element(s): ['Al', 'Ni'] AFLOW prototype label: AB_cP2_221_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.8655'] model name: EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ni'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[2.8655, 0, 0], [0, 2.8655, 0], [0, 0, 2.8655]] ========================================= Step Time Energy fmax BFGS: 0 12:20:51 -7.770700 0.685403 BFGS: 1 12:20:51 -7.791319 0.715941 BFGS: 2 12:20:51 -7.890479 0.497665 BFGS: 3 12:20:51 -7.913933 0.227402 BFGS: 4 12:20:51 -7.918773 0.021138 BFGS: 5 12:20:51 -7.918815 0.000157 BFGS: 6 12:20:51 -7.918815 0.000000 BFGS: 7 12:20:51 -7.918815 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.9816678739607724e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Ni'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.0022612858416187, -2.403250998110664e-32, 8.345236917502971e-33], [-8.62800801018348e-33, 3.0022612858416187, -1.4401175890196102e-17], [1.5272442932677873e-32, -1.4401175890196124e-17, 3.0022612858416187]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [5.98166787e-15 5.98166787e-15 5.98166787e-15 2.92469790e-31 6.05398282e-35 1.88438686e-51] energy per atom = -3.95940764966512 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0