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_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Co__MO_247800397145_000 ==== 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 09:41:42 -16.957355 1.793042 BFGS: 1 09:41:42 -17.030565 1.702959 BFGS: 2 09:41:42 -17.152700 1.529156 BFGS: 3 09:41:42 -17.249969 1.338750 BFGS: 4 09:41:42 -17.324607 1.132458 BFGS: 5 09:41:42 -17.379745 0.914617 BFGS: 6 09:41:42 -17.419884 0.694088 BFGS: 7 09:41:42 -17.449858 0.722018 BFGS: 8 09:41:42 -17.475536 0.852199 BFGS: 9 09:41:42 -17.501363 0.916342 BFGS: 10 09:41:42 -17.529620 0.907562 BFGS: 11 09:41:42 -17.560983 0.815637 BFGS: 12 09:41:42 -17.595213 0.612819 BFGS: 13 09:41:42 -17.624204 0.342591 BFGS: 14 09:41:42 -17.636809 0.156696 BFGS: 15 09:41:42 -17.638329 0.048665 BFGS: 16 09:41:42 -17.638590 0.052456 BFGS: 17 09:41:42 -17.638869 0.048125 BFGS: 18 09:41:42 -17.639370 0.042299 BFGS: 19 09:41:42 -17.639753 0.053006 BFGS: 20 09:41:42 -17.639986 0.037735 BFGS: 21 09:41:42 -17.640132 0.012513 BFGS: 22 09:41:42 -17.640144 0.007247 BFGS: 23 09:41:42 -17.640147 0.007306 BFGS: 24 09:41:42 -17.640152 0.006303 BFGS: 25 09:41:42 -17.640158 0.003794 BFGS: 26 09:41:42 -17.640161 0.001819 BFGS: 27 09:41:42 -17.640162 0.000465 BFGS: 28 09:41:42 -17.640162 0.000038 BFGS: 29 09:41:42 -17.640162 0.000004 BFGS: 30 09:41:42 -17.640162 0.000000 BFGS: 31 09:41:42 -17.640162 0.000000 Minimization converged after 31 steps. Maximum force component: 1.3558262878295842e-09 eV/Angstrom Maximum stress component: 4.3231700313785324e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co'] basis = [[0. 0.33333333 0.25 ] [0. 0.66666667 0.75 ] [0.5 0.83333333 0.25 ] [0.5 0.16666667 0.75 ]] cellpar = Cell([[2.5120250281694516, 1.928047728845456e-36, 0.0], [-1.7123394393709945e-36, 4.350954977563874, 0.0], [0.0, 0.0, 4.07525297708534]]) forces = [[-5.33592013e-46 1.35582629e-09 -1.00462742e-31] [ 5.33592013e-46 -1.35582629e-09 1.00462742e-31] [-5.33592013e-46 1.35582629e-09 1.00462742e-31] [ 5.33592013e-46 -1.35582629e-09 -1.00462742e-31]] stress = [ 3.62684814e-10 3.56790973e-10 4.32317003e-10 0.00000000e+00 0.00000000e+00 -2.78514087e-46] energy per atom = -4.410040503691318 =============================================== 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.