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 15:40:30 -467.532571 0.656120 BFGS: 1 15:40:31 -467.607268 0.155024 BFGS: 2 15:40:32 -467.612370 0.152187 BFGS: 3 15:40:32 -467.616181 0.135811 BFGS: 4 15:40:32 -467.617752 0.125189 BFGS: 5 15:40:33 -467.619634 0.113363 BFGS: 6 15:40:33 -467.621115 0.108079 BFGS: 7 15:40:34 -467.623817 0.102514 BFGS: 8 15:40:34 -467.628965 0.125002 BFGS: 9 15:40:35 -467.635836 0.152411 BFGS: 10 15:40:35 -467.642806 0.148440 BFGS: 11 15:40:36 -467.649235 0.117780 BFGS: 12 15:40:36 -467.653811 0.059263 BFGS: 13 15:40:37 -467.654803 0.035028 BFGS: 14 15:40:38 -467.654911 0.034889 BFGS: 15 15:40:38 -467.654996 0.034920 BFGS: 16 15:40:39 -467.655095 0.034141 BFGS: 17 15:40:39 -467.655376 0.030050 BFGS: 18 15:40:40 -467.655804 0.024215 BFGS: 19 15:40:40 -467.656257 0.018061 BFGS: 20 15:40:41 -467.656451 0.006428 BFGS: 21 15:40:42 -467.656481 0.001061 BFGS: 22 15:40:42 -467.656482 0.000112 BFGS: 23 15:40:43 -467.656482 0.000006 BFGS: 24 15:40:43 -467.656482 0.000000 BFGS: 25 15:40:44 -467.656482 0.000000 Minimization converged after 25 steps. Maximum force component: 4.446089242389578e-09 eV/Angstrom Maximum stress component: 1.5080215939200397e-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 3.79178091e-33 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 1.63444105e-32 3.14945183e-32] [0.00000000e+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 0.00000000e+00] [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([[14.545153161128738, 5.2963139455298534e-18, -2.346063127923335e-19], [-7.272576580564369, 12.596472139473027, -2.015011675000306e-18], [-8.183359656050356e-20, 1.7878585367362959e-16, 5.0272080899159155]]) forces = [[-9.56175224e-31 3.31228814e-30 5.72833145e-30] [-2.23107552e-30 -2.76024012e-30 5.03236120e-49] [-2.07171299e-30 -1.38012006e-30 1.76256352e-30] [ 5.09960120e-30 -6.62457628e-30 -3.52512704e-30] [ 4.86055739e-30 2.62222811e-30 6.16897233e-30] [-2.23107552e-30 -1.65614407e-30 -6.16897233e-30] [-1.27490030e-30 3.31228814e-30 5.28769057e-30] [-2.23107552e-30 -2.76024012e-30 5.03236120e-49] [-1.59362537e-30 -1.65614407e-30 1.76256352e-30] [ 9.56175224e-31 -1.65614407e-30 -1.10160220e-30] [ 7.96812687e-32 -1.38012006e-31 1.10160220e-30] [ 1.99203172e-31 -4.14036017e-31 6.68744408e-50] [-6.21697849e-48 -1.10409605e-30 1.54224308e-30] [ 2.49003965e-31 -1.88041358e-30 -3.64905729e-31] [ 5.57768881e-31 4.14036017e-31 1.54224308e-30] [ 9.56175224e-31 -1.65614407e-30 -8.81281761e-31] [-2.15184417e-50 4.70123901e-47 1.32192264e-30] [ 3.18725075e-31 -5.52048023e-31 8.83091074e-50] [ 3.14557471e-10 1.14539538e-28 -5.04612041e-30] [-1.57278736e-10 2.72414761e-10 -4.34670349e-29] [-1.57278736e-10 -2.72414761e-10 4.86233155e-29] [ 3.14557471e-10 1.14539538e-28 -5.07366046e-30] [-1.57278736e-10 2.72414761e-10 -4.36322752e-29] [-1.57278736e-10 -2.72414761e-10 4.85957755e-29] [ 3.14557471e-10 1.15091586e-28 -5.07366046e-30] [-1.57278736e-10 2.72414761e-10 -4.33568747e-29] [-1.57278736e-10 -2.72414761e-10 4.86783956e-29] [-3.14557471e-10 -1.15091586e-28 4.85334002e-30] [ 1.57278736e-10 -2.72414761e-10 4.37975156e-29] [ 1.57278736e-10 2.72414761e-10 -4.85888905e-29] [-3.14557471e-10 -1.16747730e-28 4.90842013e-30] [ 1.57278736e-10 -2.72414761e-10 4.37975156e-29] [ 1.57278736e-10 2.72414761e-10 -4.83479150e-29] [-3.14557471e-10 -1.14539538e-28 4.96350024e-30] [ 1.57278736e-10 -2.72414761e-10 4.37975156e-29] [ 1.57278736e-10 2.72414761e-10 -4.89056011e-29] [-3.85042623e-09 2.22304462e-09 -6.69755408e-10] [ 1.14537053e-25 -4.44608924e-09 -6.69755408e-10] [ 3.85042623e-09 2.22304462e-09 -6.69755408e-10] [ 3.85042623e-09 -2.22304462e-09 6.69755408e-10] [-3.85042623e-09 -2.22304462e-09 6.69755408e-10] [-7.69301437e-26 4.44608924e-09 6.69755408e-10] [-3.85042623e-09 2.22304462e-09 -6.69755408e-10] [ 7.69301437e-26 -4.44608924e-09 -6.69755408e-10] [ 3.85042623e-09 2.22304462e-09 -6.69755408e-10] [ 3.85042623e-09 -2.22304462e-09 6.69755408e-10] [-3.85042623e-09 -2.22304462e-09 6.69755408e-10] [ 2.61446344e-25 4.44608924e-09 6.69755408e-10] [-3.85042623e-09 2.22304462e-09 -6.69755408e-10] [ 1.52143962e-25 -4.44608924e-09 -6.69755408e-10] [ 3.85042623e-09 2.22304462e-09 -6.69755408e-10] [ 3.85042623e-09 -2.22304462e-09 6.69755408e-10] [-3.85042623e-09 -2.22304462e-09 6.69755408e-10] [-4.90520450e-25 4.44608924e-09 6.69755408e-10]] stress = [ 1.50802159e-10 1.50802159e-10 6.32310642e-11 -4.90944233e-27 1.56908426e-28 9.42174191e-27] energy per atom = -8.660305222016563 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0