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_2006B_AlNiCo__MO_128037485276_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 -5.923783 10.2874 BFGS: 1 16:35:31 -6.873283 8.7192 BFGS: 2 16:35:31 -7.640871 7.1508 BFGS: 3 16:35:31 -8.297154 5.4546 BFGS: 4 16:35:31 -8.880577 3.8055 BFGS: 5 16:35:31 -9.292801 3.1211 BFGS: 6 16:35:31 -9.554709 2.5379 BFGS: 7 16:35:31 -9.717540 2.0578 BFGS: 8 16:35:31 -9.819279 1.5974 BFGS: 9 16:35:31 -9.882815 1.1260 BFGS: 10 16:35:31 -9.925741 0.7870 BFGS: 11 16:35:31 -9.961231 0.9251 BFGS: 12 16:35:31 -9.990420 0.9511 BFGS: 13 16:35:31 -10.015166 0.7894 BFGS: 14 16:35:31 -10.030622 0.4763 BFGS: 15 16:35:31 -10.038305 0.1901 BFGS: 16 16:35:31 -10.039184 0.1356 BFGS: 17 16:35:31 -10.039827 0.0550 BFGS: 18 16:35:31 -10.039935 0.0297 BFGS: 19 16:35:31 -10.039979 0.0164 BFGS: 20 16:35:31 -10.040001 0.0108 BFGS: 21 16:35:31 -10.040015 0.0044 BFGS: 22 16:35:31 -10.040017 0.0015 BFGS: 23 16:35:31 -10.040017 0.0001 BFGS: 24 16:35:31 -10.040017 0.0000 BFGS: 25 16:35:31 -10.040017 0.0000 BFGS: 26 16:35:31 -10.040017 0.0000 BFGS: 27 16:35:31 -10.040017 0.0000 Minimization converged after 27 steps. Maximum force component: 1.2791708829868779e-09 eV/Angstrom Maximum stress component: 3.000932922534966e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co'] basis = [[4.68316949e-35 3.78553636e-01 2.50000000e-01] [4.67364622e-35 6.21446364e-01 7.50000000e-01] [5.00000000e-01 8.78553636e-01 2.50000000e-01] [5.00000000e-01 1.21446364e-01 7.50000000e-01]] cellpar = Cell([[2.6257508728734655, -5.316850994831681e-36, 0.0], [1.8430569303205323e-35, 5.356565017021298, 0.0], [0.0, 0.0, 4.582251229549497]]) forces = [[ 2.02280489e-33 1.27917088e-09 2.25922428e-31] [-2.02280489e-33 -1.27917088e-09 -2.25922428e-31] [ 2.02280489e-33 1.27917088e-09 0.00000000e+00] [-2.02280489e-33 -1.27917088e-09 0.00000000e+00]] stress = [-3.00093292e-10 8.79534308e-11 5.44971505e-11 0.00000000e+00 0.00000000e+00 2.29196506e-45] energy per atom = -0.15128133063897664 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0