element(s): ['Ni'] 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: ['3.5048'] model name: EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.5048, 0, 0], [0, 3.5048, 0], [0, 0, 3.5048]] ========================================= Step Time Energy fmax BFGS: 0 17:07:56 -17.828223 0.2451 BFGS: 1 17:07:56 -17.830569 0.2018 BFGS: 2 17:07:56 -17.835910 0.0227 BFGS: 3 17:07:56 -17.835989 0.0027 BFGS: 4 17:07:56 -17.835990 0.0000 BFGS: 5 17:07:56 -17.835990 0.0000 BFGS: 6 17:07:56 -17.835990 0.0000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.757473192463239e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[3.5242204000444914, 6.410142128870325e-33, 2.1753639443638285e-33], [1.187655131890206e-32, 3.5242204000444914, 4.7043755349479056e-20], [1.209346212542814e-32, 4.704375534946612e-20, 3.5242204000444914]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.75747319e-13 -5.75747319e-13 -5.75747319e-13 -3.37355250e-29 -3.23052515e-37 -5.35549490e-53] energy per atom = -4.458997437328904 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0