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_KimLee_2008_TiN__MO_070542625990_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 15:21:11 -11.524613 0.3540 BFGS: 1 15:21:11 -11.528981 0.2213 BFGS: 2 15:21:11 -11.531699 0.0083 BFGS: 3 15:21:11 -11.531703 0.0002 BFGS: 4 15:21:11 -11.531703 0.0000 BFGS: 5 15:21:11 -11.531703 0.0000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.734704666644195e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.6807952324358704, -3.812020475824402e-33, -1.2635763942398653e-32], [7.542565187088019e-34, 2.6807952324358704, -2.272468498283334e-20], [1.5786383869791853e-32, -2.2724684982849795e-20, 2.6807952324358704]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-2.73470467e-13 -2.73470467e-13 -2.73470467e-13 9.16322545e-30 -8.57557361e-34 1.31584411e-50] energy per atom = -5.765851453952 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0