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_ParkFellingerLenosky_2012_W__MO_560940542741_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 21:25:09 -68.465439 1.196430 BFGS: 1 21:25:09 -68.523122 1.053014 BFGS: 2 21:25:09 -68.648730 0.617719 BFGS: 3 21:25:09 -68.706362 0.142505 BFGS: 4 21:25:09 -68.709378 0.009073 BFGS: 5 21:25:09 -68.709390 0.000110 BFGS: 6 21:25:09 -68.709390 0.000000 BFGS: 7 21:25:09 -68.709390 0.000000 Minimization converged after 7 steps. Maximum force component: 2.0652502400620648e-32 eV/Angstrom Maximum stress component: 4.6689346943483283e-14 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 2.48763491e-37 5.00000000e-01] [7.50000000e-01 1.41222245e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 2.66594952e-37] [5.00000000e-01 7.50000000e-01 1.39026929e-35] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.42685423e-35 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.026590156357449, -8.170323510027592e-34, 5.235251552879271e-33], [-5.7213197922174996e-33, 5.026590156357449, -2.3854371139139867e-23], [-1.1763973656584042e-32, -2.3854371123201683e-23, 5.026590156357449]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.03262512e-32 1.67845021e-66 -1.07549096e-65] [ 1.03262512e-32 2.06525024e-32 -1.03262512e-32] [-2.41670284e-65 -4.90046375e-56 1.03262512e-32] [-2.41670284e-65 -4.90046375e-56 1.03262512e-32] [ 1.03262512e-32 -1.22511594e-56 2.58156280e-33] [ 2.06525024e-32 -3.35690042e-66 2.15098192e-65]] stress = [-4.66893469e-14 -4.66893469e-14 -4.66893469e-14 1.63432910e-30 -4.65309258e-62 4.44984574e-63] energy per atom = -8.58867370312517 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0