element(s): ['O', 'Si'] AFLOW prototype label: A2B_cP24_198_ab_2a Parameter names: ['a', 'x1', 'x2', 'x3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.2413', '0.1469944', '0.27586633', '0.018237281', '0.6395963', '0.65590675', '0.054502155'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.1469944 0.1469944 0.1469944 ] [0.6395963 0.65590675 0.05450215] [0.27586633 0.27586633 0.27586633] [0.01823728 0.01823728 0.01823728]] spacegroup = 198 cell = [[7.2413, 0, 0], [0, 7.2413, 0], [0, 0, 7.2413]] ========================================= Step Time Energy fmax BFGS: 0 15:04:14 -216.559380 0.5595 BFGS: 1 15:04:14 -216.596865 0.5225 BFGS: 2 15:04:14 -216.641670 0.4306 BFGS: 3 15:04:14 -216.666384 0.3718 BFGS: 4 15:04:14 -216.712604 0.3598 BFGS: 5 15:04:14 -216.759699 0.4378 BFGS: 6 15:04:14 -216.812363 0.4871 BFGS: 7 15:04:14 -216.869565 0.5981 BFGS: 8 15:04:15 -216.930086 0.6738 BFGS: 9 15:04:15 -216.993126 0.7275 BFGS: 10 15:04:15 -217.057663 0.7719 BFGS: 11 15:04:15 -217.123327 0.8088 BFGS: 12 15:04:15 -217.190162 0.8381 BFGS: 13 15:04:15 -217.257672 0.8600 BFGS: 14 15:04:15 -217.324936 0.8765 BFGS: 15 15:04:15 -217.392346 0.8911 BFGS: 16 15:04:15 -217.459762 0.8994 BFGS: 17 15:04:15 -217.526230 0.9021 BFGS: 18 15:04:15 -217.591299 0.9000 BFGS: 19 15:04:15 -217.654903 0.8918 BFGS: 20 15:04:15 -217.717191 0.8761 BFGS: 21 15:04:15 -217.777222 0.8533 BFGS: 22 15:04:15 -217.834462 0.8269 BFGS: 23 15:04:15 -217.889025 0.7994 BFGS: 24 15:04:15 -217.940622 0.7662 BFGS: 25 15:04:15 -217.988843 0.7236 BFGS: 26 15:04:15 -218.033297 0.6726 BFGS: 27 15:04:15 -218.073560 0.6126 BFGS: 28 15:04:15 -218.109100 0.5441 BFGS: 29 15:04:15 -218.139280 0.4641 BFGS: 30 15:04:15 -218.163675 0.3823 BFGS: 31 15:04:15 -218.181622 0.3083 BFGS: 32 15:04:15 -218.191738 0.1920 BFGS: 33 15:04:15 -218.195571 0.1437 BFGS: 34 15:04:15 -218.207828 0.1668 BFGS: 35 15:04:15 -218.209823 0.1419 BFGS: 36 15:04:15 -218.210841 0.0744 BFGS: 37 15:04:15 -218.211232 0.0235 BFGS: 38 15:04:15 -218.211400 0.0045 BFGS: 39 15:04:15 -218.211422 0.0038 BFGS: 40 15:04:15 -218.211425 0.0021 BFGS: 41 15:04:15 -218.211426 0.0018 BFGS: 42 15:04:15 -218.211427 0.0018 BFGS: 43 15:04:15 -218.211428 0.0011 BFGS: 44 15:04:15 -218.211428 0.0002 BFGS: 45 15:04:15 -218.211428 0.0000 BFGS: 46 15:04:15 -218.211428 0.0000 BFGS: 47 15:04:15 -218.211428 0.0000 BFGS: 48 15:04:15 -218.211428 0.0000 BFGS: 49 15:04:15 -218.211428 0.0000 Minimization converged after 49 steps. Maximum force component: 2.890069967775392e-09 eV/Angstrom Maximum stress component: 4.007190082072146e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.16677043 0.16677043 0.16677043] [0.33322957 0.83322957 0.66677043] [0.83322957 0.66677043 0.33322957] [0.66677043 0.33322957 0.83322957] [0.63280555 0.67823929 0.0076597 ] [0.86719445 0.32176071 0.5076597 ] [0.36719445 0.17823929 0.4923403 ] [0.13280555 0.82176071 0.9923403 ] [0.0076597 0.63280555 0.67823929] [0.5076597 0.86719445 0.32176071] [0.4923403 0.36719445 0.17823929] [0.9923403 0.13280555 0.82176071] [0.67823929 0.0076597 0.63280555] [0.32176071 0.5076597 0.86719445] [0.17823929 0.4923403 0.36719445] [0.82176071 0.9923403 0.13280555] [0.30341125 0.30341125 0.30341125] [0.19658875 0.69658875 0.80341125] [0.69658875 0.80341125 0.19658875] [0.80341125 0.19658875 0.69658875] [0.03132667 0.03132667 0.03132667] [0.46867333 0.96867333 0.53132667] [0.96867333 0.53132667 0.46867333] [0.53132667 0.46867333 0.96867333]] cellpar = Cell([6.8120336128468395, 6.8120336128468395, 6.8120336128468395]) forces = [[ 4.22799439e-10 4.22799439e-10 4.22799439e-10] [-4.22799439e-10 -4.22799439e-10 4.22799439e-10] [-4.22799439e-10 4.22799439e-10 -4.22799439e-10] [ 4.22799439e-10 -4.22799439e-10 -4.22799439e-10] [ 1.52110453e-09 2.89006997e-09 -1.29308294e-09] [-1.52110453e-09 -2.89006997e-09 -1.29308294e-09] [-1.52110453e-09 2.89006997e-09 1.29308294e-09] [ 1.52110453e-09 -2.89006997e-09 1.29308294e-09] [-1.29308294e-09 1.52110453e-09 2.89006997e-09] [-1.29308294e-09 -1.52110453e-09 -2.89006997e-09] [ 1.29308294e-09 -1.52110453e-09 2.89006997e-09] [ 1.29308294e-09 1.52110453e-09 -2.89006997e-09] [ 2.89006997e-09 -1.29308294e-09 1.52110453e-09] [-2.89006997e-09 -1.29308294e-09 -1.52110453e-09] [ 2.89006997e-09 1.29308294e-09 -1.52110453e-09] [-2.89006997e-09 1.29308294e-09 1.52110453e-09] [-1.44355793e-09 -1.44355793e-09 -1.44355793e-09] [ 1.44355793e-09 1.44355793e-09 -1.44355793e-09] [ 1.44355793e-09 -1.44355793e-09 1.44355793e-09] [-1.44355793e-09 1.44355793e-09 1.44355793e-09] [-4.25350243e-10 -4.25350243e-10 -4.25350243e-10] [ 4.25350243e-10 4.25350243e-10 -4.25350243e-10] [ 4.25350243e-10 -4.25350243e-10 4.25350243e-10] [-4.25350243e-10 4.25350243e-10 4.25350243e-10]] stress = [-4.00719008e-11 -4.00719008e-11 -4.00719008e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.092142832205196 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0