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_PunYamakovMishin_2015_NiCo__MO_010613863288_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 15:32:02 -17.795803 0.162516 BFGS: 1 15:32:02 -17.796857 0.140341 BFGS: 2 15:32:02 -17.799998 0.003048 BFGS: 3 15:32:02 -17.800000 0.000059 BFGS: 4 15:32:02 -17.800000 0.000000 BFGS: 5 15:32:02 -17.800000 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.0215724952364133e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.67157804e-38 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.5200000451417086, 3.501691780845066e-33, -3.925903715604699e-33], [3.50169076549024e-33, 3.5200000451417086, -1.2301841573336468e-21], [1.152370998762542e-33, -1.2301841573377321e-21, 3.5200000451417086]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.02157250e-14 -2.02157250e-14 -2.02157250e-14 1.62568089e-30 -7.25373906e-35 -5.36976835e-51] energy per atom = -4.449999985713829 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0