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_KimLee_2008_TiN__MO_070542625990_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 21:34:50 -14.159895 0.466544 BFGS: 1 21:34:50 -14.167762 0.400700 BFGS: 2 21:34:50 -14.187003 0.042604 BFGS: 3 21:34:50 -14.187111 0.027369 BFGS: 4 21:34:50 -14.187127 0.025658 BFGS: 5 21:34:50 -14.187205 0.000839 BFGS: 6 21:34:50 -14.187205 0.000075 BFGS: 7 21:34:51 -14.187205 0.000000 Minimization converged after 7 steps. Maximum force component: 1.244803615267071e-31 eV/Angstrom Maximum stress component: 4.3814187172053346e-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([[4.661098486329814, -2.4674179946575105e-18, -1.872377069479584e-37], [-2.330549243164907, 4.0366296987028125, 5.600548444482158e-36], [9.46687263895853e-38, 2.758213928191905e-35, 2.8299043748949795]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.83016497e-32 -3.31702016e-32 -4.67906872e-68] [-1.24480362e-31 4.97553025e-32 7.28785608e-68]] stress = [-3.70286085e-10 -3.70286085e-10 -4.38141872e-10 2.24795985e-35 3.50422261e-34 -8.13196488e-26] energy per atom = -4.729068422459 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0