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_PunMishin_2012_Co__MO_885079680379_005 ==== 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 14:57:11 -8.500980 1.217832 BFGS: 1 14:57:11 -8.558443 0.997288 BFGS: 2 14:57:11 -8.651540 0.206098 BFGS: 3 14:57:12 -8.654434 0.059417 BFGS: 4 14:57:12 -8.654674 0.004508 BFGS: 5 14:57:12 -8.654674 0.001906 BFGS: 6 14:57:12 -8.654674 0.001681 BFGS: 7 14:57:12 -8.654676 0.004032 BFGS: 8 14:57:12 -8.654680 0.008950 BFGS: 9 14:57:12 -8.654697 0.034214 BFGS: 10 14:57:12 -8.654719 0.046534 BFGS: 11 14:57:12 -8.654403 0.116305 BFGS: 12 14:57:12 -8.654852 0.042573 BFGS: 13 14:57:12 -8.654951 0.036274 BFGS: 14 14:57:12 -8.654829 0.034891 BFGS: 15 14:57:13 -8.655146 0.004761 BFGS: 16 14:57:13 -8.655166 0.001269 BFGS: 17 14:57:13 -8.655169 0.000399 BFGS: 18 14:57:13 -8.655169 0.000092 BFGS: 19 14:57:13 -8.655169 0.000023 BFGS: 20 14:57:13 -8.655169 0.000000 BFGS: 21 14:57:13 -8.655169 0.000000 Minimization converged after 21 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.702288995403673e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8672722625435094, 1.6098625346415532e-35, -1.3143198126877838e-32], [6.624234136353667e-36, 2.86727226254351, -5.076791526387655e-17], [2.2345961095875906e-33, -4.8189262410657574e-17, 2.7160111896884187]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 5.70228900e-10 5.70228900e-10 1.13216258e-10 -1.62776223e-26 7.91388938e-34 -1.41102230e-50] energy per atom = -4.310781447456277 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0