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_MarinicaVentelonGilbert_2013EAM2_W__MO_204305659515_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 17:18:09 -17.688250 1.904038 BFGS: 1 17:18:09 -17.788699 0.583202 BFGS: 2 17:18:09 -17.799915 0.037329 BFGS: 3 17:18:09 -17.799960 0.000966 BFGS: 4 17:18:09 -17.799960 0.000002 BFGS: 5 17:18:09 -17.799960 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.827184062133882e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['W', 'W'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.1399998821471784, 6.314651560951766e-33, -7.11610966257803e-33], [6.398915578693158e-33, 3.139999882147178, -6.1941061229148e-20], [5.641169234985341e-33, -6.194106122915331e-20, 3.1399998821471784]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 7.82718406e-12 7.82718406e-12 7.82718406e-12 -2.44003090e-28 2.08357888e-34 -1.01987804e-50] energy per atom = -8.899980006557904 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0