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_2004NISTretabulation_W__MO_914556822329_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 15:20:08 -69.303567 0.159235 BFGS: 1 15:20:08 -69.304571 0.135179 BFGS: 2 15:20:08 -69.307151 0.000903 BFGS: 3 15:20:08 -69.307151 0.000005 BFGS: 4 15:20:08 -69.307151 0.000000 Minimization converged after 4 steps. Maximum force component: 1.2574529229007705e-31 eV/Angstrom Maximum stress component: 1.115114804735381e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W', 'W', 'W', 'W', 'W', 'W', 'W'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0. 0.5 ] [0.75 0. 0.5 ] [0.5 0.25 0. ] [0.5 0.75 0. ] [0. 0.5 0.25] [0. 0.5 0.75]] cellpar = Cell([[5.10083504791649, 3.221933464715626e-32, -1.2345766711522375e-32], [6.44398471277046e-33, 5.10083504791649, 3.270129313028212e-27], [-1.0637230566086907e-32, 3.270122869278471e-27, 5.10083504791649]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.25745292e-31 4.19150974e-32 4.19150974e-32] [-8.38301949e-32 2.09575487e-32 2.09575487e-32] [ 4.19150974e-32 8.38301949e-32 -4.19150974e-32] [ 5.29521626e-65 4.19150974e-32 2.68716372e-59] [-4.19150974e-32 4.19150974e-32 8.38301949e-32] [ 2.09575487e-32 2.09575487e-32 8.38301949e-32]] stress = [ 1.11511480e-11 1.11511480e-11 1.11511480e-11 -1.80156876e-27 -3.15825100e-34 4.63149932e-50] energy per atom = -8.663393894883923 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0