element(s): ['Ni'] AFLOW prototype label: A_hP2_194_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.582', '1.5943455'] model name: EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.582, 0, 0], [-1.291, 2.2360775925714, 0], [0, 0, 4.1166]] ========================================= Step Time Energy fmax BFGS: 0 14:04:57 -8.825347 1.051295 BFGS: 1 14:04:57 -8.858005 0.850355 BFGS: 2 14:04:57 -8.907892 0.156955 BFGS: 3 14:04:57 -8.908275 0.141944 BFGS: 4 14:04:57 -8.909656 0.003736 BFGS: 5 14:04:57 -8.909657 0.000225 BFGS: 6 14:04:57 -8.909657 0.000012 BFGS: 7 14:04:57 -8.909657 0.000001 BFGS: 8 14:04:57 -8.909657 0.000000 Minimization converged after 8 steps. Maximum force component: 3.359334950467064e-32 eV/Angstrom Maximum stress component: 3.654537095340478e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.4896546266418262, 1.699902333165162e-17, 4.305609623725087e-37], [-1.2448273133209131, 2.1561041533212837, 8.483298851605912e-37], [-5.054240598086204e-37, -8.980627082650802e-36, 4.088124447674153]]) forces = [[ 5.11456042e-33 3.49215233e-50 3.35933495e-32] [-5.11456042e-33 -3.49215233e-50 -3.35933495e-32]] stress = [ 2.28374463e-10 2.28374463e-10 -3.65453710e-10 3.20437761e-45 -2.01839423e-34 -1.11725616e-26] energy per atom = -4.454828659670815 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0