element(s): ['Ti'] AFLOW prototype label: A_hP3_191_ad Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.7179', '0.60942368'] model name: MEAM_LAMMPS_OhSeolLee_2020_CoTi__MO_862371677648_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ti', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ]] spacegroup = 191 cell = [[4.7179, 0, 0], [-2.35895, 4.0858212525146, 0], [0, 0, 2.8752]] ========================================= Step Time Energy fmax BFGS: 0 14:22:44 -14.159895 0.466544 BFGS: 1 14:22:44 -14.167762 0.400700 BFGS: 2 14:22:44 -14.187003 0.042604 BFGS: 3 14:22:44 -14.187111 0.027369 BFGS: 4 14:22:44 -14.187127 0.025658 BFGS: 5 14:22:44 -14.187205 0.000838 BFGS: 6 14:22:44 -14.187205 0.000075 BFGS: 7 14:22:44 -14.187205 0.000000 Minimization converged after 7 steps. Maximum force component: 9.951060498588479e-32 eV/Angstrom Maximum stress component: 4.463476747257744e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ti', 'Ti', 'Ti'] basis = [[0. 0. 0. ] [0.33333333 0.66666667 0.5 ] [0.66666667 0.33333333 0.5 ]] cellpar = Cell([[4.661098488360913, 2.638364795386633e-17, -8.472305629813258e-39], [-2.3305492441804563, 4.036629700461795, -3.0122675864250003e-38], [1.705356780004612e-36, 1.0827237039448094e-35, 2.829904363863745]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.91508249e-32 -9.95106050e-32 1.81673252e-33] [-3.83016497e-32 9.95106050e-32 -7.77391035e-70]] stress = [-3.64843763e-10 -3.64843763e-10 -4.46347675e-10 -4.15872574e-34 -9.73395173e-35 -9.08790082e-26] energy per atom = -4.729068422688685 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0