element(s): ['W'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2041'] model name: EAM_Dynamo_BonnyGrigorevTerentyev_2014EAM1_WHHe__MO_292520929154_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['W'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.2041, 0, 0], [0, 3.2041, 0], [0, 0, 3.2041]] ========================================= Step Time Energy fmax BFGS: 0 16:17:30 -17.688250 1.904038 BFGS: 1 16:17:30 -17.788699 0.583202 BFGS: 2 16:17:30 -17.799915 0.037329 BFGS: 3 16:17:30 -17.799960 0.000966 BFGS: 4 16:17:30 -17.799960 0.000002 BFGS: 5 16:17:30 -17.799960 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.66661614790517e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.139999881794814, 2.841714028288331e-33, 6.467126328554825e-34], [4.592797696707282e-33, 3.1399998817948136, -1.9742626702418998e-20], [1.9580329479175302e-33, -1.9742626702422354e-20, 3.139999881794814]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 7.66661615e-12 7.66661615e-12 7.66661615e-12 -8.21482510e-28 1.82313152e-34 7.32915766e-51] energy per atom = -8.899980006569473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0