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 14:46:40 -69.303567 0.159235 BFGS: 1 14:46:40 -69.304572 0.135179 BFGS: 2 14:46:40 -69.307151 0.000902 BFGS: 3 14:46:40 -69.307151 0.000005 BFGS: 4 14:46:40 -69.307151 0.000000 Minimization converged after 4 steps. Maximum force component: 4.191509747314395e-32 eV/Angstrom Maximum stress component: 1.1183559452373269e-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 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.84361084e-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([[5.1008350531637445, -4.027435825761883e-32, -7.793621369818497e-33], [3.70522141891013e-32, 5.1008350531637445, -3.209502349867946e-21], [1.835384322614773e-32, -3.209502349878014e-21, 5.1008350531637445]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.09575487e-32 -1.65473264e-64 -3.20212667e-65] [ 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] [ 7.54095280e-65 -1.31867236e-53 2.09575487e-32] [-1.50819056e-64 2.63734472e-53 -4.19150975e-32]] stress = [1.11835595e-11 1.11835595e-11 1.11835595e-11 1.43145889e-27 1.57912549e-34 2.42374484e-50] energy per atom = -8.663393896792474 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0