element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP6_136_f_a Parameter names: ['a', 'c/a', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2324', '0.63647103', '0.30675261'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'Si'] representative atom coordinates = [[0.30675261 0.30675261 0. ] [0. 0. 0. ]] spacegroup = 136 cell = [[4.2324, 0, 0], [0, 4.2324, 0], [0, 0, 2.6938]] ========================================= Step Time Energy fmax BFGS: 0 18:16:13 -33.542465 3.3900 BFGS: 1 18:16:13 -33.953663 2.9909 BFGS: 2 18:16:13 -34.276940 2.5898 BFGS: 3 18:16:13 -34.534292 2.2464 BFGS: 4 18:16:13 -34.742792 1.9715 BFGS: 5 18:16:13 -34.910913 1.6714 BFGS: 6 18:16:13 -35.045581 1.4158 BFGS: 7 18:16:13 -35.153917 1.2132 BFGS: 8 18:16:13 -35.249383 1.0624 BFGS: 9 18:16:13 -35.344407 0.9521 BFGS: 10 18:16:13 -35.444412 1.1387 BFGS: 11 18:16:13 -35.567167 1.4194 BFGS: 12 18:16:13 -35.743821 1.7491 BFGS: 13 18:16:13 -36.017854 2.1038 BFGS: 14 18:16:13 -36.417099 2.3367 BFGS: 15 18:16:13 -36.880799 2.1836 BFGS: 16 18:16:13 -37.254214 1.3910 BFGS: 17 18:16:13 -37.409522 0.6668 BFGS: 18 18:16:13 -37.420638 0.6060 BFGS: 19 18:16:13 -37.446814 0.4461 BFGS: 20 18:16:13 -37.467542 0.3148 BFGS: 21 18:16:13 -37.481155 0.2007 BFGS: 22 18:16:13 -37.487277 0.1782 BFGS: 23 18:16:13 -37.488640 0.2140 BFGS: 24 18:16:13 -37.491207 0.2440 BFGS: 25 18:16:13 -37.496149 0.2471 BFGS: 26 18:16:13 -37.502285 0.1816 BFGS: 27 18:16:13 -37.506079 0.0704 BFGS: 28 18:16:13 -37.507060 0.0169 BFGS: 29 18:16:13 -37.507158 0.0032 BFGS: 30 18:16:13 -37.507161 0.0013 BFGS: 31 18:16:13 -37.507161 0.0003 BFGS: 32 18:16:13 -37.507161 0.0000 BFGS: 33 18:16:13 -37.507161 0.0000 BFGS: 34 18:16:13 -37.507161 0.0000 BFGS: 35 18:16:13 -37.507161 0.0000 Minimization converged after 35 steps. Maximum force component: 4.472726712004967e-09 eV/Angstrom Maximum stress component: 2.6106035523058296e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[2.44957687e-01 2.44957687e-01 6.67645667e-33] [7.55042313e-01 7.55042313e-01 0.00000000e+00] [2.55042313e-01 7.44957687e-01 5.00000000e-01] [7.44957687e-01 2.55042313e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.499328343612339, -4.90164926409203e-35, 3.4943645761362183e-32], [3.657008730026628e-35, 4.499328343612337, 4.1753464685318484e-17], [-1.362292545134877e-32, 2.6008063750142574e-17, 3.230817846725958]]) forces = [[-4.47272671e-09 -4.47272671e-09 -4.15066033e-26] [ 4.47272671e-09 4.47272671e-09 4.15065436e-26] [ 4.47272671e-09 -4.47272671e-09 -4.15065486e-26] [-4.47272671e-09 4.47272671e-09 4.15065635e-26] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 2.61060355e-10 2.61060355e-10 3.38580315e-11 -6.46627079e-26 -1.69586116e-33 7.71313595e-50] energy per atom = -6.251193500932774 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0