element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_96_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5919', '1.155363', '0.41597085', '0.44385267', '0.12373246', '0.39990708', '0.12056591', '0.11543242', '0.29613541', '0.36362271', '0.29597747', '0.14614459', '0.32604051', '0.11962727', '0.24592918'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.44385267 0.12373246 0.39990708] [0.12056591 0.11543242 0.29613541] [0.36362271 0.29597747 0.14614459] [0.41597085 0.41597085 0. ] [0.32604051 0.11962727 0.24592918]] spacegroup = 96 cell = [[7.5919, 0, 0], [0, 7.5919, 0], [0, 0, 8.7714]] ========================================= Step Time Energy fmax BFGS: 0 16:21:11 -274.066529 1.366166 BFGS: 1 16:21:11 -274.483364 0.708573 BFGS: 2 16:21:11 -274.642584 0.275581 BFGS: 3 16:21:11 -274.659780 0.222810 BFGS: 4 16:21:11 -274.675910 0.171285 BFGS: 5 16:21:11 -274.686356 0.186487 BFGS: 6 16:21:11 -274.697762 0.112162 BFGS: 7 16:21:11 -274.702602 0.092714 BFGS: 8 16:21:11 -274.706473 0.079573 BFGS: 9 16:21:11 -274.711097 0.111314 BFGS: 10 16:21:11 -274.715641 0.117221 BFGS: 11 16:21:11 -274.718261 0.071637 BFGS: 12 16:21:11 -274.719388 0.044463 BFGS: 13 16:21:11 -274.720106 0.051413 BFGS: 14 16:21:11 -274.720768 0.048930 BFGS: 15 16:21:11 -274.721305 0.047888 BFGS: 16 16:21:11 -274.721737 0.046199 BFGS: 17 16:21:11 -274.722064 0.044910 BFGS: 18 16:21:11 -274.722275 0.044287 BFGS: 19 16:21:11 -274.722411 0.044149 BFGS: 20 16:21:11 -274.722564 0.043848 BFGS: 21 16:21:11 -274.722847 0.042707 BFGS: 22 16:21:11 -274.723366 0.056005 BFGS: 23 16:21:11 -274.724121 0.059915 BFGS: 24 16:21:11 -274.724854 0.036157 BFGS: 25 16:21:11 -274.725320 0.025705 BFGS: 26 16:21:11 -274.725560 0.018621 BFGS: 27 16:21:11 -274.725739 0.024643 BFGS: 28 16:21:11 -274.725883 0.017529 BFGS: 29 16:21:11 -274.725999 0.014741 BFGS: 30 16:21:11 -274.726101 0.013457 BFGS: 31 16:21:11 -274.726189 0.015881 BFGS: 32 16:21:11 -274.726246 0.012680 BFGS: 33 16:21:11 -274.726279 0.011532 BFGS: 34 16:21:11 -274.726313 0.010743 BFGS: 35 16:21:11 -274.726378 0.013876 BFGS: 36 16:21:11 -274.726500 0.022845 BFGS: 37 16:21:11 -274.726667 0.026102 BFGS: 38 16:21:11 -274.726784 0.015811 BFGS: 39 16:21:11 -274.726816 0.003823 BFGS: 40 16:21:11 -274.726819 0.000452 BFGS: 41 16:21:11 -274.726819 0.000334 BFGS: 42 16:21:11 -274.726819 0.000253 BFGS: 43 16:21:11 -274.726819 0.000122 BFGS: 44 16:21:11 -274.726819 0.000032 BFGS: 45 16:21:11 -274.726819 0.000007 BFGS: 46 16:21:11 -274.726819 0.000001 BFGS: 47 16:21:11 -274.726819 0.000000 BFGS: 48 16:21:11 -274.726819 0.000000 BFGS: 49 16:21:11 -274.726819 0.000000 BFGS: 50 16:21:11 -274.726819 0.000000 BFGS: 51 16:21:11 -274.726819 0.000000 Minimization converged after 51 steps. Maximum force component: 3.5027373432305886e-09 eV/Angstrom Maximum stress component: 2.326347162633453e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.4507557 0.12394289 0.39247312] [0.5492443 0.87605711 0.89247312] [0.37605711 0.9507557 0.14247312] [0.62394289 0.0492443 0.64247312] [0.0492443 0.62394289 0.35752688] [0.9507557 0.37605711 0.85752688] [0.12394289 0.4507557 0.60752688] [0.87605711 0.5492443 0.10752688] [0.1223244 0.11455591 0.28874685] [0.8776756 0.88544409 0.78874685] [0.38544409 0.6223244 0.03874685] [0.61455591 0.3776756 0.53874685] [0.3776756 0.61455591 0.46125315] [0.6223244 0.38544409 0.96125315] [0.11455591 0.1223244 0.71125315] [0.88544409 0.8776756 0.21125315] [0.36401755 0.29694609 0.14424527] [0.63598245 0.70305391 0.64424527] [0.20305391 0.86401755 0.89424527] [0.79694609 0.13598245 0.39424527] [0.13598245 0.79694609 0.60575473] [0.86401755 0.20305391 0.10575473] [0.29694609 0.36401755 0.85575473] [0.70305391 0.63598245 0.35575473] [0.41707304 0.41707304 0. ] [0.58292696 0.58292696 0.5 ] [0.08292696 0.91707304 0.75 ] [0.91707304 0.08292696 0.25 ] [0.32801973 0.1211622 0.24348972] [0.67198027 0.8788378 0.74348972] [0.3788378 0.82801973 0.99348972] [0.6211622 0.17198027 0.49348972] [0.17198027 0.6211622 0.50651028] [0.82801973 0.3788378 0.00651028] [0.1211622 0.32801973 0.75651028] [0.8788378 0.67198027 0.25651028]] cellpar = Cell([[7.555817268921891, 2.7679654427535302e-36, 2.4303915527285137e-39], [8.032698549415704e-38, 7.555817268921892, 6.464890611632522e-19], [3.450885936129125e-37, 7.411412377900807e-19, 8.79207119706617]]) forces = [[ 3.35140485e-09 7.04801155e-10 3.50273734e-09] [-3.35140485e-09 -7.04801155e-10 3.50273734e-09] [-7.04801155e-10 3.35140485e-09 3.50273734e-09] [ 7.04801155e-10 -3.35140485e-09 3.50273734e-09] [-3.35140485e-09 7.04801155e-10 -3.50273734e-09] [ 3.35140485e-09 -7.04801155e-10 -3.50273734e-09] [ 7.04801155e-10 3.35140485e-09 -3.50273734e-09] [-7.04801155e-10 -3.35140485e-09 -3.50273734e-09] [-1.21654355e-10 -2.31993931e-10 -3.60471569e-10] [ 1.21654355e-10 2.31993931e-10 -3.60471569e-10] [ 2.31993931e-10 -1.21654355e-10 -3.60471569e-10] [-2.31993931e-10 1.21654355e-10 -3.60471569e-10] [ 1.21654355e-10 -2.31993931e-10 3.60471569e-10] [-1.21654355e-10 2.31993931e-10 3.60471569e-10] [-2.31993931e-10 -1.21654355e-10 3.60471569e-10] [ 2.31993931e-10 1.21654355e-10 3.60471569e-10] [-1.19375484e-10 5.47855233e-11 4.55032532e-10] [ 1.19375484e-10 -5.47855233e-11 4.55032532e-10] [-5.47855233e-11 -1.19375484e-10 4.55032532e-10] [ 5.47855233e-11 1.19375484e-10 4.55032532e-10] [ 1.19375484e-10 5.47855233e-11 -4.55032532e-10] [-1.19375484e-10 -5.47855233e-11 -4.55032532e-10] [ 5.47855233e-11 -1.19375484e-10 -4.55032532e-10] [-5.47855233e-11 1.19375484e-10 -4.55032532e-10] [-2.80334263e-10 -2.80334263e-10 -2.59365659e-29] [ 2.80334263e-10 2.80334263e-10 2.57198246e-29] [ 2.80334263e-10 -2.80334263e-10 -2.65867898e-29] [-2.80334263e-10 2.80334263e-10 2.39858943e-29] [-5.97739708e-10 -1.77061752e-09 -3.40334302e-09] [ 5.97739708e-10 1.77061752e-09 -3.40334302e-09] [ 1.77061752e-09 -5.97739708e-10 -3.40334302e-09] [-1.77061752e-09 5.97739708e-10 -3.40334302e-09] [ 5.97739708e-10 -1.77061752e-09 3.40334302e-09] [-5.97739708e-10 1.77061752e-09 3.40334302e-09] [-1.77061752e-09 -5.97739708e-10 3.40334302e-09] [ 1.77061752e-09 5.97739708e-10 3.40334302e-09]] stress = [ 7.92004246e-12 7.92004246e-12 -2.32634716e-11 2.14438895e-27 2.96871017e-33 -3.13095088e-49] energy per atom = -7.63130054082154 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0