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_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 15:20:22 -69.457878 1.110087 BFGS: 1 15:20:22 -69.506739 0.943322 BFGS: 2 15:20:22 -69.607353 0.391456 BFGS: 3 15:20:22 -69.627031 0.025144 BFGS: 4 15:20:22 -69.627109 0.000610 BFGS: 5 15:20:22 -69.627110 0.000001 BFGS: 6 15:20:22 -69.627110 0.000000 Minimization converged after 6 steps. Maximum force component: 3.1104591814946457e-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 = [[0.00000000e+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 2.98123680e-37] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [1.19577377e-43 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.047008573961081, 6.261454346000803e-33, -6.020919863399094e-33], [1.6000977262044031e-32, 5.047008573961081, 3.941263620676939e-20], [5.45058237156076e-33, 3.9412636206762886e-20, 5.047008573961081]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.94403699e-33 2.07363945e-32 1.61932749e-52] [-1.03681973e-32 -1.28630639e-65 1.23689278e-65] [-2.16739429e-65 -1.03681973e-32 1.03681973e-32] [ 9.86136360e-65 3.11045918e-32 2.42899124e-52] [ 2.07363945e-32 -4.04831873e-53 -5.18409864e-33] [-2.23945382e-65 -1.61932749e-52 -2.07363945e-32]] stress = [-2.06498481e-12 -2.06498481e-12 -2.06498481e-12 4.34427456e-29 1.61298794e-34 -1.40557579e-51] 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