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_Olsson_2009_W__MO_670013535154_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 -70.066289 0.2121 BFGS: 1 14:27:54 -70.068077 0.1811 BFGS: 2 14:27:54 -70.072908 0.0017 BFGS: 3 14:27:54 -70.072908 0.0000 BFGS: 4 14:27:54 -70.072908 0.0000 Minimization converged after 4 steps. Maximum force component: 6.315483651263437e-32 eV/Angstrom Maximum stress component: 6.181865948257574e-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 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.88079096e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.123729050403626, 1.1442972213828611e-32, -4.9614779810348365e-33], [1.282991979224824e-32, 5.123729050403626, -4.2930090057257714e-20], [1.3389436517376688e-32, -4.2930090057283e-20, 5.123729050403626]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.05258061e-32 2.35075870e-65 -1.01924896e-65] [-1.05258061e-32 -2.35075870e-65 1.01924896e-65] [-1.58140971e-64 -6.31548365e-32 5.29154214e-52] [ 2.63568285e-65 1.05258061e-32 -8.81923690e-53] [-1.65037547e-64 5.29154214e-52 -6.31548365e-32] [ 5.50125157e-65 -1.76384738e-52 2.10516122e-32]] stress = [-6.18186595e-11 -6.18186595e-11 -6.18186595e-11 -1.44560268e-27 -3.13009046e-34 -5.33775985e-51] energy per atom = -8.759113445487307 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0