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_PanBorovikovMendelev_2108_AgNi__MO_222110751402_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 10:53:32 -8.652670 0.713439 BFGS: 1 10:53:32 -8.665649 0.566684 BFGS: 2 10:53:32 -8.698833 0.295702 BFGS: 3 10:53:32 -8.701228 0.296304 BFGS: 4 10:53:32 -8.706594 0.043127 BFGS: 5 10:53:32 -8.706723 0.015095 BFGS: 6 10:53:32 -8.706727 0.014655 BFGS: 7 10:53:33 -8.706736 0.010712 BFGS: 8 10:53:33 -8.706742 0.004784 BFGS: 9 10:53:33 -8.706745 0.001833 BFGS: 10 10:53:33 -8.706745 0.000243 BFGS: 11 10:53:33 -8.706745 0.000022 BFGS: 12 10:53:33 -8.706745 0.000001 BFGS: 13 10:53:33 -8.706745 0.000000 BFGS: 14 10:53:33 -8.706745 0.000000 Minimization converged after 14 steps. Maximum force component: 4.0854553610755213e-32 eV/Angstrom Maximum stress component: 1.9865753535612054e-11 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([[2.485886371523051, 3.719916122493571e-18, 4.839903200701862e-37], [-1.2429431857615254, 2.1528407486604824, -4.7559665982063345e-37], [-2.4328299583981418e-36, -9.833858569314931e-36, 4.120416102718172]]) forces = [[-4.08545536e-32 3.53810813e-32 -1.17933361e-68] [ 4.08545536e-32 -3.53810813e-32 1.17933361e-68]] stress = [ 1.98657535e-11 1.98657535e-11 -7.37023770e-12 3.61856397e-34 2.25631319e-34 -1.99823504e-27] energy per atom = -4.353372390161518 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0