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 15:30:03 -17.828223 0.245088 BFGS: 1 15:30:03 -17.830569 0.201790 BFGS: 2 15:30:03 -17.835910 0.022679 BFGS: 3 15:30:03 -17.835989 0.002661 BFGS: 4 15:30:03 -17.835990 0.000047 BFGS: 5 15:30:03 -17.835990 0.000000 BFGS: 6 15:30:03 -17.835990 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.762938496648074e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.11636311e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.70776240e-36]] cellpar = Cell([[3.524220400044491, -1.1513127947505597e-33, 1.6400040103363578e-33], [1.9204221582063652e-33, 3.524220400044491, 1.0253665946093045e-19], [2.698100792857649e-32, 1.0253665946089476e-19, 3.524220400044491]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-5.76293850e-13 -5.76293850e-13 -5.76293850e-13 -1.20755105e-28 -1.29221006e-36 1.58912363e-52] energy per atom = -4.458997437328906 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0