element(s): ['Co'] AFLOW prototype label: A_tI2_139_a 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: ['2.9317', '0.99628202'] model name: EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co'] representative atom coordinates = [[0 0 0]] spacegroup = 139 cell = [[2.9317, 0, 0], [0, 2.9317, 0], [0, 0, 2.9208]] ========================================= Step Time Energy fmax BFGS: 0 17:07:00 -8.500969 1.2182 BFGS: 1 17:07:00 -8.558451 0.9966 BFGS: 2 17:07:00 -8.651541 0.2061 BFGS: 3 17:07:00 -8.654432 0.0598 BFGS: 4 17:07:00 -8.654674 0.0045 BFGS: 5 17:07:00 -8.654674 0.0019 BFGS: 6 17:07:00 -8.654674 0.0017 BFGS: 7 17:07:00 -8.654676 0.0040 BFGS: 8 17:07:00 -8.654680 0.0089 BFGS: 9 17:07:00 -8.654697 0.0337 BFGS: 10 17:07:00 -8.654719 0.0468 BFGS: 11 17:07:00 -8.654609 0.0950 BFGS: 12 17:07:00 -8.654870 0.0439 BFGS: 13 17:07:00 -8.654983 0.0334 BFGS: 14 17:07:00 -8.655092 0.0124 BFGS: 15 17:07:00 -8.655155 0.0027 BFGS: 16 17:07:00 -8.655160 0.0007 BFGS: 17 17:07:00 -8.655161 0.0000 BFGS: 18 17:07:00 -8.655161 0.0000 BFGS: 19 17:07:00 -8.655161 0.0000 BFGS: 20 17:07:00 -8.655161 0.0000 Minimization converged after 20 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.891601183576105e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8669546037386073, -1.074306439885861e-34, 5.668259432772472e-33], [7.881659213298967e-35, 2.8669546037386073, 1.3164572554064837e-17], [-2.1472303048730456e-33, 1.3401567277072342e-17, 2.7165406915232744]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [1.89160118e-10 1.89160118e-10 1.65471017e-10 3.27970354e-26 9.89152940e-35 2.88078516e-51] energy per atom = -4.327580322821739 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0