element(s): ['Ti'] AFLOW prototype label: A_cI2_229_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.397'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ti'] representative atom coordinates = [[0 0 0]] spacegroup = 229 cell = [[3.397, 0, 0], [0, 3.397, 0], [0, 0, 3.397]] ========================================= Step Time Energy fmax BFGS: 0 22:18:26 -9.145801 1.119427 BFGS: 1 22:18:27 -9.195096 0.933004 BFGS: 2 22:18:27 -9.285504 0.244417 BFGS: 3 22:18:27 -9.290984 0.042537 BFGS: 4 22:18:28 -9.291145 0.001517 BFGS: 5 22:18:28 -9.291146 0.000009 BFGS: 6 22:18:28 -9.291146 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0460613398157438e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ti', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.25908213319857, 7.337857531649846e-33, -2.507673886677806e-34], [4.735479958991009e-33, 3.2590821331985715, 2.948883511878545e-20], [-9.052418558375667e-35, 2.948883511878505e-20, 3.25908213319857]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.04606134e-10 -1.04606134e-10 -1.04606134e-10 -2.07171870e-27 -3.69065289e-34 -9.73142487e-51] energy per atom = -4.645572766874867 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0