element(s): ['Ni', 'Pt'] AFLOW prototype label: AB_tP2_123_a_d 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: ['2.7699', '1.2938373'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni', 'Pt'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 123 cell = [[2.7699, 0, 0], [0, 2.7699, 0], [0, 0, 3.5838]] ========================================= Step Time Energy fmax BFGS: 0 15:56:08 -39.095573 17.509289 BFGS: 1 15:56:08 -41.325719 12.190328 BFGS: 2 15:56:08 -42.440876 2.429227 BFGS: 3 15:56:08 -42.466745 1.031985 BFGS: 4 15:56:08 -42.471393 0.067159 BFGS: 5 15:56:08 -42.471476 0.030701 BFGS: 6 15:56:08 -42.471502 0.001759 BFGS: 7 15:56:08 -42.471502 0.000112 BFGS: 8 15:56:08 -42.471502 0.000000 BFGS: 9 15:56:08 -42.471502 0.000000 Minimization converged after 9 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.803664729647524e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Pt'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.615378381452022, -7.498191514904327e-36, -6.311812398075975e-33], [-2.5891429272498456e-34, 2.615378381452023, 1.8914680859011154e-17], [2.3604232624411315e-32, 2.4370103679030602e-17, 3.4108240602683693]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 4.54022702e-12 4.54022702e-12 -4.80366473e-12 -1.04768880e-27 -1.72717612e-33 -3.58775262e-49] energy per atom = -21.235751200330743 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0