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_Olsson_2009_W__MO_670013535154_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 17:43:54 -70.066289 0.212150 BFGS: 1 17:43:54 -70.068077 0.181086 BFGS: 2 17:43:54 -70.072908 0.001687 BFGS: 3 17:43:54 -70.072908 0.000014 BFGS: 4 17:43:54 -70.072908 0.000000 Minimization converged after 4 steps. Maximum force component: 4.210322434175626e-32 eV/Angstrom Maximum stress component: 6.181687391946451e-11 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 5.87319413e-37 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 1.17463883e-36] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [1.88079096e-37 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[5.123729050403628, -6.415265235854796e-33, 1.768133232512831e-32], [-6.0146735912327165e-33, 5.123729050403628, -4.2756627092167324e-20], [-7.730304032043347e-33, -4.275662709216011e-20, 5.123729050403628]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.21032243e-32 1.05258061e-32 -2.10516122e-32] [ 4.21032243e-32 1.75672039e-52 -2.10516122e-32] [-2.10516122e-32 4.21032243e-32 4.21032243e-32] [-2.10516122e-32 -4.21032243e-32 3.51344079e-52] [ 2.10516122e-32 -2.10516122e-32 -4.21032243e-32] [-7.58783318e-65 1.05258061e-32 4.21032243e-32]] stress = [-6.18168739e-11 -6.18168739e-11 -6.18168739e-11 1.45891282e-26 1.56504523e-34 -1.79127429e-50] energy per atom = -8.759113445487326 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0