element(s): ['N', 'Ti'] 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: ['2.6986'] model name: MEAM_LAMMPS_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 221 cell = [[2.6986, 0, 0], [0, 2.6986, 0], [0, 0, 2.6986]] ========================================= Step Time Energy fmax BFGS: 0 14:10:57 -9.950550 0.334644 BFGS: 1 14:10:57 -9.954499 0.216548 BFGS: 2 14:10:57 -9.957431 0.008183 BFGS: 3 14:10:58 -9.957435 0.000212 BFGS: 4 14:10:58 -9.957435 0.000000 BFGS: 5 14:10:58 -9.957435 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 5.660908697735939e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.717355410456231, 1.284178855450069e-32, -3.1301509091939504e-33], [1.0948788743905263e-32, 2.717355410456231, -1.2168692426864473e-20], [-3.084229489198749e-33, -1.216869242686438e-20, 2.717355410456231]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-5.66090870e-13 -5.66090870e-13 -5.66090870e-13 4.18235035e-29 5.75340996e-61 -3.09848547e-62] energy per atom = -4.978717671207177 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0