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: EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_000 ==== 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 10:47:11 -67.654027 1.670270 BFGS: 1 10:47:11 -67.767171 1.489144 BFGS: 2 10:47:12 -67.960500 1.085660 BFGS: 3 10:47:12 -68.092427 0.673155 BFGS: 4 10:47:12 -68.163383 0.282902 BFGS: 5 10:47:12 -68.180488 0.036176 BFGS: 6 10:47:12 -68.180794 0.002265 BFGS: 7 10:47:12 -68.180795 0.000021 BFGS: 8 10:47:12 -68.180795 0.000000 BFGS: 9 10:47:12 -68.180795 0.000000 Minimization converged after 9 steps. Maximum force component: 2.0430510799814446e-31 eV/Angstrom Maximum stress component: 4.625580749272034e-15 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 0.00000000e+00] [1.00308851e-36 5.00000000e-01 2.50000000e-01] [3.16599812e-36 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[4.972559861443988, -2.742555112196214e-32, -1.5556110606794314e-33], [-2.4408288862256065e-32, 4.972559861443988, -1.5004399197033575e-17], [1.930838567290915e-33, -1.5004399197033575e-17, 4.972559861443988]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.04305108e-31 -1.12682006e-63 -6.39146224e-65] [-1.63444086e-31 9.01456045e-64 5.11316979e-65] [-8.02281035e-64 1.63444086e-31 -4.93182664e-49] [ 8.02281035e-64 -1.63444086e-31 4.93182664e-49] [ 6.34651275e-65 -4.93182664e-49 1.63444086e-31] [-6.34651275e-65 4.93182664e-49 -1.63444086e-31]] stress = [ 4.62558075e-15 4.62558075e-15 4.62558075e-15 1.41612035e-32 8.30824260e-35 -1.44447361e-52] energy per atom = -8.522599343410636 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0