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_ChenFangLiu_2019_WTa__MO_645806019892_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 15:20:11 -69.800418 0.773356 BFGS: 1 15:20:11 -69.824156 0.658797 BFGS: 2 15:20:11 -69.882894 0.118269 BFGS: 3 15:20:11 -69.884759 0.004952 BFGS: 4 15:20:11 -69.884762 0.000035 BFGS: 5 15:20:11 -69.884762 0.000000 BFGS: 6 15:20:11 -69.884762 0.000000 Minimization converged after 6 steps. Maximum force component: 1.694771389587597e-31 eV/Angstrom Maximum stress component: 9.762287671009331e-16 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 4.66905045e-36 5.00000000e-01] [7.50000000e-01 4.66905045e-36 5.00000000e-01] [5.00000000e-01 2.50000000e-01 4.66905045e-36] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [5.01544256e-37 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.156107126224835, 1.1561651267647428e-32, 2.9004950250462023e-33], [1.594463393436431e-32, 5.156107126224835, 3.6313459793145784e-19], [-6.948443266984743e-33, 3.6313459793146304e-19, 5.156107126224835]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.69477139e-31 3.80022279e-64 9.53369638e-65] [-1.69477139e-31 -3.80022279e-64 -9.53369638e-65] [-5.24087432e-64 -1.69477139e-31 -1.19359453e-50] [ 5.24087432e-64 1.69477139e-31 1.19359453e-50] [ 1.14194901e-64 -5.96797266e-51 -8.47385695e-32] [-1.14194901e-64 5.96797266e-51 8.47385695e-32]] stress = [ 9.76228767e-16 9.76228767e-16 9.76228767e-16 1.46681940e-32 -3.09090272e-34 2.50271589e-51] energy per atom = -8.735595254973727 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0