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_KimJungLee_2009_FeTiC__MO_110119204723_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 21:27:32 -9.540434 1.274556 BFGS: 1 21:27:33 -9.603194 1.019048 BFGS: 2 21:27:33 -9.695429 0.173635 BFGS: 3 21:27:33 -9.697686 0.028839 BFGS: 4 21:27:34 -9.697748 0.000646 BFGS: 5 21:27:34 -9.697748 0.000002 BFGS: 6 21:27:34 -9.697748 0.000000 Minimization converged after 6 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.0424751363705325e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ti', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[3.266136193437546, -2.584295911333006e-32, -4.276025892620509e-33], [-1.8025710860678977e-32, 3.2661361934375464, 2.5416372743366204e-17], [1.3256938164204342e-32, 2.5416372743366182e-17, 3.266136193437546]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-1.04247514e-11 -1.04247514e-11 -1.04247514e-11 1.15819574e-28 2.40719150e-35 5.38941298e-52] energy per atom = -4.848873948905228 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0