element(s): ['Co'] AFLOW prototype label: A_oC4_63_c Parameter names: ['a', 'b/a', 'c/a', 'y1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4688', '2.0780541', '1.6128483', '0.3625698'] model name: EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co'] representative atom coordinates = [[0. 0.3625698 0.25 ]] spacegroup = 63 cell = [[2.4688, 0, 0], [0, 5.1303, 0], [0, 0, 3.9818]] ========================================= Step Time Energy fmax BFGS: 0 16:35:31 -15.240478 0.9425 BFGS: 1 16:35:31 -15.282776 0.8850 BFGS: 2 16:35:31 -15.428834 0.8729 BFGS: 3 16:35:31 -15.557705 0.9367 BFGS: 4 16:35:31 -15.664159 0.8572 BFGS: 5 16:35:31 -15.742488 0.6625 BFGS: 6 16:35:31 -15.786838 0.4396 BFGS: 7 16:35:31 -15.803178 0.4992 BFGS: 8 16:35:31 -15.810865 0.4633 BFGS: 9 16:35:31 -15.831600 0.2760 BFGS: 10 16:35:31 -15.849384 0.1911 BFGS: 11 16:35:31 -15.864049 0.2129 BFGS: 12 16:35:31 -15.868834 0.2562 BFGS: 13 16:35:31 -15.872807 0.2529 BFGS: 14 16:35:31 -15.878082 0.1710 BFGS: 15 16:35:31 -15.880778 0.0678 BFGS: 16 16:35:31 -15.881395 0.0049 BFGS: 17 16:35:31 -15.881400 0.0033 BFGS: 18 16:35:31 -15.881401 0.0033 BFGS: 19 16:35:31 -15.881401 0.0032 BFGS: 20 16:35:31 -15.881403 0.0023 BFGS: 21 16:35:31 -15.881404 0.0012 BFGS: 22 16:35:31 -15.881405 0.0006 BFGS: 23 16:35:31 -15.881405 0.0001 BFGS: 24 16:35:31 -15.881405 0.0000 BFGS: 25 16:35:31 -15.881405 0.0000 BFGS: 26 16:35:31 -15.881405 0.0000 BFGS: 27 16:35:31 -15.881405 0.0000 BFGS: 28 16:35:31 -15.881405 0.0000 Minimization converged after 28 steps. Maximum force component: 1.4217824135902282e-09 eV/Angstrom Maximum stress component: 3.570355515314932e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co'] basis = [[9.40395481e-38 3.33333333e-01 2.50000000e-01] [8.72165667e-36 6.66666667e-01 7.50000000e-01] [5.00000000e-01 8.33333333e-01 2.50000000e-01] [5.00000000e-01 1.66666667e-01 7.50000000e-01]] cellpar = Cell([[2.7353385718173744, -2.3879893269003478e-36, 0.0], [1.0605201518860615e-36, 4.737745379842947, 0.0], [0.0, 0.0, 4.224110356991995]]) forces = [[-3.18258746e-46 -1.42178241e-09 5.20661800e-32] [ 3.18258746e-46 1.42178241e-09 -5.20661800e-32] [-3.18258746e-46 -1.42178241e-09 5.20661800e-32] [ 4.21445637e-33 1.42178241e-09 -5.20661800e-32]] stress = [ 3.28176000e-10 -1.12610893e-11 3.57035552e-10 0.00000000e+00 0.00000000e+00 9.51125123e-34] energy per atom = -3.9703512668929677 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC4_63_c, while relaxed is A_hP2_194_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.