element(s): ['Ni'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.7844'] model name: Sim_LAMMPS_MEAM_Wagner_2007_Ni__SM_168413969663_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ni'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[2.7844, 0, 0], [0, 2.7844, 0], [0, 0, 2.7844]] ========================================= Step Time Energy fmax BFGS: 0 16:20:59 -8.727042 0.355274 BFGS: 1 16:20:59 -8.731905 0.283143 BFGS: 2 16:20:59 -8.739982 0.017649 BFGS: 3 16:20:59 -8.740011 0.000799 BFGS: 4 16:20:59 -8.740011 0.000002 BFGS: 5 16:20:59 -8.740011 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.4035088743051462e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ni', 'Ni'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.751154613534223, -1.405366323473007e-33, 2.095245771384212e-35], [1.4900754067628824e-33, 2.751154613534223, -6.341760298539361e-18], [7.711799606544774e-33, -6.341760298539372e-18, 2.751154613534223]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-2.40350887e-11 -2.40350887e-11 -2.40350887e-11 -5.52551784e-27 5.42836708e-34 6.17471073e-50] energy per atom = -4.370005590365415 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0