element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_166_def_h Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.494826', '0.34911994', '0.17719566', '0.80624867', '0.18497582'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0.5 ] [0.5 0. 0. ] [0.17719566 0. 0. ] [0.54042428 0.45957572 0.26582439]] spacegroup = 166 cell = [[14.4948, 0, 0], [-7.2474, 12.552865022775, 0], [0, 0, 5.0604]] ========================================= Step Time Energy fmax BFGS: 0 11:33:18 -467.532571 0.6561 BFGS: 1 11:33:19 -467.607268 0.1550 BFGS: 2 11:33:19 -467.612370 0.1522 BFGS: 3 11:33:19 -467.616181 0.1358 BFGS: 4 11:33:20 -467.617752 0.1252 BFGS: 5 11:33:20 -467.619634 0.1134 BFGS: 6 11:33:20 -467.621115 0.1081 BFGS: 7 11:33:20 -467.623817 0.1025 BFGS: 8 11:33:20 -467.628965 0.1250 BFGS: 9 11:33:21 -467.635836 0.1524 BFGS: 10 11:33:21 -467.642806 0.1484 BFGS: 11 11:33:21 -467.649235 0.1178 BFGS: 12 11:33:21 -467.653811 0.0593 BFGS: 13 11:33:21 -467.654803 0.0350 BFGS: 14 11:33:21 -467.654911 0.0349 BFGS: 15 11:33:21 -467.654996 0.0349 BFGS: 16 11:33:21 -467.655095 0.0341 BFGS: 17 11:33:21 -467.655376 0.0300 BFGS: 18 11:33:21 -467.655804 0.0242 BFGS: 19 11:33:21 -467.656257 0.0181 BFGS: 20 11:33:22 -467.656451 0.0064 BFGS: 21 11:33:22 -467.656481 0.0011 BFGS: 22 11:33:22 -467.656482 0.0001 BFGS: 23 11:33:22 -467.656482 0.0000 BFGS: 24 11:33:22 -467.656482 0.0000 BFGS: 25 11:33:22 -467.656482 0.0000 Minimization converged after 25 steps. Maximum force component: 4.446111250437426e-09 eV/Angstrom Maximum stress component: 1.5080089434416423e-10 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [5.00000000e-01 4.04252771e-32 0.00000000e+00] [1.00000000e+00 5.00000000e-01 4.38788643e-17] [5.00000000e-01 5.00000000e-01 4.38788643e-17] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [1.77801147e-01 7.40008855e-33 0.00000000e+00] [1.00000000e+00 1.77801147e-01 0.00000000e+00] [8.22198853e-01 8.22198853e-01 4.38788643e-17] [8.44467814e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 5.11134481e-01 3.33333333e-01] [4.88865519e-01 1.55532186e-01 3.33333333e-01] [5.11134481e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 8.44467814e-01 6.66666667e-01] [1.55532186e-01 4.88865519e-01 6.66666667e-01] [8.22198853e-01 0.00000000e+00 1.53240519e-33] [1.00000000e+00 8.22198853e-01 4.38788643e-17] [1.77801147e-01 1.77801147e-01 0.00000000e+00] [4.88865519e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 1.55532186e-01 3.33333333e-01] [8.44467814e-01 5.11134481e-01 3.33333333e-01] [1.55532186e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 4.88865519e-01 6.66666667e-01] [5.11134481e-01 8.44467814e-01 6.66666667e-01] [5.40945062e-01 4.59054938e-01 2.65317435e-01] [5.40945062e-01 8.18901242e-02 2.65317435e-01] [9.18109876e-01 4.59054938e-01 2.65317435e-01] [4.59054938e-01 5.40945062e-01 7.34682565e-01] [8.18901242e-02 5.40945062e-01 7.34682565e-01] [4.59054938e-01 9.18109876e-01 7.34682565e-01] [2.07611729e-01 7.92388271e-01 5.98650768e-01] [2.07611729e-01 4.15223458e-01 5.98650768e-01] [5.84776542e-01 7.92388271e-01 5.98650768e-01] [1.25721605e-01 8.74278395e-01 6.80158982e-02] [7.48556791e-01 8.74278395e-01 6.80158982e-02] [1.25721605e-01 2.51443209e-01 6.80158982e-02] [8.74278395e-01 1.25721605e-01 9.31984102e-01] [8.74278395e-01 7.48556791e-01 9.31984102e-01] [2.51443209e-01 1.25721605e-01 9.31984102e-01] [7.92388271e-01 2.07611729e-01 4.01349232e-01] [4.15223458e-01 2.07611729e-01 4.01349232e-01] [7.92388271e-01 5.84776542e-01 4.01349232e-01]] cellpar = Cell([[14.545153161128734, 1.241476076918654e-17, -2.3460631279235153e-19], [-7.272576580564367, 12.59647213947302, -2.0150116750003245e-18], [-8.183359656050646e-20, 1.7878585367362944e-16, 5.0272080899159155]]) forces = [[-1.59362537e-31 8.28072035e-31 -3.30480660e-31] [ 3.98406343e-31 9.66084040e-31 -1.65240330e-31] [-6.37450149e-31 -5.52048023e-31 1.32192264e-30] [ 1.27490030e-30 1.08816882e-48 -2.05635276e-50] [ 2.12151378e-30 1.84591058e-30 -1.10160220e-31] [ 2.54980060e-30 -1.65614407e-30 2.39222913e-49] [-3.18725075e-31 1.10409605e-30 -1.81759097e-49] [ 7.96812687e-31 8.28072035e-31 -1.53027189e-49] [-6.37450149e-31 -5.52048023e-31 8.81281761e-31] [-4.78087612e-31 -4.32576249e-48 -1.10160220e-31] [ 2.78884440e-31 -2.07018009e-31 1.10160220e-31] [ 2.39043806e-31 -9.59021629e-48 -2.75400550e-31] [ 3.18725075e-31 3.94490340e-47 1.10160220e-30] [-2.19123489e-31 6.90060029e-32 -4.19985839e-31] [-3.98406343e-31 -2.76024012e-31 4.40640881e-31] [-4.78087612e-31 -4.08063309e-49 7.71132284e-51] [ 4.78087612e-31 -2.76024012e-31 3.90136718e-50] [ 3.18725075e-31 -7.56335615e-48 -2.20320440e-31] [ 3.14531289e-10 2.73983154e-28 -5.00438802e-30] [-1.57265645e-10 2.72392087e-10 -4.37938884e-29] [-1.57265645e-10 -2.72392087e-10 4.85366459e-29] [ 3.14531289e-10 2.72327010e-28 -5.07323815e-30] [-1.57265645e-10 2.72392087e-10 -4.35184878e-29] [-1.57265645e-10 -2.72392087e-10 4.87018862e-29] [ 3.14531289e-10 2.73983154e-28 -4.99061799e-30] [-1.57265645e-10 2.72392087e-10 -4.36837282e-29] [-1.57265645e-10 -2.72392087e-10 4.86192660e-29] [-3.14531289e-10 -2.68462674e-28 4.85291771e-30] [ 1.57265645e-10 -2.72392087e-10 4.35184878e-29] [ 1.57265645e-10 2.72392087e-10 -4.87707364e-29] [-3.14531289e-10 -2.72879058e-28 5.11454824e-30] [ 1.57265645e-10 -2.72392087e-10 4.36561881e-29] [ 1.57265645e-10 2.72392087e-10 -4.82061652e-29] [-3.14531289e-10 -2.68462674e-28 4.90799782e-30] [ 1.57265645e-10 -2.72392087e-10 4.35047178e-29] [ 1.57265645e-10 2.72392087e-10 -4.87982764e-29] [-3.85044529e-09 2.22305563e-09 -6.69753647e-10] [ 1.60611655e-24 -4.44611125e-09 -6.69753647e-10] [ 3.85044529e-09 2.22305563e-09 -6.69753647e-10] [ 3.85044529e-09 -2.22305563e-09 6.69753647e-10] [-3.85044529e-09 -2.22305563e-09 6.69753647e-10] [-1.56850964e-24 4.44611125e-09 6.69753647e-10] [-3.85044529e-09 2.22305563e-09 -6.69753647e-10] [ 8.16542851e-25 -4.44611125e-09 -6.69753647e-10] [ 3.85044529e-09 2.22305563e-09 -6.69753647e-10] [ 3.85044529e-09 -2.22305563e-09 6.69753647e-10] [-3.85044529e-09 -2.22305563e-09 6.69753647e-10] [-1.98209995e-24 4.44611125e-09 6.69753647e-10] [-3.85044529e-09 2.22305563e-09 -6.69753647e-10] [ 2.69691478e-26 -4.44611125e-09 -6.69753647e-10] [ 3.85044529e-09 2.22305563e-09 -6.69753647e-10] [ 3.85044529e-09 -2.22305563e-09 6.69753647e-10] [-3.85044529e-09 -2.22305563e-09 6.69753647e-10] [-6.45760572e-26 4.44611125e-09 6.69753647e-10]] stress = [ 1.50800894e-10 1.50800894e-10 6.32308242e-11 -4.90939613e-27 1.56909017e-28 3.86457657e-26] energy per atom = -8.66030522201656 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0