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 11:35:10 -11.524613 0.353956 BFGS: 1 11:35:10 -11.528981 0.221318 BFGS: 2 11:35:10 -11.531699 0.008295 BFGS: 3 11:35:10 -11.531703 0.000184 BFGS: 4 11:35:10 -11.531703 0.000000 BFGS: 5 11:35:10 -11.531703 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.744846861968904e-13 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.68079523243587, 1.151419842715278e-32, -2.2267960475673593e-32], [1.9145722080030973e-32, 2.68079523243587, -2.2727245753015026e-20], [5.708671974668387e-33, -2.272724575303455e-20, 2.68079523243587]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-2.74484686e-13 -2.74484686e-13 -2.74484686e-13 9.49513861e-29 -8.57557361e-34 1.29470870e-49] energy per atom = -5.765851453951997 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0