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: MEAM_LAMMPS_JeongParkDo_2018_PdCo__MO_101997554790_001 ==== 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 09:42:01 -16.703462 2.294712 BFGS: 1 09:42:01 -16.804954 2.190574 BFGS: 2 09:42:01 -16.943828 2.020428 BFGS: 3 09:42:01 -17.064700 1.835643 BFGS: 4 09:42:01 -17.168425 1.636462 BFGS: 5 09:42:01 -17.256103 1.423246 BFGS: 6 09:42:01 -17.329049 1.196550 BFGS: 7 09:42:01 -17.388790 0.957263 BFGS: 8 09:42:01 -17.437075 0.706859 BFGS: 9 09:42:01 -17.475939 0.694626 BFGS: 10 09:42:01 -17.507809 0.763349 BFGS: 11 09:42:01 -17.535666 0.779787 BFGS: 12 09:42:01 -17.563210 0.757860 BFGS: 13 09:42:01 -17.595005 0.612925 BFGS: 14 09:42:01 -17.622698 0.409900 BFGS: 15 09:42:01 -17.635024 0.143250 BFGS: 16 09:42:01 -17.636310 0.046567 BFGS: 17 09:42:01 -17.636406 0.043181 BFGS: 18 09:42:01 -17.636486 0.035750 BFGS: 19 09:42:01 -17.636633 0.020778 BFGS: 20 09:42:01 -17.636776 0.020333 BFGS: 21 09:42:01 -17.636844 0.009359 BFGS: 22 09:42:01 -17.636855 0.001822 BFGS: 23 09:42:01 -17.636856 0.000419 BFGS: 24 09:42:01 -17.636856 0.000395 BFGS: 25 09:42:01 -17.636856 0.000402 BFGS: 26 09:42:01 -17.636856 0.000305 BFGS: 27 09:42:01 -17.636856 0.000169 BFGS: 28 09:42:01 -17.636856 0.000041 BFGS: 29 09:42:01 -17.636856 0.000004 BFGS: 30 09:42:01 -17.636856 0.000000 BFGS: 31 09:42:01 -17.636856 0.000000 BFGS: 32 09:42:01 -17.636856 0.000000 Minimization converged after 32 steps. Maximum force component: 2.5117322111078987e-10 eV/Angstrom Maximum stress component: 1.1192661275579086e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co'] basis = [[0.00000000e+00 3.33333333e-01 2.50000000e-01] [3.68888150e-35 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([[2.5023088976066252, -1.0037796797844438e-37, 0.0], [-1.4308872561545121e-35, 4.334126146518838, 0.0], [0.0, 0.0, 4.075717420084489]]) forces = [[ 7.71083462e-33 -2.51173221e-10 5.02370958e-32] [-7.71083462e-33 2.51173221e-10 -5.02370958e-32] [ 7.71083462e-33 -2.51173221e-10 0.00000000e+00] [-8.67468894e-33 2.51173221e-10 0.00000000e+00]] stress = [ 1.03478795e-10 -5.74741934e-12 -1.11926613e-10 0.00000000e+00 0.00000000e+00 3.98553736e-46] energy per atom = -4.409213994265151 =============================================== 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.