element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_13_abce_g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.6809', '1.0008118', '2.0882309', '128.4621', '0.82999829', '0.84805255', '0.27391566', '0.55606765'] 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. 0. 0. ] [0.5 0.5 0. ] [0. 0.5 0. ] [0. 0.82999829 0.25 ] [0.84805255 0.27391566 0.55606765]] spacegroup = 13 cell = [[4.6809, 0, 0], [0, 4.6847, 0], [-6.0798945259744, 0, 7.6538616131353]] ========================================= Step Time Energy fmax BFGS: 0 16:30:40 -98.159393 1.3800 BFGS: 1 16:30:40 -98.259048 0.8408 BFGS: 2 16:30:40 -98.297657 0.7962 BFGS: 3 16:30:40 -98.386454 0.6921 BFGS: 4 16:30:40 -98.446867 0.6024 BFGS: 5 16:30:40 -98.490909 0.5945 BFGS: 6 16:30:40 -98.526467 0.6552 BFGS: 7 16:30:40 -98.557232 0.6138 BFGS: 8 16:30:40 -98.582968 0.4641 BFGS: 9 16:30:40 -98.600035 0.3195 BFGS: 10 16:30:40 -98.604824 0.3236 BFGS: 11 16:30:40 -98.610646 0.3004 BFGS: 12 16:30:40 -98.615292 0.2569 BFGS: 13 16:30:40 -98.622476 0.1887 BFGS: 14 16:30:40 -98.629741 0.1936 BFGS: 15 16:30:40 -98.635173 0.1343 BFGS: 16 16:30:40 -98.637178 0.1140 BFGS: 17 16:30:40 -98.637897 0.0931 BFGS: 18 16:30:40 -98.638863 0.0802 BFGS: 19 16:30:40 -98.640522 0.1256 BFGS: 20 16:30:40 -98.643164 0.1748 BFGS: 21 16:30:40 -98.646185 0.1700 BFGS: 22 16:30:40 -98.649056 0.1051 BFGS: 23 16:30:41 -98.650693 0.0689 BFGS: 24 16:30:41 -98.651471 0.0803 BFGS: 25 16:30:41 -98.652617 0.1030 BFGS: 26 16:30:41 -98.654932 0.1262 BFGS: 27 16:30:41 -98.657599 0.1252 BFGS: 28 16:30:41 -98.660529 0.1030 BFGS: 29 16:30:41 -98.663301 0.1000 BFGS: 30 16:30:41 -98.665080 0.1160 BFGS: 31 16:30:41 -98.666052 0.1236 BFGS: 32 16:30:41 -98.667104 0.1224 BFGS: 33 16:30:41 -98.668439 0.1131 BFGS: 34 16:30:41 -98.670248 0.0950 BFGS: 35 16:30:41 -98.672382 0.0860 BFGS: 36 16:30:41 -98.674928 0.0523 BFGS: 37 16:30:41 -98.675308 0.0208 BFGS: 38 16:30:41 -98.675356 0.0034 BFGS: 39 16:30:41 -98.675361 0.0012 BFGS: 40 16:30:41 -98.675362 0.0006 BFGS: 41 16:30:41 -98.675362 0.0001 BFGS: 42 16:30:41 -98.675362 0.0000 BFGS: 43 16:30:41 -98.675362 0.0000 BFGS: 44 16:30:41 -98.675362 0.0000 BFGS: 45 16:30:41 -98.675362 0.0000 BFGS: 46 16:30:41 -98.675362 0.0000 Minimization converged after 46 steps. Maximum force component: 3.1142778812608187e-09 eV/Angstrom Maximum stress component: 8.19188079572263e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.94886986e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.00016827e-35 5.00000000e-01 5.46383886e-35] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.38422245e-01 2.50000000e-01] [9.22383456e-16 1.61577755e-01 7.50000000e-01] [8.51093682e-01 2.72175317e-01 5.53306968e-01] [1.48906318e-01 2.72175317e-01 9.46693032e-01] [1.48906318e-01 7.27824683e-01 4.46693032e-01] [8.51093682e-01 7.27824683e-01 5.33069678e-02]] cellpar = Cell([[4.814419807994466, 7.620192273922411e-19, -0.12520612718828916], [9.340260024465235e-19, 4.806874619634491, -3.5010961765422776e-18], [-6.475612531322033, -6.4377270241354266e-18, 7.218139772415496]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.86704017e-28 1.98036210e-09 -1.44244985e-27] [-3.86704017e-28 -1.98036210e-09 1.44244985e-27] [-1.16364675e-09 -6.15469870e-10 -3.11427788e-09] [ 1.16364675e-09 -6.15469870e-10 3.11427788e-09] [ 1.16364675e-09 6.15469870e-10 3.11427788e-09] [-1.16364675e-09 6.15469870e-10 -3.11427788e-09]] stress = [-8.19188080e-11 -2.41374615e-11 3.68660180e-12 -3.60434692e-31 -4.68961706e-12 1.26625245e-29] energy per atom = -8.222946819974856 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0