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_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_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 15:30:02 -17.795816 0.161896 BFGS: 1 15:30:02 -17.796863 0.139920 BFGS: 2 15:30:02 -17.799999 0.002825 BFGS: 3 15:30:02 -17.800000 0.000051 BFGS: 4 15:30:02 -17.800000 0.000000 BFGS: 5 15:30:02 -17.800000 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.2241780142030222e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni', 'Ni', 'Ni'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [9.71914465e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 8.54905004e-37 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.519999909889571, -4.9606911230474926e-33, 7.605851585896501e-35], [-4.0860117847265304e-33, 3.519999909889571, 4.2531275550021083e-20], [-7.938540933645714e-35, 4.253127555002109e-20, 3.519999909889571]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.22417801e-14 -1.22417801e-14 -1.22417801e-14 -7.83336086e-34 -1.81343490e-35 -1.18098416e-54] energy per atom = -4.45000000382976 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0