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_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 15:47:29 -208.010087 2.7065 BFGS: 1 15:47:29 -208.466115 1.1676 BFGS: 2 15:47:30 -208.576308 0.4181 BFGS: 3 15:47:30 -208.596998 0.2359 BFGS: 4 15:47:31 -208.610900 0.2122 BFGS: 5 15:47:32 -208.618713 0.2106 BFGS: 6 15:47:32 -208.625117 0.1943 BFGS: 7 15:47:32 -208.627160 0.1805 BFGS: 8 15:47:32 -208.628856 0.1671 BFGS: 9 15:47:32 -208.631891 0.1512 BFGS: 10 15:47:32 -208.638032 0.2380 BFGS: 11 15:47:32 -208.644947 0.2587 BFGS: 12 15:47:32 -208.651641 0.2217 BFGS: 13 15:47:32 -208.657072 0.1336 BFGS: 14 15:47:32 -208.659081 0.0271 BFGS: 15 15:47:32 -208.659236 0.0154 BFGS: 16 15:47:32 -208.659277 0.0154 BFGS: 17 15:47:32 -208.659289 0.0157 BFGS: 18 15:47:32 -208.659354 0.0173 BFGS: 19 15:47:32 -208.659447 0.0205 BFGS: 20 15:47:32 -208.659602 0.0261 BFGS: 21 15:47:32 -208.659729 0.0212 BFGS: 22 15:47:32 -208.659787 0.0199 BFGS: 23 15:47:32 -208.659809 0.0187 BFGS: 24 15:47:32 -208.659834 0.0172 BFGS: 25 15:47:32 -208.659891 0.0190 BFGS: 26 15:47:32 -208.660007 0.0293 BFGS: 27 15:47:32 -208.660182 0.0329 BFGS: 28 15:47:32 -208.660326 0.0216 BFGS: 29 15:47:32 -208.660375 0.0064 BFGS: 30 15:47:32 -208.660381 0.0006 BFGS: 31 15:47:32 -208.660381 0.0003 BFGS: 32 15:47:32 -208.660381 0.0002 BFGS: 33 15:47:32 -208.660381 0.0000 BFGS: 34 15:47:32 -208.660381 0.0000 BFGS: 35 15:47:32 -208.660381 0.0000 BFGS: 36 15:47:32 -208.660381 0.0000 BFGS: 37 15:47:32 -208.660381 0.0000 BFGS: 38 15:47:32 -208.660381 0.0000 Minimization converged after 38 steps. Maximum force component: 4.561001444580715e-09 eV/Angstrom Maximum stress component: 4.0129163421989675e-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] [2.70181652e-01 0.00000000e+00 7.87939947e-37] [7.29818348e-01 5.58359817e-36 2.30066285e-36] [2.29818348e-01 5.00000000e-01 5.00000000e-01] [7.70181652e-01 5.00000000e-01 5.00000000e-01] [1.51330530e-01 0.00000000e+00 5.00000000e-01] [8.48669470e-01 2.65661714e-36 5.00000000e-01] [3.48669470e-01 5.00000000e-01 0.00000000e+00] [6.51330530e-01 5.00000000e-01 0.00000000e+00] [0.00000000e+00 1.37101619e-01 0.00000000e+00] [0.00000000e+00 8.62898381e-01 0.00000000e+00] [5.00000000e-01 3.62898381e-01 5.00000000e-01] [5.00000000e-01 6.37101619e-01 5.00000000e-01] [1.63877325e-01 1.00001289e-01 2.06427561e-01] [8.36122675e-01 8.99998711e-01 2.06427561e-01] [8.36122675e-01 1.00001289e-01 7.93572439e-01] [1.63877325e-01 8.99998711e-01 7.93572439e-01] [3.36122675e-01 3.99998711e-01 2.93572439e-01] [6.63877325e-01 6.00001289e-01 2.93572439e-01] [6.63877325e-01 3.99998711e-01 7.06427561e-01] [3.36122675e-01 6.00001289e-01 7.06427561e-01]] cellpar = Cell([8.276413202837054, 9.381046546740025, 4.575891455259797]) forces = [[-4.08058676e-31 1.85008522e-30 -6.76826602e-31] [ 4.89670411e-30 0.00000000e+00 -9.02435469e-31] [ 3.26446941e-30 9.25042609e-31 4.51217734e-31] [-8.16117351e-31 9.25042609e-31 6.76826602e-31] [ 5.48412916e-10 0.00000000e+00 1.80487094e-30] [-5.48412916e-10 -6.93781957e-31 -9.02435469e-31] [-5.48412916e-10 0.00000000e+00 -9.02435469e-31] [ 5.48412916e-10 9.25042609e-31 9.02435469e-31] [ 2.37749190e-09 2.31260652e-31 9.02435469e-31] [-2.37749190e-09 0.00000000e+00 0.00000000e+00] [-2.37749190e-09 -4.62521304e-31 -4.51217734e-31] [ 2.37749190e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 4.56100144e-09 0.00000000e+00] [ 0.00000000e+00 -4.56100144e-09 0.00000000e+00] [ 0.00000000e+00 -4.56100144e-09 0.00000000e+00] [ 0.00000000e+00 4.56100144e-09 0.00000000e+00] [ 8.42346811e-10 -1.92598011e-10 1.26625430e-09] [-8.42346811e-10 1.92598011e-10 1.26625430e-09] [-8.42346811e-10 -1.92598011e-10 -1.26625430e-09] [ 8.42346811e-10 1.92598011e-10 -1.26625430e-09] [-8.42346811e-10 1.92598011e-10 -1.26625430e-09] [ 8.42346811e-10 -1.92598011e-10 -1.26625430e-09] [ 8.42346811e-10 1.92598011e-10 1.26625430e-09] [-8.42346811e-10 -1.92598011e-10 1.26625430e-09]] stress = [4.01291634e-11 3.60668862e-11 1.25070460e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.694182548994682 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0