element(s): ['W'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0614'] model name: EAM_Dynamo_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['W'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.0614, 0, 0], [0, 4.0614, 0], [0, 0, 4.0614]] ========================================= Step Time Energy fmax BFGS: 0 15:35:50 -33.719703 0.026209 BFGS: 1 15:35:50 -33.719732 0.024816 BFGS: 2 15:35:50 -33.719997 0.002409 BFGS: 3 15:35:50 -33.720000 0.000272 BFGS: 4 15:35:50 -33.720000 0.000005 BFGS: 5 15:35:50 -33.720000 0.000000 BFGS: 6 15:35:50 -33.720000 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 9.431809138872807e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W', 'W', 'W'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[4.053421735731881, -5.782596281378666e-38, 1.533158315491345e-32], [2.0267935643904312e-33, 4.053421735731881, 2.4827040119025637e-19], [-1.8986605862078528e-32, 2.4827040119028194e-19, 4.053421735731881]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 9.43180914e-14 9.43180914e-14 9.43180914e-14 -1.33025439e-29 -9.37749602e-34 6.62900640e-50] energy per atom = -8.429999917087919 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0