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 09:41:07 -8.806880 1.1490 BFGS: 1 09:41:07 -8.831627 1.0567 BFGS: 2 09:41:07 -8.887396 0.7575 BFGS: 3 09:41:07 -8.916325 0.4187 BFGS: 4 09:41:07 -8.924770 0.3032 BFGS: 5 09:41:07 -8.928583 0.2921 BFGS: 6 09:41:07 -8.935707 0.1479 BFGS: 7 09:41:07 -8.937288 0.0361 BFGS: 8 09:41:07 -8.937412 0.0050 BFGS: 9 09:41:07 -8.937414 0.0006 BFGS: 10 09:41:07 -8.937414 0.0000 BFGS: 11 09:41:07 -8.937414 0.0000 BFGS: 12 09:41:07 -8.937414 0.0000 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 09:41:08 -8.644645 0.9413 BFGS: 1 09:41:08 -8.675029 0.8475 BFGS: 2 09:41:08 -8.753500 0.4570 BFGS: 3 09:41:08 -8.774098 0.3568 BFGS: 4 09:41:08 -8.776048 0.2948 BFGS: 5 09:41:08 -8.780411 0.2551 BFGS: 6 09:41:08 -8.794224 0.3849 BFGS: 7 09:41:08 -8.808300 0.5465 BFGS: 8 09:41:08 -8.822117 0.6773 BFGS: 9 09:41:08 -8.835258 0.7785 BFGS: 10 09:41:08 -8.847574 0.8488 BFGS: 11 09:41:08 -8.859225 0.8835 BFGS: 12 09:41:08 -8.870798 0.8720 BFGS: 13 09:41:08 -8.883795 0.7859 BFGS: 14 09:41:08 -8.902236 0.5216 BFGS: 15 09:41:08 -8.921489 0.3300 BFGS: 16 09:41:08 -8.935190 0.1292 BFGS: 17 09:41:08 -8.937405 0.0107 BFGS: 18 09:41:08 -8.937414 0.0001 BFGS: 19 09:41:08 -8.937414 0.0000 BFGS: 20 09:41:08 -8.937414 0.0000 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