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_PunYamakovMishin_2015_NiCo__MO_010613863288_000 ==== 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 17:12:15 -8.765660 0.644162 BFGS: 1 17:12:15 -8.773901 0.454813 BFGS: 2 17:12:15 -8.781666 0.078578 BFGS: 3 17:12:15 -8.781800 0.043799 BFGS: 4 17:12:15 -8.781930 0.041067 BFGS: 5 17:12:15 -8.782052 0.026717 BFGS: 6 17:12:15 -8.782093 0.009316 BFGS: 7 17:12:15 -8.782098 0.002320 BFGS: 8 17:12:15 -8.782099 0.000151 BFGS: 9 17:12:15 -8.782099 0.000008 BFGS: 10 17:12:15 -8.782099 0.000000 BFGS: 11 17:12:15 -8.782099 0.000000 Minimization converged after 11 steps. Maximum force component: 2.037333339071605e-32 eV/Angstrom Maximum stress component: 2.948958506204545e-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([[2.518676070535659, 3.379065614258982e-18, -2.4237022138705756e-37], [-1.2593380352678294, 2.181237460987848, -2.2157378306460105e-37], [1.5749197945711102e-36, 4.4045126604135074e-36, 4.0557388896944975]]) forces = [[ 2.03733334e-32 5.60121406e-34 -2.04852716e-69] [-2.02116403e-32 -8.40182108e-34 2.07697620e-69]] stress = [-1.02724433e-10 -1.02724433e-10 -2.94895851e-10 -3.48327316e-34 2.01106870e-34 3.51712182e-26] energy per atom = -4.391049342001402 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0