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_MasonNguyenManhBecquart_2017_W__MO_268730733493_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 14:27:54 -69.386600 0.0942 BFGS: 1 14:27:54 -69.386923 0.0658 BFGS: 2 14:27:54 -69.387227 0.0009 BFGS: 3 14:27:54 -69.387227 0.0000 BFGS: 4 14:27:54 -69.387227 0.0000 Minimization converged after 4 steps. Maximum force component: 8.403374899663328e-32 eV/Angstrom Maximum stress component: 5.8976278047398e-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 4.59786271e-39] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [4.18173177e-51 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.1132207530405065, 1.0044212542423757e-33, 3.755866338503532e-35], [2.0090517167175427e-34, 5.1132207530405065, -7.8684828827942035e-22], [-3.813932814278058e-34, -7.868482882798222e-22, 5.1132207530405065]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.20168745e-32 -5.25210931e-32 8.08221163e-54] [ 4.20168745e-32 -1.61644233e-54 1.05042186e-32] [ 4.86880829e-66 8.40337490e-32 -2.10084372e-32] [-3.30179657e-66 -8.40337490e-32 1.29315386e-53] [-2.10084372e-32 -1.29315386e-53 8.40337490e-32] [ 6.68077143e-66 1.05042186e-32 -8.40337490e-32]] stress = [-5.89762780e-11 -5.89762780e-11 -5.89762780e-11 7.08898121e-27 -1.91214209e-60 2.66782930e-61] energy per atom = -8.673403331843984 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0