element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP24_48_eghi_m Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2508', '1.1477432', '0.54880739', '0.53383947', '0.39942263', '0.38668341', '0.4158417', '0.34881125', '0.45181576'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0.25 ] [0.28383947 0. 0. ] [0.14942263 0. 0.5 ] [0. 0.13668341 0. ] [0.1658417 0.09881125 0.20181576]] spacegroup = 48 cell = [[8.2508, 0, 0], [0, 9.4698, 0], [0, 0, 4.5281]] ========================================= Step Time Energy fmax BFGS: 0 18:45:10 -170.875030 3.4485 BFGS: 1 18:45:10 -171.692887 1.4227 BFGS: 2 18:45:10 -171.846555 0.4731 BFGS: 3 18:45:10 -171.880061 0.5083 BFGS: 4 18:45:10 -171.899449 0.5132 BFGS: 5 18:45:10 -171.913526 0.4942 BFGS: 6 18:45:10 -171.936045 0.4309 BFGS: 7 18:45:10 -171.949429 0.3693 BFGS: 8 18:45:10 -171.960301 0.3101 BFGS: 9 18:45:10 -171.973679 0.2886 BFGS: 10 18:45:10 -171.987778 0.3550 BFGS: 11 18:45:10 -172.001969 0.3505 BFGS: 12 18:45:10 -172.015053 0.2976 BFGS: 13 18:45:10 -172.025714 0.2086 BFGS: 14 18:45:10 -172.032712 0.1920 BFGS: 15 18:45:10 -172.034972 0.1922 BFGS: 16 18:45:10 -172.036020 0.1860 BFGS: 17 18:45:10 -172.038989 0.1579 BFGS: 18 18:45:10 -172.042465 0.1695 BFGS: 19 18:45:10 -172.047443 0.1626 BFGS: 20 18:45:10 -172.051587 0.1229 BFGS: 21 18:45:10 -172.053429 0.0993 BFGS: 22 18:45:10 -172.054007 0.0993 BFGS: 23 18:45:10 -172.054341 0.0954 BFGS: 24 18:45:10 -172.054937 0.0886 BFGS: 25 18:45:10 -172.056215 0.0961 BFGS: 26 18:45:10 -172.058748 0.1365 BFGS: 27 18:45:10 -172.061552 0.1460 BFGS: 28 18:45:10 -172.064577 0.1373 BFGS: 29 18:45:10 -172.067554 0.1160 BFGS: 30 18:45:10 -172.070136 0.0847 BFGS: 31 18:45:10 -172.071929 0.0449 BFGS: 32 18:45:10 -172.072467 0.0067 BFGS: 33 18:45:10 -172.072479 0.0027 BFGS: 34 18:45:10 -172.072482 0.0003 BFGS: 35 18:45:10 -172.072482 0.0001 BFGS: 36 18:45:10 -172.072482 0.0000 BFGS: 37 18:45:10 -172.072482 0.0000 BFGS: 38 18:45:10 -172.072482 0.0000 BFGS: 39 18:45:10 -172.072482 0.0000 BFGS: 40 18:45:10 -172.072482 0.0000 BFGS: 41 18:45:10 -172.072482 0.0000 BFGS: 42 18:45:10 -172.072482 0.0000 BFGS: 43 18:45:10 -172.072482 0.0000 Minimization converged after 43 steps. Maximum force component: 2.4430773697473045e-09 eV/Angstrom Maximum stress component: 7.83878427031181e-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 = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.61894381e-01 3.29112814e-37 0.00000000e+00] [7.38105619e-01 0.00000000e+00 0.00000000e+00] [2.38105619e-01 5.00000000e-01 5.00000000e-01] [7.61894381e-01 5.00000000e-01 5.00000000e-01] [1.50482669e-01 2.82116895e-37 5.00000000e-01] [8.49517331e-01 0.00000000e+00 5.00000000e-01] [3.49517331e-01 5.00000000e-01 0.00000000e+00] [6.50482669e-01 5.00000000e-01 3.29137701e-37] [0.00000000e+00 1.39051535e-01 0.00000000e+00] [0.00000000e+00 8.60948465e-01 0.00000000e+00] [5.00000000e-01 3.60948465e-01 5.00000000e-01] [5.00000000e-01 6.39051535e-01 5.00000000e-01] [1.63067224e-01 1.01506874e-01 2.06932163e-01] [8.36932776e-01 8.98493126e-01 2.06932163e-01] [8.36932776e-01 1.01506874e-01 7.93067837e-01] [1.63067224e-01 8.98493126e-01 7.93067837e-01] [3.36932776e-01 3.98493126e-01 2.93067837e-01] [6.63067224e-01 6.01506874e-01 2.93067837e-01] [6.63067224e-01 3.98493126e-01 7.06932163e-01] [3.36932776e-01 6.01506874e-01 7.06932163e-01]] cellpar = Cell([8.451002632950987, 9.351940329019186, 4.617805086820904]) forces = [[ 1.66666640e-30 7.37738011e-30 -4.55350738e-31] [-1.66666640e-30 7.37738011e-30 -9.10701475e-31] [ 8.33333198e-31 3.68869006e-30 -4.55350738e-31] [-1.45833310e-30 7.14683698e-30 3.41513053e-31] [-5.95664617e-10 -1.38325877e-30 -1.36605221e-30] [ 5.95664617e-10 1.84434503e-30 1.82140295e-30] [ 5.95664617e-10 0.00000000e+00 1.82140295e-30] [-5.95664617e-10 -1.84434503e-30 -1.82140295e-30] [-2.44307737e-09 -9.22172514e-31 1.13837684e-31] [ 2.44307737e-09 0.00000000e+00 0.00000000e+00] [ 2.44307737e-09 9.22172514e-31 0.00000000e+00] [-2.44307737e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 2.05019538e-10 0.00000000e+00] [ 0.00000000e+00 -2.05019538e-10 0.00000000e+00] [ 0.00000000e+00 -2.05019538e-10 0.00000000e+00] [ 0.00000000e+00 2.05019538e-10 0.00000000e+00] [ 3.25343311e-10 2.75328006e-10 -1.30335087e-10] [-3.25343311e-10 -2.75328006e-10 -1.30335087e-10] [-3.25343311e-10 2.75328006e-10 1.30335087e-10] [ 3.25343311e-10 -2.75328006e-10 1.30335087e-10] [-3.25343311e-10 -2.75328006e-10 1.30335087e-10] [ 3.25343311e-10 2.75328006e-10 1.30335087e-10] [ 3.25343311e-10 -2.75328006e-10 -1.30335087e-10] [-3.25343311e-10 2.75328006e-10 -1.30335087e-10]] stress = [ 6.11957508e-12 -7.83878427e-11 2.81595959e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -7.169686754358952 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0