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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 14:06:27 -31.328107 15.313543 BFGS: 1 14:06:27 -33.222078 11.977431 BFGS: 2 14:06:27 -34.328254 5.946411 BFGS: 3 14:06:27 -34.490653 4.246437 BFGS: 4 14:06:27 -34.565850 0.761388 BFGS: 5 14:06:27 -34.569097 0.285517 BFGS: 6 14:06:27 -34.569325 0.092569 BFGS: 7 14:06:27 -34.569357 0.001099 BFGS: 8 14:06:27 -34.569357 0.000029 BFGS: 9 14:06:27 -34.569357 0.000000 BFGS: 10 14:06:27 -34.569357 0.000000 Minimization converged after 10 steps. Maximum force component: 5.178594931674355e-31 eV/Angstrom Maximum stress component: 3.246962827612473e-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([[2.4119579348826456, 6.4738227509344645e-18, 5.319422257849086e-37], [-1.2059789674413228, 2.088816844467824, 6.8073551876100315e-37], [1.8168518886967143e-35, -4.152392107317836e-35, 3.938789384085518]]) forces = [[-2.38873904e-66 5.45943299e-66 -5.17859493e-31] [ 2.38873904e-66 -5.45943299e-66 5.17859493e-31]] stress = [ 1.85358449e-10 1.85358449e-10 3.24696283e-10 4.99385681e-33 -5.18976823e-33 -3.56642498e-26] energy per atom = -17.284678392989882 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0