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 17:07:55 -17.795821 0.1617 BFGS: 1 17:07:55 -17.796866 0.1398 BFGS: 2 17:07:55 -17.799999 0.0029 BFGS: 3 17:07:55 -17.800000 0.0001 BFGS: 4 17:07:55 -17.800000 0.0000 BFGS: 5 17:07:55 -17.800000 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.3979384666393637e-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, -1.0067825392289377e-32, -1.2745269746794737e-34], [-7.58728188606802e-33, 3.5200000001972827, -2.2190047919784005e-21], [1.924938813524313e-33, -2.2190047919797133e-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 1.85823110e-31 -2.07249693e-35 -4.14009537e-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