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_W__MO_524392058194_005 ==== 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 10:46:55 -69.303563 0.159061 BFGS: 1 10:46:55 -69.304567 0.135220 BFGS: 2 10:46:55 -69.307153 0.001756 BFGS: 3 10:46:56 -69.307153 0.000012 BFGS: 4 10:46:56 -69.307153 0.000000 Minimization converged after 4 steps. Maximum force component: 3.1436234002310085e-32 eV/Angstrom Maximum stress component: 5.982709679764789e-10 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 7.37446427e-38 5.00000000e-01] [7.50000000e-01 3.68723213e-38 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [1.59181527e-39 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.100820595448762, 1.1678772620313942e-32, -1.9899213259704683e-32], [-1.1277781156458101e-32, 5.100820595448762, 3.0920419701096987e-21], [-2.0207461600552547e-33, 3.092041970098019e-21, 5.100820595448762]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.14362340e-32 -6.35205997e-54 -1.04787447e-32] [ 1.04787447e-32 6.35205997e-54 1.04787447e-32] [-1.04787447e-32 5.23937233e-33 3.17602998e-54] [ 1.04787447e-32 -5.23937233e-33 -3.17602998e-54] [ 1.90169610e-65 -1.04787447e-32 1.04787447e-32] [-1.90169610e-65 1.04787447e-32 -1.04787447e-32]] stress = [ 5.98270968e-10 5.98270968e-10 5.98270968e-10 1.32468924e-25 3.15826889e-34 -1.09593990e-51] energy per atom = -8.663394155991567 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0