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 15:42:27 -274.066529 1.3662 BFGS: 1 15:42:28 -274.483364 0.7086 BFGS: 2 15:42:28 -274.642584 0.2756 BFGS: 3 15:42:28 -274.659780 0.2228 BFGS: 4 15:42:29 -274.675910 0.1713 BFGS: 5 15:42:29 -274.686356 0.1865 BFGS: 6 15:42:30 -274.697762 0.1122 BFGS: 7 15:42:31 -274.702602 0.0927 BFGS: 8 15:42:34 -274.706473 0.0796 BFGS: 9 15:42:37 -274.711097 0.1113 BFGS: 10 15:42:40 -274.715641 0.1172 BFGS: 11 15:42:43 -274.718261 0.0716 BFGS: 12 15:42:45 -274.719388 0.0445 BFGS: 13 15:42:47 -274.720106 0.0514 BFGS: 14 15:42:49 -274.720768 0.0489 BFGS: 15 15:42:51 -274.721305 0.0479 BFGS: 16 15:42:52 -274.721737 0.0462 BFGS: 17 15:42:53 -274.722064 0.0449 BFGS: 18 15:42:55 -274.722275 0.0443 BFGS: 19 15:42:57 -274.722411 0.0441 BFGS: 20 15:42:58 -274.722564 0.0438 BFGS: 21 15:43:00 -274.722847 0.0427 BFGS: 22 15:43:01 -274.723366 0.0560 BFGS: 23 15:43:02 -274.724121 0.0599 BFGS: 24 15:43:04 -274.724854 0.0362 BFGS: 25 15:43:05 -274.725320 0.0257 BFGS: 26 15:43:06 -274.725560 0.0186 BFGS: 27 15:43:08 -274.725739 0.0246 BFGS: 28 15:43:08 -274.725883 0.0175 BFGS: 29 15:43:10 -274.725999 0.0147 BFGS: 30 15:43:12 -274.726101 0.0135 BFGS: 31 15:43:12 -274.726189 0.0159 BFGS: 32 15:43:14 -274.726246 0.0127 BFGS: 33 15:43:15 -274.726279 0.0115 BFGS: 34 15:43:17 -274.726313 0.0107 BFGS: 35 15:43:18 -274.726378 0.0139 BFGS: 36 15:43:19 -274.726500 0.0228 BFGS: 37 15:43:22 -274.726667 0.0261 BFGS: 38 15:43:22 -274.726784 0.0158 BFGS: 39 15:43:22 -274.726816 0.0038 BFGS: 40 15:43:23 -274.726819 0.0005 BFGS: 41 15:43:24 -274.726819 0.0003 BFGS: 42 15:43:26 -274.726819 0.0003 BFGS: 43 15:43:27 -274.726819 0.0001 BFGS: 44 15:43:28 -274.726819 0.0000 BFGS: 45 15:43:29 -274.726819 0.0000 BFGS: 46 15:43:30 -274.726819 0.0000 BFGS: 47 15:43:32 -274.726819 0.0000 BFGS: 48 15:43:33 -274.726819 0.0000 BFGS: 49 15:43:34 -274.726819 0.0000 BFGS: 50 15:43:35 -274.726819 0.0000 BFGS: 51 15:43:35 -274.726819 0.0000 Minimization converged after 51 steps. Maximum force component: 3.502736895671931e-09 eV/Angstrom Maximum stress component: 2.326428426084191e-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, 3.642511175708516e-36, 1.6080850598670376e-39], [6.127214843236494e-37, 7.555817268921891, 5.368358612065378e-19], [2.283302091938231e-37, 6.178861715962639e-19, 8.792071197066168]]) forces = [[ 3.35138126e-09 7.04790933e-10 3.50273690e-09] [-3.35138126e-09 -7.04790933e-10 3.50273690e-09] [-7.04790933e-10 3.35138126e-09 3.50273690e-09] [ 7.04790933e-10 -3.35138126e-09 3.50273690e-09] [-3.35138126e-09 7.04790933e-10 -3.50273690e-09] [ 3.35138126e-09 -7.04790933e-10 -3.50273690e-09] [ 7.04790933e-10 3.35138126e-09 -3.50273690e-09] [-7.04790933e-10 -3.35138126e-09 -3.50273690e-09] [-1.21502558e-10 -2.31962275e-10 -3.60457262e-10] [ 1.21502558e-10 2.31962275e-10 -3.60457262e-10] [ 2.31962275e-10 -1.21502558e-10 -3.60457262e-10] [-2.31962275e-10 1.21502558e-10 -3.60457262e-10] [ 1.21502558e-10 -2.31962275e-10 3.60457262e-10] [-1.21502558e-10 2.31962275e-10 3.60457262e-10] [-2.31962275e-10 -1.21502558e-10 3.60457262e-10] [ 2.31962275e-10 1.21502558e-10 3.60457262e-10] [-1.19396959e-10 5.47578961e-11 4.55075144e-10] [ 1.19396959e-10 -5.47578961e-11 4.55075144e-10] [-5.47578961e-11 -1.19396959e-10 4.55075144e-10] [ 5.47578961e-11 1.19396959e-10 4.55075144e-10] [ 1.19396959e-10 5.47578961e-11 -4.55075144e-10] [-1.19396959e-10 -5.47578961e-11 -4.55075144e-10] [ 5.47578961e-11 -1.19396959e-10 -4.55075144e-10] [-5.47578961e-11 1.19396959e-10 -4.55075144e-10] [-2.80372321e-10 -2.80372321e-10 -1.64524089e-29] [ 2.80372321e-10 2.80372321e-10 1.81863392e-29] [ 2.80372321e-10 -2.80372321e-10 -1.90533043e-29] [-2.80372321e-10 2.80372321e-10 1.99202695e-29] [-5.97805454e-10 -1.77059637e-09 -3.40334925e-09] [ 5.97805454e-10 1.77059637e-09 -3.40334925e-09] [ 1.77059637e-09 -5.97805454e-10 -3.40334925e-09] [-1.77059637e-09 5.97805454e-10 -3.40334925e-09] [ 5.97805454e-10 -1.77059637e-09 3.40334925e-09] [-5.97805454e-10 1.77059637e-09 3.40334925e-09] [-1.77059637e-09 -5.97805454e-10 3.40334925e-09] [ 1.77059637e-09 5.97805454e-10 3.40334925e-09]] stress = [ 7.91946296e-12 7.91946296e-12 -2.32642843e-11 3.53993883e-28 -2.96871017e-33 8.08901288e-50] energy per atom = -7.631300540821542 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0