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 13:03:48 -15.628602 0.490423 BFGS: 1 13:03:48 -15.632281 0.476098 BFGS: 2 13:03:48 -15.655618 0.326865 BFGS: 3 13:03:48 -15.671411 0.212597 BFGS: 4 13:03:48 -15.678680 0.257284 BFGS: 5 13:03:48 -15.681039 0.242123 BFGS: 6 13:03:48 -15.689210 0.145271 BFGS: 7 13:03:48 -15.690490 0.052452 BFGS: 8 13:03:48 -15.690689 0.001253 BFGS: 9 13:03:48 -15.690689 0.000080 BFGS: 10 13:03:48 -15.690689 0.000000 BFGS: 11 13:03:48 -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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [8.91652736e-53 9.55670522e-53 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[3.02756295628273, -2.9027360627375686e-18, -7.148689060328169e-38], [-1.513781478141365, 2.62194643169756, -9.777632731386268e-38], [5.950286943169366e-37, -1.491327358657658e-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 3.16696623e-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