.12271472e-10 -4.12271472e-10 -4.12271472e-10] [ 4.12271472e-10 4.12271472e-10 4.12271472e-10] [-4.12271472e-10 -4.12271472e-10 4.12271472e-10] [-4.12271472e-10 4.12271472e-10 -4.12271472e-10] [ 4.12271472e-10 4.12271472e-10 -4.12271472e-10] [-4.12271472e-10 -4.12271472e-10 -4.12271472e-10] [ 4.12271472e-10 -4.12271472e-10 4.12271472e-10] [ 4.12271472e-10 4.12271472e-10 -4.12271472e-10] [ 4.12271472e-10 -4.12271472e-10 4.12271472e-10] [-4.12271472e-10 -4.12271472e-10 4.12271472e-10] [-4.12271472e-10 4.12271472e-10 -4.12271472e-10] [ 4.12271472e-10 4.12271472e-10 4.12271472e-10] [ 4.12271472e-10 -4.12271472e-10 -4.12271472e-10] [-4.12271472e-10 -4.12271472e-10 -4.12271472e-10] [-4.12271472e-10 4.12271472e-10 4.12271472e-10] [-4.12271472e-10 4.12271472e-10 4.12271472e-10] [ 4.12271472e-10 -4.12271472e-10 -4.12271472e-10] [ 4.12271472e-10 4.12271472e-10 4.12271472e-10] [-4.12271472e-10 -4.12271472e-10 -4.12271472e-10]] stress = [8.34502389e-12 8.34502389e-12 8.34502389e-12 9.38189845e-30 8.17508577e-33 5.84020364e-51] energy per atom = -13.371722081983114 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0