element(s): ['Ni'] 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: ['2.582', '1.5943455'] model name: EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Ni__MO_258836200237_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.582, 0, 0], [-1.291, 2.2360775925714, 0], [0, 0, 4.1166]] ========================================= Step Time Energy fmax BFGS: 0 15:52:37 -8.805671 1.043181 BFGS: 1 15:52:37 -8.839607 0.842452 BFGS: 2 15:52:37 -8.893951 0.083800 BFGS: 3 15:52:37 -8.894286 0.108115 BFGS: 4 15:52:37 -8.894558 0.091147 BFGS: 5 15:52:37 -8.894897 0.023701 BFGS: 6 15:52:37 -8.894924 0.004723 BFGS: 7 15:52:37 -8.894925 0.000231 BFGS: 8 15:52:37 -8.894925 0.000016 BFGS: 9 15:52:37 -8.894925 0.000000 BFGS: 10 15:52:37 -8.894925 0.000000 Minimization converged after 10 steps. Maximum force component: 1.6671292067000153e-32 eV/Angstrom Maximum stress component: 3.049284131297101e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.489247416561304, -1.3191415210151295e-17, 2.5396630055474467e-38], [-1.244623708280652, 2.155751499046874, 5.736965999457317e-38], [-1.9066332654426654e-36, -2.5753509682419907e-36, 4.05760769190007]]) forces = [[ 7.83368981e-69 1.05812172e-68 -1.66712921e-32] [-7.83368981e-69 -1.05812172e-68 1.66712921e-32]] stress = [ 3.04928413e-10 3.04928413e-10 2.61981395e-10 9.39421399e-34 7.21149118e-46 -3.76126639e-26] energy per atom = -4.4474625017563945 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0