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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 18:14:08 -46.793879 1.9410 BFGS: 1 18:14:08 -46.943711 1.8367 BFGS: 2 18:14:08 -47.101466 1.6297 BFGS: 3 18:14:08 -47.207148 1.4706 BFGS: 4 18:14:08 -47.289643 1.3077 BFGS: 5 18:14:08 -47.362953 1.1975 BFGS: 6 18:14:08 -47.436872 1.1459 BFGS: 7 18:14:08 -47.536698 1.1882 BFGS: 8 18:14:08 -47.664849 1.2690 BFGS: 9 18:14:08 -47.801196 1.3397 BFGS: 10 18:14:08 -47.921840 1.3466 BFGS: 11 18:14:08 -48.018471 1.2728 BFGS: 12 18:14:08 -48.101454 1.1946 BFGS: 13 18:14:08 -48.173377 1.0938 BFGS: 14 18:14:08 -48.235297 0.9611 BFGS: 15 18:14:08 -48.287633 0.8643 BFGS: 16 18:14:08 -48.333036 0.7894 BFGS: 17 18:14:08 -48.372737 0.7241 BFGS: 18 18:14:08 -48.407583 0.6623 BFGS: 19 18:14:08 -48.437091 0.5768 BFGS: 20 18:14:08 -48.460323 0.4840 BFGS: 21 18:14:08 -48.475769 0.3508 BFGS: 22 18:14:08 -48.483963 0.2402 BFGS: 23 18:14:08 -48.488639 0.2685 BFGS: 24 18:14:08 -48.497957 0.2876 BFGS: 25 18:14:08 -48.509407 0.2886 BFGS: 26 18:14:08 -48.522827 0.2626 BFGS: 27 18:14:08 -48.537399 0.2252 BFGS: 28 18:14:08 -48.552036 0.1637 BFGS: 29 18:14:08 -48.562312 0.0919 BFGS: 30 18:14:08 -48.564627 0.0445 BFGS: 31 18:14:08 -48.565167 0.0039 BFGS: 32 18:14:08 -48.565174 0.0011 BFGS: 33 18:14:08 -48.565175 0.0006 BFGS: 34 18:14:08 -48.565175 0.0000 BFGS: 35 18:14:08 -48.565175 0.0000 Minimization converged after 35 steps. Maximum force component: 4.210661767173331e-09 eV/Angstrom Maximum stress component: 7.826097602442024e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'Si', 'Si'] basis = [[2.60849397e-01 2.60849397e-01 9.33140573e-34] [7.39150603e-01 7.39150603e-01 0.00000000e+00] [2.39150603e-01 7.60849397e-01 5.00000000e-01] [7.60849397e-01 2.39150603e-01 5.00000000e-01] [0.00000000e+00 0.00000000e+00 1.03599415e-49] [5.00000000e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[4.285121228421051, -4.2781986252844856e-35, 4.101298843940421e-32], [6.99760016336485e-35, 4.285121228421052, 2.5355332921056218e-17], [-3.3151876788320255e-32, 1.8664344994746594e-17, 3.3022762072701433]]) forces = [[-4.21066177e-09 -4.21066177e-09 -2.49147719e-26] [ 4.21066177e-09 4.21066177e-09 2.49147414e-26] [ 4.21066177e-09 -4.21066177e-09 -2.49147312e-26] [-4.21066177e-09 4.21066177e-09 2.49147261e-26] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-7.82609760e-10 -7.82609760e-10 -2.99398178e-10 -1.83483956e-25 -3.48420696e-33 -1.03981829e-48] energy per atom = -8.094195757964512 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0