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_MendelevKramerHao_2012_Ni__MO_832600236922_005 ==== 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 13:52:38 -8.652670 0.7134 BFGS: 1 13:52:38 -8.665649 0.5667 BFGS: 2 13:52:38 -8.698833 0.2957 BFGS: 3 13:52:38 -8.701228 0.2963 BFGS: 4 13:52:38 -8.706594 0.0431 BFGS: 5 13:52:38 -8.706723 0.0151 BFGS: 6 13:52:38 -8.706727 0.0147 BFGS: 7 13:52:38 -8.706736 0.0107 BFGS: 8 13:52:38 -8.706742 0.0048 BFGS: 9 13:52:38 -8.706745 0.0018 BFGS: 10 13:52:38 -8.706745 0.0002 BFGS: 11 13:52:39 -8.706745 0.0000 BFGS: 12 13:52:39 -8.706745 0.0000 BFGS: 13 13:52:39 -8.706745 0.0000 BFGS: 14 13:52:39 -8.706745 0.0000 Minimization converged after 14 steps. Maximum force component: 1.5320457605788647e-32 eV/Angstrom Maximum stress component: 1.9875384974698263e-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([[2.4858863718078874, 8.517098085185379e-18, 3.831101481539223e-37], [-1.2429431859039437, 2.1528407489071575, 9.456848095349679e-37], [-1.6769080249420804e-37, 2.321021440501887e-36, 4.120416098647085]]) forces = [[-1.53204576e-32 8.84527032e-33 2.31142269e-69] [ 1.53204576e-32 -8.84527032e-33 -2.31142269e-69]] stress = [ 1.98753850e-11 1.98753850e-11 -7.37537226e-12 -2.31588094e-34 4.01122346e-34 1.16532144e-26] energy per atom = -4.353372390153478 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0