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_CubicNaturalSpline_AngeloMoodyBaskes_1995_Ni__MO_800536961967_003 ==== 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 -17.795821 0.161738 BFGS: 1 15:30:02 -17.796866 0.139795 BFGS: 2 15:30:02 -17.799999 0.002895 BFGS: 3 15:30:02 -17.800000 0.000053 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: 1.3979384666393632e-14 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([[3.5200000001972827, -1.006782539226838e-32, 1.0749510225060809e-33], [-5.690532697425623e-33, 3.5200000001972827, -2.2190047919784005e-21], [8.827807835381407e-34, -2.2190047919795674e-21, 3.5200000001972827]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.39793847e-14 -1.39793847e-14 -1.39793847e-14 5.70357738e-31 -2.07249693e-35 4.91860429e-52] energy per atom = -4.4500000000002204 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0