element(s): ['Al', 'Ti'] AFLOW prototype label: AB_tP2_123_a_d Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.8557', '1.4735792'] Parameter values for parameter set 1: ['3.1966', '1.0295314'] model name: MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 123 cell = [[2.8557, 0, 0], [0, 2.8557, 0], [0, 0, 4.2081]] ========================================= Step Time Energy fmax BFGS: 0 22:50:01 -8.806880 1.149011 BFGS: 1 22:50:01 -8.831627 1.056714 BFGS: 2 22:50:01 -8.887396 0.757480 BFGS: 3 22:50:02 -8.916325 0.418716 BFGS: 4 22:50:02 -8.924770 0.303234 BFGS: 5 22:50:02 -8.928583 0.292064 BFGS: 6 22:50:02 -8.935707 0.147941 BFGS: 7 22:50:02 -8.937288 0.036057 BFGS: 8 22:50:02 -8.937412 0.005034 BFGS: 9 22:50:02 -8.937414 0.000616 BFGS: 10 22:50:02 -8.937414 0.000013 BFGS: 11 22:50:02 -8.937414 0.000000 BFGS: 12 22:50:02 -8.937414 0.000000 Minimization converged after 12 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.9868739370328774e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8280133925437942, -9.025280420450425e-35, -7.014021806703446e-32], [-2.1300816745026607e-34, 2.8280133925437956, 3.1686877306734025e-19], [-2.301106272867043e-33, 1.7544465857270664e-19, 3.788968087306197]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [ 1.02545666e-11 1.02545666e-11 4.98687394e-11 1.15102216e-26 -4.81376861e-44 -1.04735853e-59] energy per atom = -4.468706830635062 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.5 0.5 0.5]] spacegroup = 123 cell = [[3.1966, 0, 0], [0, 3.1966, 0], [0, 0, 3.291]] ========================================= Step Time Energy fmax BFGS: 0 22:50:10 -8.644645 0.941321 BFGS: 1 22:50:10 -8.675029 0.847475 BFGS: 2 22:50:10 -8.753500 0.457000 BFGS: 3 22:50:10 -8.774098 0.356825 BFGS: 4 22:50:10 -8.776048 0.294779 BFGS: 5 22:50:10 -8.780411 0.255079 BFGS: 6 22:50:11 -8.794224 0.384928 BFGS: 7 22:50:11 -8.808300 0.546534 BFGS: 8 22:50:11 -8.822117 0.677333 BFGS: 9 22:50:11 -8.835258 0.778507 BFGS: 10 22:50:11 -8.847574 0.848776 BFGS: 11 22:50:11 -8.859225 0.883539 BFGS: 12 22:50:11 -8.870798 0.872036 BFGS: 13 22:50:11 -8.883795 0.785898 BFGS: 14 22:50:11 -8.902236 0.521591 BFGS: 15 22:50:11 -8.921489 0.329965 BFGS: 16 22:50:12 -8.935190 0.129186 BFGS: 17 22:50:12 -8.937405 0.010652 BFGS: 18 22:50:12 -8.937414 0.000148 BFGS: 19 22:50:12 -8.937414 0.000001 BFGS: 20 22:50:12 -8.937414 0.000000 Minimization converged after 20 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.0689704547435063e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Ti'] basis = [[0. 0. 0. ] [0.5 0.5 0.5]] cellpar = Cell([[2.8280133917563517, 7.344376532630954e-35, -4.551770002890145e-33], [9.087434140206429e-35, 2.8280133917563535, -4.0488167124425275e-18], [1.4189913848534219e-33, -4.3154823487482134e-18, 3.788968088160411]]) forces = [[0. 0. 0.] [0. 0. 0.]] stress = [-4.06897045e-10 -4.06897045e-10 6.77616258e-11 -8.69725897e-28 5.75159179e-34 8.43149894e-50] energy per atom = -4.468706830635062 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0