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_ZhouJohnsonWadley_2004NISTretabulation_Co__MO_247800397145_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 16:18:59 -8.589908 1.472326 BFGS: 1 16:18:59 -8.672547 1.148807 BFGS: 2 16:18:59 -8.776709 0.197928 BFGS: 3 16:18:59 -8.779214 0.039339 BFGS: 4 16:18:59 -8.779297 0.003008 BFGS: 5 16:18:59 -8.779297 0.003664 BFGS: 6 16:18:59 -8.779299 0.006111 BFGS: 7 16:18:59 -8.779302 0.007410 BFGS: 8 16:18:59 -8.779306 0.006392 BFGS: 9 16:18:59 -8.779309 0.002952 BFGS: 10 16:18:59 -8.779309 0.000654 BFGS: 11 16:18:59 -8.779309 0.000045 BFGS: 12 16:18:59 -8.779309 0.000006 BFGS: 13 16:18:59 -8.779309 0.000000 BFGS: 14 16:18:59 -8.779309 0.000000 Minimization converged after 14 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.396375602136713e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.811425193616208, 3.9452886130354545e-34, -1.9485247006930523e-33], [6.267501317259321e-34, 2.8114251936162074, -4.470257510692987e-19], [3.8409377710463396e-33, -4.464501523304041e-19, 2.811425191641873]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 5.39637560e-10 5.39637560e-10 4.42988325e-10 -2.05939153e-25 -6.09154476e-36 2.76230173e-51] energy per atom = -4.389654575205677 =============================================== 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.