element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP12_92_b_a Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.0168', '1.3894714', '0.30283022', '0.23778777', '0.11033928', '0.18216985'] Parameter values for parameter set 1: ['5.1391', '1.4015489', '0.28644073', '0.24374505', '0.078395954', '0.16640477'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.23778777 0.11033928 0.18216985] [0.30283022 0.30283022 0. ]] spacegroup = 92 cell = [[5.0168, 0, 0], [0, 5.0168, 0], [0, 0, 6.9707]] ========================================= Step Time Energy fmax BFGS: 0 17:17:37 -18.685335 0.331451 BFGS: 1 17:17:37 -18.696871 0.317557 BFGS: 2 17:17:37 -18.744959 0.189887 BFGS: 3 17:17:37 -18.747676 0.178549 BFGS: 4 17:17:37 -18.758892 0.122385 BFGS: 5 17:17:37 -18.761018 0.117948 BFGS: 6 17:17:37 -18.775859 0.097773 BFGS: 7 17:17:37 -18.778945 0.079816 BFGS: 8 17:17:37 -18.779582 0.074130 BFGS: 9 17:17:37 -18.780498 0.067305 BFGS: 10 17:17:37 -18.782337 0.080455 BFGS: 11 17:17:37 -18.786734 0.106644 BFGS: 12 17:17:37 -18.792045 0.121572 BFGS: 13 17:17:38 -18.797685 0.124475 BFGS: 14 17:17:38 -18.802910 0.102412 BFGS: 15 17:17:38 -18.806521 0.053864 BFGS: 16 17:17:38 -18.807180 0.022632 BFGS: 17 17:17:38 -18.807265 0.021522 BFGS: 18 17:17:38 -18.807356 0.023805 BFGS: 19 17:17:38 -18.807436 0.024571 BFGS: 20 17:17:38 -18.807616 0.024191 BFGS: 21 17:17:38 -18.807766 0.021605 BFGS: 22 17:17:38 -18.807874 0.018041 BFGS: 23 17:17:38 -18.807958 0.017928 BFGS: 24 17:17:38 -18.808104 0.017544 BFGS: 25 17:17:38 -18.808388 0.022915 BFGS: 26 17:17:38 -18.808839 0.026928 BFGS: 27 17:17:38 -18.809239 0.018194 BFGS: 28 17:17:38 -18.809375 0.006321 BFGS: 29 17:17:38 -18.809396 0.000544 BFGS: 30 17:17:38 -18.809397 0.000045 BFGS: 31 17:17:38 -18.809397 0.000007 BFGS: 32 17:17:38 -18.809397 0.000001 BFGS: 33 17:17:38 -18.809397 0.000000 BFGS: 34 17:17:38 -18.809397 0.000000 Minimization converged after 34 steps. Maximum force component: 5.68641897341648e-09 eV/Angstrom Maximum stress component: 1.6589570722313828e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.23662847 0.11545058 0.18426786] [0.76337153 0.88454942 0.68426786] [0.38454942 0.73662847 0.43426786] [0.61545058 0.26337153 0.93426786] [0.26337153 0.61545058 0.06573214] [0.73662847 0.38454942 0.56573214] [0.11545058 0.23662847 0.81573214] [0.88454942 0.76337153 0.31573214] [0.3089449 0.3089449 0. ] [0.6910551 0.6910551 0.5 ] [0.1910551 0.8089449 0.25 ] [0.8089449 0.1910551 0.75 ]] cellpar = Cell([[4.943318294851618, -2.466295702387239e-36, -6.740710730893982e-39], [-1.4026523788447932e-36, 4.9433182948516174, 2.7714376788841287e-18], [1.4092122252802158e-37, 3.872176571798583e-18, 6.6519913508037085]]) forces = [[ 2.05656497e-09 4.24943426e-09 -6.27050037e-10] [-2.05656497e-09 -4.24943426e-09 -6.27050037e-10] [-4.24943426e-09 2.05656497e-09 -6.27050037e-10] [ 4.24943426e-09 -2.05656497e-09 -6.27050037e-10] [-2.05656497e-09 4.24943426e-09 6.27050037e-10] [ 2.05656497e-09 -4.24943426e-09 6.27050037e-10] [ 4.24943426e-09 2.05656497e-09 6.27050037e-10] [-4.24943426e-09 -2.05656497e-09 6.27050037e-10] [-5.68641897e-09 -5.68641897e-09 -3.18837997e-27] [ 5.68641897e-09 5.68641897e-09 3.18772404e-27] [ 5.68641897e-09 -5.68641897e-09 -3.18805200e-27] [-5.68641897e-09 5.68641897e-09 3.18756005e-27]] stress = [-1.65895707e-10 -1.65895707e-10 -5.83525408e-11 -1.05782368e-27 -7.49687387e-34 -5.58652439e-51] energy per atom = -1.5674497295550749 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.24374505 0.07839595 0.16640477] [0.28644073 0.28644073 0. ]] spacegroup = 92 cell = [[5.1391, 0, 0], [0, 5.1391, 0], [0, 0, 7.2027]] ========================================= Step Time Energy fmax BFGS: 0 17:17:41 -18.538415 0.231400 BFGS: 1 17:17:41 -18.540605 0.229571 BFGS: 2 17:17:41 -18.568778 0.199709 BFGS: 3 17:17:41 -18.590120 0.214507 BFGS: 4 17:17:41 -18.607573 0.301854 BFGS: 5 17:17:41 -18.623258 0.368767 BFGS: 6 17:17:41 -18.638429 0.415602 BFGS: 7 17:17:41 -18.653647 0.442651 BFGS: 8 17:17:41 -18.668983 0.451383 BFGS: 9 17:17:41 -18.684204 0.442936 BFGS: 10 17:17:41 -18.698958 0.417545 BFGS: 11 17:17:41 -18.712502 0.368948 BFGS: 12 17:17:41 -18.724728 0.294117 BFGS: 13 17:17:41 -18.735505 0.183428 BFGS: 14 17:17:41 -18.744637 0.185958 BFGS: 15 17:17:41 -18.753950 0.220037 BFGS: 16 17:17:41 -18.770218 0.220394 BFGS: 17 17:17:41 -18.782528 0.189132 BFGS: 18 17:17:41 -18.791917 0.118350 BFGS: 19 17:17:41 -18.796771 0.089741 BFGS: 20 17:17:41 -18.798828 0.085317 BFGS: 21 17:17:41 -18.800382 0.068735 BFGS: 22 17:17:41 -18.801972 0.045484 BFGS: 23 17:17:41 -18.803091 0.039254 BFGS: 24 17:17:41 -18.803606 0.052825 BFGS: 25 17:17:41 -18.803791 0.056969 BFGS: 26 17:17:41 -18.803960 0.057466 BFGS: 27 17:17:41 -18.804268 0.054437 BFGS: 28 17:17:41 -18.804730 0.045593 BFGS: 29 17:17:41 -18.805254 0.033413 BFGS: 30 17:17:41 -18.805669 0.039266 BFGS: 31 17:17:41 -18.806029 0.038308 BFGS: 32 17:17:41 -18.806561 0.033688 BFGS: 33 17:17:41 -18.807469 0.031781 BFGS: 34 17:17:41 -18.808585 0.023924 BFGS: 35 17:17:41 -18.809239 0.011045 BFGS: 36 17:17:41 -18.809383 0.003672 BFGS: 37 17:17:41 -18.809396 0.000389 BFGS: 38 17:17:41 -18.809397 0.000034 BFGS: 39 17:17:41 -18.809397 0.000005 BFGS: 40 17:17:41 -18.809397 0.000001 BFGS: 41 17:17:41 -18.809397 0.000000 BFGS: 42 17:17:41 -18.809397 0.000000 Minimization converged after 42 steps. Maximum force component: 2.8254914695709613e-09 eV/Angstrom Maximum stress component: 3.512987695079828e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[2.36628475e-01 1.15450581e-01 1.84267856e-01] [7.63371525e-01 8.84549419e-01 6.84267856e-01] [3.84549419e-01 7.36628475e-01 4.34267856e-01] [6.15450581e-01 2.63371525e-01 9.34267856e-01] [2.63371525e-01 6.15450581e-01 6.57321437e-02] [7.36628475e-01 3.84549419e-01 5.65732144e-01] [1.15450581e-01 2.36628475e-01 8.15732144e-01] [8.84549419e-01 7.63371525e-01 3.15732144e-01] [3.08944900e-01 3.08944900e-01 1.78348525e-32] [6.91055100e-01 6.91055100e-01 5.00000000e-01] [1.91055100e-01 8.08944900e-01 2.50000000e-01] [8.08944900e-01 1.91055100e-01 7.50000000e-01]] cellpar = Cell([[4.943318293795672, 2.394541686139419e-36, 3.8136509279007445e-38], [1.5118647902146511e-37, 4.943318293795667, 1.3038585824890496e-17], [1.2671470645759002e-37, 1.880266624377702e-17, 6.65199135276962]]) forces = [[-2.14584546e-09 2.82549147e-09 4.14803636e-10] [ 2.14584546e-09 -2.82549147e-09 4.14803636e-10] [-2.82549147e-09 -2.14584546e-09 4.14803636e-10] [ 2.82549147e-09 2.14584546e-09 4.14803636e-10] [ 2.14584546e-09 2.82549147e-09 -4.14803636e-10] [-2.14584546e-09 -2.82549147e-09 -4.14803636e-10] [ 2.82549147e-09 -2.14584546e-09 -4.14803636e-10] [-2.82549147e-09 2.14584546e-09 -4.14803636e-10] [-1.59690099e-09 -1.59690099e-09 -4.21135902e-27] [ 1.59690099e-09 1.59690099e-09 4.21226093e-27] [ 1.59690099e-09 -1.59690099e-09 -4.21201495e-27] [-1.59690099e-09 1.59690099e-09 4.21242491e-27]] stress = [-3.51298770e-10 -3.51298770e-10 -1.64272067e-10 3.30389687e-28 1.02556456e-48 4.03084152e-63] energy per atom = -1.5674497295550733 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0