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 17:44:03 -68.465439 1.196430 BFGS: 1 17:44:03 -68.523122 1.053014 BFGS: 2 17:44:03 -68.648730 0.617719 BFGS: 3 17:44:03 -68.706362 0.142505 BFGS: 4 17:44:03 -68.709378 0.009073 BFGS: 5 17:44:03 -68.709390 0.000110 BFGS: 6 17:44:03 -68.709390 0.000000 BFGS: 7 17:44:03 -68.709390 0.000000 Minimization converged after 7 steps. Maximum force component: 1.6522001920496516e-31 eV/Angstrom Maximum stress component: 4.715789548488031e-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 3.83148394e-35 5.00000000e-01] [7.50000000e-01 7.66296787e-35 5.00000000e-01] [5.00000000e-01 2.50000000e-01 3.83148394e-35] [5.00000000e-01 7.50000000e-01 1.53259357e-34] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [3.76158162e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.026590156357448, -2.4068468931133776e-32, -2.3701990428238434e-33], [-2.4271903340225604e-32, 5.026590156357448, 2.7129345721870846e-18], [6.168059648549187e-33, 2.712934572187089e-18, 5.026590156357448]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.74107136e-64 -4.13050048e-32 -2.06525024e-32] [ 2.24791940e-64 -4.13050048e-32 2.06525024e-32] [ 6.19575072e-32 -1.65220019e-31 -4.13050048e-32] [ 2.06525024e-32 1.65220019e-31 -4.13050048e-32] [-2.06525024e-32 -2.06525024e-32 -8.26100096e-32] [-2.06525024e-32 4.45860005e-50 8.26100096e-32]] stress = [-4.71578955e-14 -4.71578955e-14 -4.71578955e-14 1.33116301e-30 -4.47182651e-34 1.58425809e-50] energy per atom = -8.588673703125165 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0