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 16:23:58 -216.559380 0.559536 BFGS: 1 16:23:59 -216.596865 0.522473 BFGS: 2 16:23:59 -216.641670 0.430557 BFGS: 3 16:23:59 -216.666384 0.371781 BFGS: 4 16:23:59 -216.712604 0.359759 BFGS: 5 16:23:59 -216.759699 0.437757 BFGS: 6 16:23:59 -216.812363 0.487132 BFGS: 7 16:23:59 -216.869565 0.598135 BFGS: 8 16:23:59 -216.930086 0.673831 BFGS: 9 16:23:59 -216.993126 0.727516 BFGS: 10 16:23:59 -217.057663 0.771943 BFGS: 11 16:23:59 -217.123327 0.808792 BFGS: 12 16:23:59 -217.190162 0.838083 BFGS: 13 16:23:59 -217.257672 0.860003 BFGS: 14 16:23:59 -217.324936 0.876467 BFGS: 15 16:23:59 -217.392346 0.891078 BFGS: 16 16:23:59 -217.459762 0.899371 BFGS: 17 16:23:59 -217.526230 0.902059 BFGS: 18 16:24:00 -217.591299 0.899982 BFGS: 19 16:24:00 -217.654903 0.891802 BFGS: 20 16:24:00 -217.717191 0.876107 BFGS: 21 16:24:00 -217.777222 0.853312 BFGS: 22 16:24:00 -217.834462 0.826913 BFGS: 23 16:24:00 -217.889025 0.799436 BFGS: 24 16:24:00 -217.940622 0.766213 BFGS: 25 16:24:00 -217.988843 0.723628 BFGS: 26 16:24:00 -218.033297 0.672556 BFGS: 27 16:24:00 -218.073560 0.612607 BFGS: 28 16:24:00 -218.109100 0.544144 BFGS: 29 16:24:00 -218.139280 0.464144 BFGS: 30 16:24:00 -218.163675 0.382347 BFGS: 31 16:24:00 -218.181622 0.308295 BFGS: 32 16:24:00 -218.191738 0.192021 BFGS: 33 16:24:00 -218.195571 0.143657 BFGS: 34 16:24:00 -218.207828 0.166791 BFGS: 35 16:24:00 -218.209823 0.141915 BFGS: 36 16:24:00 -218.210841 0.074425 BFGS: 37 16:24:00 -218.211232 0.023506 BFGS: 38 16:24:00 -218.211400 0.004527 BFGS: 39 16:24:00 -218.211422 0.003845 BFGS: 40 16:24:00 -218.211425 0.002107 BFGS: 41 16:24:00 -218.211426 0.001822 BFGS: 42 16:24:00 -218.211427 0.001844 BFGS: 43 16:24:00 -218.211428 0.001057 BFGS: 44 16:24:00 -218.211428 0.000207 BFGS: 45 16:24:00 -218.211428 0.000011 BFGS: 46 16:24:00 -218.211428 0.000002 BFGS: 47 16:24:00 -218.211428 0.000000 BFGS: 48 16:24:00 -218.211428 0.000000 BFGS: 49 16:24:00 -218.211428 0.000000 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