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_BelandLuOsetskiy_2016_CoNi__MO_871937946490_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 17:06:58 -8.497599 1.2189 BFGS: 1 17:06:58 -8.555285 1.0043 BFGS: 2 17:06:58 -8.648196 0.2158 BFGS: 3 17:06:58 -8.650576 0.0720 BFGS: 4 17:06:58 -8.651354 0.1534 BFGS: 5 17:06:58 -8.649808 0.1627 BFGS: 6 17:06:58 -8.650939 0.0776 BFGS: 7 17:06:58 -8.651211 0.1610 BFGS: 8 17:06:58 -8.651190 0.0510 BFGS: 9 17:06:58 -8.651271 0.0383 BFGS: 10 17:06:58 -8.651224 0.1846 BFGS: 11 17:06:58 -8.651306 0.0312 BFGS: 12 17:06:58 -8.651325 0.0258 BFGS: 13 17:06:58 -8.651341 0.1749 BFGS: 14 17:06:58 -8.651335 0.0177 BFGS: 15 17:06:58 -8.651339 0.0127 BFGS: 16 17:06:58 -8.651352 0.0328 BFGS: 17 17:06:58 -8.651311 0.2018 BFGS: 18 17:06:58 -8.651361 0.0559 BFGS: 19 17:06:58 -8.651378 0.0555 BFGS: 20 17:06:58 -8.648738 0.1805 BFGS: 21 17:06:58 -8.651083 0.0357 BFGS: 22 17:06:58 -8.651068 0.1744 BFGS: 23 17:06:58 -8.651159 0.0305 BFGS: 24 17:06:58 -8.651161 0.0085 BFGS: 25 17:06:58 -8.651161 0.0022 BFGS: 26 17:06:58 -8.651161 0.0018 BFGS: 27 17:06:58 -8.651162 0.0107 BFGS: 28 17:06:58 -8.651172 0.0224 BFGS: 29 17:06:58 -8.651207 0.0508 BFGS: 30 17:06:58 -8.651366 0.0434 BFGS: 31 17:06:58 -8.651459 0.0520 BFGS: 32 17:06:58 -8.651329 0.0679 BFGS: 33 17:06:58 -8.651464 0.3589 BFGS: 34 17:06:58 -8.651494 0.1255 BFGS: 35 17:06:58 -8.651523 0.1320 BFGS: 36 17:06:58 -8.651094 0.3410 BFGS: 37 17:06:58 -8.651364 0.0834 BFGS: 38 17:06:58 -8.651488 0.3534 BFGS: 39 17:06:58 -8.651535 0.1505 BFGS: 40 17:06:58 -8.651601 0.1545 BFGS: 41 17:06:58 -8.650753 0.0495 BFGS: 42 17:06:58 -8.650865 0.0292 BFGS: 43 17:06:58 -8.650923 0.0442 BFGS: 44 17:06:58 -8.650905 0.0161 BFGS: 45 17:06:58 -8.650915 0.0120 BFGS: 46 17:06:58 -8.650910 0.0593 BFGS: 47 17:06:58 -8.650918 0.0123 BFGS: 48 17:06:58 -8.650922 0.0176 BFGS: 49 17:06:58 -8.650928 0.0222 BFGS: 50 17:06:58 -8.650928 0.0124 BFGS: 51 17:06:58 -8.650930 0.0042 BFGS: 52 17:06:58 -8.650930 0.0034 BFGS: 53 17:06:58 -8.650930 0.0023 BFGS: 54 17:06:58 -8.650930 0.0008 BFGS: 55 17:06:58 -8.650930 0.0003 BFGS: 56 17:06:58 -8.650930 0.0001 BFGS: 57 17:06:58 -8.650930 0.0000 BFGS: 58 17:06:58 -8.650930 0.0000 BFGS: 59 17:06:58 -8.650930 0.0000 BFGS: 60 17:06:58 -8.650930 0.0000 Minimization converged after 60 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 6.551313164714522e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8148382312649054, -1.2467290836563933e-35, 1.9991072952008994e-32], [1.2158053308867958e-35, 2.8148382312649045, -5.37154478799142e-18], [-1.975167471726604e-32, -5.3476032405249165e-18, 2.814838231243064]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 5.48531265e-11 5.48531265e-11 -6.55131316e-11 -2.12825163e-26 -2.43071254e-34 -6.86974171e-50] energy per atom = -4.308328749556919 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_tI2_139_a, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.