element(s): ['W'] AFLOW prototype label: A_cP8_223_ac Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1104'] model name: EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['W', 'W'] representative atom coordinates = [[0. 0. 0. ] [0.25 0. 0.5 ]] spacegroup = 223 cell = [[5.1104, 0, 0], [0, 5.1104, 0], [0, 0, 5.1104]] ========================================= Step Time Energy fmax BFGS: 0 17:44:06 -69.303567 0.159235 BFGS: 1 17:44:06 -69.304572 0.135179 BFGS: 2 17:44:06 -69.307151 0.000902 BFGS: 3 17:44:06 -69.307151 0.000005 BFGS: 4 17:44:06 -69.307151 0.000000 Minimization converged after 4 steps. Maximum force component: 3.405601669692945e-32 eV/Angstrom Maximum stress component: 1.1182533855093358e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W', 'W', 'W', 'W', 'W', 'W', 'W'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.50000000e-01 4.60902710e-39 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.38270813e-38] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.100835053163744, -1.1276837589314512e-32, -1.7426576341479154e-33], [-1.2887830906698103e-32, 5.100835053163744, 3.9042739705473126e-22], [1.2082692489123751e-33, 3.9042739705795287e-22, 5.100835053163744]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.61969359e-32 -1.60412974e-54 -2.09575487e-32] [ 1.04787744e-32 1.60412974e-54 2.09575487e-32] [-2.09575487e-32 -3.14363231e-32 -2.40619461e-54] [ 2.09575487e-32 1.04787744e-32 8.02064869e-55] [ 4.48845148e-65 -2.09575487e-32 -3.40560167e-32] [-5.04694155e-65 2.09575487e-32 1.04787744e-32]] stress = [ 1.11825339e-11 1.11825339e-11 1.11825339e-11 1.31438342e-29 1.57912549e-34 -1.35435786e-52] energy per atom = -8.663393896792465 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0