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: MEAM_LAMMPS_Lenosky_2017_W__MO_999198119251_001 ==== 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 10:48:37 -68.585329 0.845406 BFGS: 1 10:48:37 -68.614204 0.747318 BFGS: 2 10:48:37 -68.692110 0.273710 BFGS: 3 10:48:37 -68.702218 0.045373 BFGS: 4 10:48:38 -68.702487 0.001739 BFGS: 5 10:48:38 -68.702487 0.000010 BFGS: 6 10:48:38 -68.702487 0.000000 Minimization converged after 6 steps. Maximum force component: 5.192115534872867e-32 eV/Angstrom Maximum stress component: 1.2813188356051982e-10 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 1.90504551e-35] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.0548134714131745, 8.16143292834491e-33, -6.54421929525772e-33], [9.751493490855885e-33, 5.0548134714131745, 3.8531324372237503e-19], [-3.7187633278274564e-32, 3.8531324372236964e-19, 5.0548134714131745]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.19211553e-32 2.07684621e-32 -3.11526932e-32] [-5.19211553e-32 -1.97889684e-51 -2.59605777e-32] [ 1.55763466e-32 1.58311747e-51 2.07684621e-32] [-3.11526932e-32 -3.95779367e-52 -5.19211553e-33] [ 5.19211553e-33 -3.11526932e-32 -2.37467620e-51] [-6.00982186e-65 -3.11526932e-32 -2.37467620e-51]] stress = [-1.28131884e-10 -1.28131884e-10 -1.28131884e-10 -3.73790982e-27 -1.55776037e-34 -2.87740974e-50] energy per atom = -8.587810877479987 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0