element(s): ['Co'] AFLOW prototype label: A_hP2_194_c 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: ['2.5032', '1.5893656'] model name: EAM_Dynamo_PunMishin_2012_Co__MO_885079680379_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.5032, 0, 0], [-1.2516, 2.1678347907532, 0], [0, 0, 3.9785]] ========================================= Step Time Energy fmax BFGS: 0 17:12:13 -8.765668 0.644411 BFGS: 1 17:12:13 -8.773916 0.454956 BFGS: 2 17:12:13 -8.781677 0.078144 BFGS: 3 17:12:13 -8.781809 0.043812 BFGS: 4 17:12:13 -8.781941 0.041040 BFGS: 5 17:12:13 -8.782063 0.026582 BFGS: 6 17:12:13 -8.782103 0.009252 BFGS: 7 17:12:13 -8.782108 0.002283 BFGS: 8 17:12:13 -8.782109 0.000146 BFGS: 9 17:12:13 -8.782109 0.000008 BFGS: 10 17:12:13 -8.782109 0.000000 BFGS: 11 17:12:13 -8.782109 0.000000 Minimization converged after 11 steps. Maximum force component: 3.104490690226747e-32 eV/Angstrom Maximum stress component: 2.842844560298951e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.5186620715960872, -2.91970108333655e-18, 5.087708173980483e-39], [-1.2593310357980436, 2.1812253375505524, -2.3218539531872047e-37], [-1.2304582317400855e-36, -1.961199786775905e-36, 4.055699973136855]]) forces = [[ 3.10449069e-32 -1.79237854e-32 1.94974453e-69] [-3.10449069e-32 1.79237854e-32 -1.94974453e-69]] stress = [-9.78407472e-11 -9.78407472e-11 -2.84284456e-10 -9.34675994e-46 -3.26133402e-46 -1.30608000e-26] energy per atom = -4.374251271680912 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0