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 14:54:09 -98.159393 1.379970 BFGS: 1 14:54:09 -98.259048 0.840804 BFGS: 2 14:54:09 -98.297657 0.796243 BFGS: 3 14:54:09 -98.386454 0.692104 BFGS: 4 14:54:09 -98.446867 0.602392 BFGS: 5 14:54:09 -98.490909 0.594491 BFGS: 6 14:54:09 -98.526467 0.655168 BFGS: 7 14:54:09 -98.557232 0.613788 BFGS: 8 14:54:09 -98.582968 0.464133 BFGS: 9 14:54:09 -98.600035 0.319540 BFGS: 10 14:54:09 -98.604824 0.323619 BFGS: 11 14:54:09 -98.610646 0.300380 BFGS: 12 14:54:09 -98.615292 0.256925 BFGS: 13 14:54:09 -98.622476 0.188682 BFGS: 14 14:54:09 -98.629741 0.193580 BFGS: 15 14:54:09 -98.635173 0.134315 BFGS: 16 14:54:09 -98.637178 0.114048 BFGS: 17 14:54:09 -98.637897 0.093090 BFGS: 18 14:54:09 -98.638863 0.080153 BFGS: 19 14:54:09 -98.640522 0.125560 BFGS: 20 14:54:09 -98.643164 0.174762 BFGS: 21 14:54:09 -98.646185 0.170033 BFGS: 22 14:54:09 -98.649056 0.105122 BFGS: 23 14:54:09 -98.650693 0.068887 BFGS: 24 14:54:09 -98.651471 0.080289 BFGS: 25 14:54:09 -98.652617 0.103019 BFGS: 26 14:54:09 -98.654932 0.126196 BFGS: 27 14:54:09 -98.657599 0.125235 BFGS: 28 14:54:09 -98.660529 0.102997 BFGS: 29 14:54:09 -98.663301 0.099989 BFGS: 30 14:54:09 -98.665080 0.115978 BFGS: 31 14:54:09 -98.666052 0.123577 BFGS: 32 14:54:09 -98.667104 0.122397 BFGS: 33 14:54:09 -98.668439 0.113078 BFGS: 34 14:54:09 -98.670248 0.095013 BFGS: 35 14:54:09 -98.672382 0.086012 BFGS: 36 14:54:09 -98.674928 0.052286 BFGS: 37 14:54:09 -98.675308 0.020750 BFGS: 38 14:54:09 -98.675356 0.003431 BFGS: 39 14:54:09 -98.675361 0.001240 BFGS: 40 14:54:09 -98.675362 0.000622 BFGS: 41 14:54:09 -98.675362 0.000144 BFGS: 42 14:54:09 -98.675362 0.000043 BFGS: 43 14:54:09 -98.675362 0.000011 BFGS: 44 14:54:09 -98.675362 0.000001 BFGS: 45 14:54:09 -98.675362 0.000000 BFGS: 46 14:54:09 -98.675362 0.000000 Minimization converged after 46 steps. Maximum force component: 3.1144813573729547e-09 eV/Angstrom Maximum stress component: 8.191691645926747e-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] [9.22414803e-17 8.01323145e-35 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.55132626e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.00075720e-35 5.00000000e-01 0.00000000e+00] [9.23235675e-17 5.00000000e-01 5.00000000e-01] [1.38499868e-16 8.38422245e-01 2.50000000e-01] [5.53475409e-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([[4.814419807994464, -6.151834950595946e-19, -0.1252061271882915], [-7.90404173081255e-19, 4.806874619634493, 1.567222686036882e-18], [-6.475612531322035, 3.476127952592058e-18, 7.2181397724155]]) 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] [-3.25653388e-28 1.98047412e-09 6.45709367e-28] [ 3.25653388e-28 -1.98047412e-09 -6.45709367e-28] [-1.16345402e-09 -6.15327594e-10 -3.11448136e-09] [ 1.16345402e-09 -6.15327594e-10 3.11448136e-09] [ 1.16345402e-09 6.15327594e-10 3.11448136e-09] [-1.16345402e-09 6.15327594e-10 -3.11448136e-09]] stress = [-8.19169165e-11 -2.41349068e-11 3.68335463e-12 3.05097714e-31 -4.68973159e-12 -1.07153873e-29] energy per atom = -8.222946819974847 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0