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_ShimParkCho_2003_NiW__MO_500937681860_002 ==== 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 17:44:04 -69.457878 1.110087 BFGS: 1 17:44:04 -69.506739 0.943322 BFGS: 2 17:44:04 -69.607353 0.391456 BFGS: 3 17:44:04 -69.627031 0.025144 BFGS: 4 17:44:04 -69.627109 0.000610 BFGS: 5 17:44:04 -69.627110 0.000001 BFGS: 6 17:44:04 -69.627110 0.000000 Minimization converged after 6 steps. Maximum force component: 5.18409863582441e-32 eV/Angstrom Maximum stress component: 2.064984805605245e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W', 'W', 'W', 'W', 'W', 'W', 'W'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.25 0. 0.5 ] [0.75 0. 0.5 ] [0.5 0.25 0. ] [0.5 0.75 0. ] [0. 0.5 0.25] [0. 0.5 0.75]] cellpar = Cell([[5.047008573961081, -3.582556574552241e-32, 6.315187464864464e-33], [-1.3844215739837686e-32, 5.047008573961081, -1.3317738195859764e-19], [2.6344586873502677e-33, -1.3317738195858948e-19, 5.047008573961081]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.94403699e-33 -1.37995060e-65 2.43252173e-66] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.42202611e-64 5.18409864e-32 -1.36794831e-51] [ 2.84405223e-65 -1.03681973e-32 2.73589662e-52] [ 2.70601753e-65 -1.36794831e-51 5.18409864e-32] [-1.08240701e-65 5.47179323e-52 -2.07363945e-32]] stress = [-2.06498481e-12 -2.06498481e-12 -2.06498481e-12 -1.11744657e-28 1.61298794e-34 1.26682947e-50] energy per atom = -8.703388690733838 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0