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_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_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 -10.178343 1.358414 BFGS: 1 11:35:10 -10.241949 0.834773 BFGS: 2 11:35:10 -10.284240 0.095249 BFGS: 3 11:35:10 -10.284855 0.007953 BFGS: 4 11:35:10 -10.284859 0.000086 BFGS: 5 11:35:11 -10.284859 0.000000 BFGS: 6 11:35:11 -10.284859 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 7.591416442670556e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.7723982254176907, 1.000724104917782e-32, 6.2924977634389e-33], [1.859638018246732e-33, 2.7723982254176907, 2.0257688037798687e-18], [-5.755623494743163e-33, 2.0257688037798764e-18, 2.7723982254176907]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-7.59141644e-14 -7.59141644e-14 -7.59141644e-14 5.51265882e-31 2.67274783e-34 -3.18075335e-51] energy per atom = -5.142429660839897 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0