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 14:04:56 -8.805671 1.043181 BFGS: 1 14:04:56 -8.839607 0.842452 BFGS: 2 14:04:56 -8.893951 0.083800 BFGS: 3 14:04:56 -8.894286 0.108115 BFGS: 4 14:04:56 -8.894558 0.091147 BFGS: 5 14:04:56 -8.894897 0.023701 BFGS: 6 14:04:56 -8.894924 0.004723 BFGS: 7 14:04:56 -8.894925 0.000231 BFGS: 8 14:04:56 -8.894925 0.000016 BFGS: 9 14:04:56 -8.894925 0.000000 BFGS: 10 14:04:56 -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, -1.3191420851619345e-17, 5.835796875051953e-38], [-1.244623708280652, 2.155751499046874, 1.4064374131461692e-37], [-3.726745096388134e-38, 1.448216725305582e-35, 4.05760769190007]]) forces = [[ 1.53118933e-70 -5.95021644e-68 -1.66712921e-32] [-1.53118933e-70 5.95021644e-68 1.66712921e-32]] stress = [ 3.04928413e-10 3.04928413e-10 2.61981395e-10 2.34855350e-34 4.06781398e-34 -4.39878366e-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