element(s): ['H', 'W'] AFLOW prototype label: AB_hP4_194_a_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.9605', '1.6139503'] model name: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'W'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.9605, 0, 0], [-1.48025, 2.5638682079038, 0], [0, 0, 4.7781]] ========================================= Step Time Energy fmax BFGS: 0 12:50:04 -15.628602 0.490423 BFGS: 1 12:50:04 -15.632281 0.476098 BFGS: 2 12:50:04 -15.655618 0.326865 BFGS: 3 12:50:05 -15.671411 0.212597 BFGS: 4 12:50:05 -15.678680 0.257284 BFGS: 5 12:50:05 -15.681039 0.242123 BFGS: 6 12:50:05 -15.689210 0.145271 BFGS: 7 12:50:05 -15.690490 0.052452 BFGS: 8 12:50:05 -15.690689 0.001253 BFGS: 9 12:50:05 -15.690689 0.000080 BFGS: 10 12:50:05 -15.690689 0.000000 BFGS: 11 12:50:05 -15.690689 0.000000 Minimization converged after 11 steps. Maximum force component: 3.75136860924085e-32 eV/Angstrom Maximum stress component: 3.409614917392395e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'W', 'W'] basis = [[0. 0. 0. ] [0. 0. 0.5 ] [0.33333333 0.66666667 0.25 ] [0.66666667 0.33333333 0.75 ]] cellpar = Cell([[3.02756295628273, -2.9027360627375686e-18, 1.218666472443529e-37], [-1.513781478141365, 2.62194643169756, -1.0166091460886538e-36], [-1.5159938715224052e-37, 7.114394209406263e-36, 4.565207682414242]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.10979955e-33 5.38633082e-33 3.75136861e-32] [-1.24391982e-32 5.38633082e-33 -3.75136861e-32]] stress = [-1.15293802e-11 -1.15293802e-11 -3.40961492e-11 1.71626701e-34 -1.48633083e-34 5.27076308e-28] energy per atom = -3.9226723179229435 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0