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_1987_Ni__MO_977363131043_005 ==== 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 15:30:02 -17.828436 0.235479 BFGS: 1 15:30:02 -17.830615 0.196542 BFGS: 2 15:30:02 -17.835942 0.017468 BFGS: 3 15:30:02 -17.835989 0.001558 BFGS: 4 15:30:02 -17.835990 0.000017 BFGS: 5 15:30:02 -17.835990 0.000000 BFGS: 6 15:30:02 -17.835990 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 3.933908680453906e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [3.88300217e-49 5.00000000e-01 5.00000000e-01] [5.00000000e-01 6.83104965e-36 5.00000000e-01] [5.00000000e-01 5.00000000e-01 6.83104965e-36]] cellpar = Cell([[3.5242203651186474, -2.330543305328711e-33, -1.3523541057270009e-33], [1.6321181142280678e-32, 3.5242203651186474, 3.8535456537565003e-19], [-1.7753566808420094e-33, 3.853545653756497e-19, 3.5242203651186474]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-3.93390868e-14 -3.93390868e-14 -3.93390868e-14 -1.86408822e-30 2.58442017e-36 1.55701635e-53] energy per atom = -4.458997437237934 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0