element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF24_227_c_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4593'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125] [0. 0. 0. ]] spacegroup = 227 cell = [[7.4593, 0, 0], [0, 7.4593, 0], [0, 0, 7.4593]] ========================================= Step Time Energy fmax BFGS: 0 18:20:25 -85.096832 25.0751 BFGS: 1 18:20:25 -88.771012 23.9208 BFGS: 2 18:20:25 -92.275067 22.8065 BFGS: 3 18:20:25 -95.614911 21.7311 BFGS: 4 18:20:25 -98.796262 20.6931 BFGS: 5 18:20:25 -101.824643 19.6913 BFGS: 6 18:20:25 -104.705395 18.7245 BFGS: 7 18:20:25 -107.443679 17.7915 BFGS: 8 18:20:25 -110.044483 16.8912 BFGS: 9 18:20:25 -112.512629 16.0226 BFGS: 10 18:20:25 -114.852777 15.1844 BFGS: 11 18:20:25 -117.069434 14.3758 BFGS: 12 18:20:25 -119.166953 13.5958 BFGS: 13 18:20:25 -121.149545 12.8433 BFGS: 14 18:20:26 -123.021279 12.1175 BFGS: 15 18:20:26 -124.790152 11.4560 BFGS: 16 18:20:26 -126.457572 10.7804 BFGS: 17 18:20:26 -128.025466 10.1288 BFGS: 18 18:20:26 -129.497390 9.5006 BFGS: 19 18:20:26 -130.876779 8.8949 BFGS: 20 18:20:26 -132.166957 8.3110 BFGS: 21 18:20:26 -133.371136 7.7482 BFGS: 22 18:20:26 -134.492421 7.2056 BFGS: 23 18:20:26 -135.533814 6.6828 BFGS: 24 18:20:26 -136.498218 6.1790 BFGS: 25 18:20:26 -137.388438 5.6936 BFGS: 26 18:20:26 -138.207188 5.2260 BFGS: 27 18:20:26 -138.957089 4.7755 BFGS: 28 18:20:26 -139.640679 4.3417 BFGS: 29 18:20:26 -140.260407 3.9240 BFGS: 30 18:20:26 -140.819448 3.5275 BFGS: 31 18:20:26 -141.319345 3.1402 BFGS: 32 18:20:26 -141.762246 2.7675 BFGS: 33 18:20:26 -142.150293 2.4088 BFGS: 34 18:20:26 -142.485555 2.0636 BFGS: 35 18:20:26 -142.770036 1.7316 BFGS: 36 18:20:26 -143.005669 1.4123 BFGS: 37 18:20:26 -143.194326 1.1052 BFGS: 38 18:20:26 -143.337816 0.8100 BFGS: 39 18:20:26 -143.437886 0.5262 BFGS: 40 18:20:26 -143.496228 0.2535 BFGS: 41 18:20:27 -143.514469 0.0096 BFGS: 42 18:20:27 -143.514496 0.0002 BFGS: 43 18:20:27 -143.514496 0.0000 BFGS: 44 18:20:27 -143.514496 0.0000 Minimization converged after 44 steps. Maximum force component: 1.0378172547417177e-29 eV/Angstrom Maximum stress component: 1.0076242247471407e-13 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', '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] [1.00000000e+00 9.28953453e-34 1.00000000e+00] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[8.095936405541856, -1.4307252083855405e-34, -8.844185333099828e-33], [9.801006905778816e-33, 8.095936405541856, 2.394491645399702e-17], [1.4105056604856833e-32, 2.394491645399701e-17, 8.095936405541856]]) forces = [[-5.32213977e-31 -6.65267471e-31 -5.32213977e-31] [-1.72969542e-30 -5.32213977e-31 4.39076531e-30] [-2.36169952e-30 -5.92088049e-30 -2.12885591e-30] [-2.32843615e-30 6.05393399e-30 -1.99580241e-30] [-1.06442795e-30 -5.32213977e-31 -7.98320965e-31] [-1.46358844e-30 -3.99160483e-31 -5.32213977e-31] [ 1.13095470e-30 -2.66106988e-31 1.19748145e-30] [-1.59664193e-30 -7.98320965e-31 -1.86274892e-30] [-3.06023037e-30 1.06442795e-30 -7.98320965e-31] [-7.98320965e-31 -1.19748145e-30 -7.98320965e-31] [ 4.74003073e-30 3.69223446e-30 5.82109037e-31] [-1.99580241e-30 -6.38656772e-30 -2.06232916e-30] [-2.79412338e-30 -1.46358844e-30 -1.19748145e-30] [-1.06442795e-30 2.92717687e-30 8.65755388e-48] [ 3.25981061e-30 5.25561302e-30 6.65267471e-32] [-1.77959048e-30 4.98950603e-31 -5.82109037e-31] [-2.66106988e-30 1.03781725e-29 3.32633735e-31] [-2.66106988e-30 -4.12465832e-30 -2.92717687e-30] [-2.52801639e-30 -1.39706169e-30 2.86065013e-30] [ 5.32213977e-31 -7.18488869e-30 -2.39496290e-30] [ 1.72969542e-30 6.51962122e-30 2.12885591e-30] [ 7.98320965e-31 -8.91458411e-30 -1.06442795e-30] [-1.06442795e-30 2.46148964e-30 3.45939085e-30] [ 1.33053494e-31 3.52591760e-30 -1.06442795e-30]] stress = [-1.00762422e-13 -1.00762422e-13 -1.00762422e-13 2.22548160e-29 1.00296323e-33 -1.02161917e-49] energy per atom = -5.979770646288905 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0