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_ZhouWadleyJohnson_2001_W__MO_621445647666_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 16:47:23 -69.303567 0.159235 BFGS: 1 16:47:23 -69.304572 0.135179 BFGS: 2 16:47:23 -69.307151 0.000902 BFGS: 3 16:47:23 -69.307151 0.000005 BFGS: 4 16:47:23 -69.307151 0.000000 Minimization converged after 4 steps. Maximum force component: 1.0478774341126962e-31 eV/Angstrom Maximum stress component: 1.1303993884039457e-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 1.47488868e-37 5.00000000e-01] [7.50000000e-01 1.47488868e-36 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 1.17991094e-36] [6.70701719e-50 5.00000000e-01 2.50000000e-01] [1.34790019e-36 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.100835039943333, -3.222002516066387e-33, 3.026166194561778e-33], [-3.22195544102352e-33, 5.100835039943333, 1.2028749778282903e-20], [-4.003839230713214e-33, 1.2028749778282903e-20, 5.100835039943333]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.29515560e-65 -8.38301947e-32 -1.97687717e-52] [-2.64757780e-65 4.19150974e-32 9.88438587e-53] [ 8.22518812e-65 -2.47109647e-52 -1.04787743e-31] [-1.64503762e-65 4.94219294e-53 2.09575487e-32]] stress = [ 1.13039939e-11 1.13039939e-11 1.13039939e-11 5.90951531e-28 -3.15825101e-34 -1.27447490e-50] energy per atom = -8.663393896584452 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0