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 17:00:59 -208.010087 2.706519 BFGS: 1 17:00:59 -208.466115 1.167574 BFGS: 2 17:00:59 -208.576308 0.418093 BFGS: 3 17:00:59 -208.596998 0.235879 BFGS: 4 17:00:59 -208.610900 0.212190 BFGS: 5 17:00:59 -208.618713 0.210648 BFGS: 6 17:00:59 -208.625117 0.194263 BFGS: 7 17:00:59 -208.627160 0.180501 BFGS: 8 17:00:59 -208.628856 0.167097 BFGS: 9 17:00:59 -208.631891 0.151163 BFGS: 10 17:00:59 -208.638032 0.238041 BFGS: 11 17:00:59 -208.644947 0.258704 BFGS: 12 17:01:00 -208.651641 0.221716 BFGS: 13 17:01:00 -208.657072 0.133648 BFGS: 14 17:01:00 -208.659081 0.027117 BFGS: 15 17:01:00 -208.659236 0.015444 BFGS: 16 17:01:00 -208.659277 0.015442 BFGS: 17 17:01:00 -208.659289 0.015658 BFGS: 18 17:01:00 -208.659354 0.017304 BFGS: 19 17:01:00 -208.659447 0.020544 BFGS: 20 17:01:00 -208.659602 0.026086 BFGS: 21 17:01:00 -208.659729 0.021235 BFGS: 22 17:01:00 -208.659787 0.019916 BFGS: 23 17:01:00 -208.659809 0.018664 BFGS: 24 17:01:00 -208.659834 0.017231 BFGS: 25 17:01:00 -208.659891 0.018977 BFGS: 26 17:01:00 -208.660007 0.029339 BFGS: 27 17:01:00 -208.660182 0.032856 BFGS: 28 17:01:00 -208.660326 0.021624 BFGS: 29 17:01:00 -208.660375 0.006446 BFGS: 30 17:01:00 -208.660381 0.000607 BFGS: 31 17:01:00 -208.660381 0.000343 BFGS: 32 17:01:01 -208.660381 0.000183 BFGS: 33 17:01:01 -208.660381 0.000025 BFGS: 34 17:01:01 -208.660381 0.000002 BFGS: 35 17:01:01 -208.660381 0.000000 BFGS: 36 17:01:01 -208.660381 0.000000 BFGS: 37 17:01:01 -208.660381 0.000000 BFGS: 38 17:01:01 -208.660381 0.000000 Minimization converged after 38 steps. Maximum force component: 4.560998655145366e-09 eV/Angstrom Maximum stress component: 4.012925367402679e-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 6.65329838e-36 0.00000000e+00] [7.29818348e-01 4.42971386e-36 2.16419530e-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 7.05293382e-37 5.00000000e-01] [3.48669470e-01 5.00000000e-01 0.00000000e+00] [6.51330530e-01 5.00000000e-01 4.46484093e-37] [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([8.276413202837048, 9.381046546740027, 4.575891455259798]) forces = [[ 1.63223470e-30 7.40034087e-30 2.25608867e-31] [ 0.00000000e+00 -3.70017044e-30 4.51217734e-31] [-1.63223470e-30 0.00000000e+00 0.00000000e+00] [-1.63223470e-30 2.77512783e-30 -5.64022168e-32] [ 5.48397137e-10 0.00000000e+00 0.00000000e+00] [-5.48397137e-10 0.00000000e+00 0.00000000e+00] [-5.48397137e-10 0.00000000e+00 0.00000000e+00] [ 5.48397137e-10 -2.89075815e-32 0.00000000e+00] [ 2.37751727e-09 0.00000000e+00 2.82011084e-32] [-2.37751727e-09 0.00000000e+00 0.00000000e+00] [-2.37751727e-09 0.00000000e+00 0.00000000e+00] [ 2.37751727e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 4.56099866e-09 0.00000000e+00] [ 0.00000000e+00 -4.56099866e-09 0.00000000e+00] [ 0.00000000e+00 -4.56099866e-09 0.00000000e+00] [ 0.00000000e+00 4.56099866e-09 0.00000000e+00] [ 8.42362830e-10 -1.92570258e-10 1.26627887e-09] [-8.42362830e-10 1.92570258e-10 1.26627887e-09] [-8.42362830e-10 -1.92570258e-10 -1.26627887e-09] [ 8.42362830e-10 1.92570258e-10 -1.26627887e-09] [-8.42362830e-10 1.92570258e-10 -1.26627887e-09] [ 8.42362830e-10 -1.92570258e-10 -1.26627887e-09] [ 8.42362830e-10 1.92570258e-10 1.26627887e-09] [-8.42362830e-10 -1.92570258e-10 1.26627887e-09]] stress = [4.01292537e-11 3.60679818e-11 1.25076192e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -8.694182548994684 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0