element(s): ['N', 'Ti'] AFLOW prototype label: AB_cF8_225_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: ['4.3117'] 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 = 225 cell = [[4.3117, 0, 0], [0, 4.3117, 0], [0, 0, 4.3117]] ========================================= Step Time Energy fmax BFGS: 0 20:19:00 -52.744775 0.878279 BFGS: 1 20:19:00 -52.776356 0.799532 BFGS: 2 20:19:00 -52.872011 0.472228 BFGS: 3 20:19:00 -52.916905 0.122536 BFGS: 4 20:19:00 -52.919994 0.005502 BFGS: 5 20:19:00 -52.920000 0.000060 BFGS: 6 20:19:00 -52.920000 0.000000 BFGS: 7 20:19:00 -52.920000 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.6599111848919895e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [8.06491941e-50 5.00000000e-01 5.00000000e-01] [5.00000000e-01 3.63211681e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.81605840e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.88845284e-67 1.61298388e-49] [0.00000000e+00 5.00000000e-01 1.81605840e-34] [6.04868956e-50 1.81605840e-34 5.00000000e-01]] cellpar = Cell([[4.242000017649072, 4.318382384118783e-33, 8.983358188839452e-33], [6.01660588749962e-33, 4.242000017649072, -7.596366656406605e-18], [-1.5124497474204035e-33, -7.596366656406597e-18, 4.242000017649072]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.65991118e-14 -1.65991118e-14 -1.65991118e-14 3.13380035e-31 2.42597774e-34 8.87906058e-51] energy per atom = -6.615000000198981 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0