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 14:27:54 -69.303567 0.1592 BFGS: 1 14:27:54 -69.304572 0.1352 BFGS: 2 14:27:54 -69.307151 0.0009 BFGS: 3 14:27:54 -69.307151 0.0000 BFGS: 4 14:27:54 -69.307151 0.0000 Minimization converged after 4 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.1303993884039452e-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 1.47488868e-36] [6.70701719e-50 5.00000000e-01 2.50000000e-01] [1.34790019e-36 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.100835039943333, -3.22200252763537e-33, 2.8394528238037073e-33], [-3.2219554320215144e-33, 5.100835039943333, 1.2028749778284514e-20], [-3.876185674312457e-33, 1.2028749778282903e-20, 5.100835039943333]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 1.13039939e-11 1.13039939e-11 1.13039939e-11 -8.71260882e-28 -3.15825101e-34 2.18483247e-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