element(s): ['Al', 'Ti'] AFLOW prototype label: A2B_oC12_65_acg_h Parameter names: ['a', 'b/a', 'c/a', 'x3', 'x4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.1779', '0.32459619', '0.33577218', '0.67226996', '0.84252523'] model name: MEAM_LAMMPS_KimKimJung_2016_AlTi__MO_618133763375_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0.5 0. 0.5 ] [0.67226996 0. 0. ] [0.84252523 0. 0.5 ]] spacegroup = 65 cell = [[12.1779, 0, 0], [0, 3.9529, 0], [0, 0, 4.089]] ========================================= Step Time Energy fmax BFGS: 0 13:54:33 -50.383728 0.9463 BFGS: 1 13:54:33 -50.432923 0.7814 BFGS: 2 13:54:33 -50.539313 0.1959 BFGS: 3 13:54:33 -50.550837 0.1719 BFGS: 4 13:54:34 -50.553381 0.1588 BFGS: 5 13:54:34 -50.563731 0.1308 BFGS: 6 13:54:34 -50.567156 0.1227 BFGS: 7 13:54:34 -50.568735 0.1211 BFGS: 8 13:54:34 -50.569953 0.1200 BFGS: 9 13:54:34 -50.572987 0.1140 BFGS: 10 13:54:34 -50.578208 0.1434 BFGS: 11 13:54:34 -50.583984 0.1459 BFGS: 12 13:54:34 -50.588846 0.0892 BFGS: 13 13:54:34 -50.590281 0.0313 BFGS: 14 13:54:34 -50.590421 0.0254 BFGS: 15 13:54:34 -50.590448 0.0218 BFGS: 16 13:54:34 -50.590485 0.0174 BFGS: 17 13:54:34 -50.590549 0.0116 BFGS: 18 13:54:34 -50.590605 0.0074 BFGS: 19 13:54:34 -50.590627 0.0078 BFGS: 20 13:54:34 -50.590631 0.0064 BFGS: 21 13:54:34 -50.590632 0.0056 BFGS: 22 13:54:34 -50.590635 0.0051 BFGS: 23 13:54:34 -50.590640 0.0058 BFGS: 24 13:54:34 -50.590650 0.0054 BFGS: 25 13:54:34 -50.590658 0.0032 BFGS: 26 13:54:34 -50.590661 0.0011 BFGS: 27 13:54:34 -50.590662 0.0002 BFGS: 28 13:54:34 -50.590662 0.0000 BFGS: 29 13:54:34 -50.590662 0.0000 BFGS: 30 13:54:34 -50.590662 0.0000 BFGS: 31 13:54:34 -50.590662 0.0000 Minimization converged after 31 steps. Maximum force component: 1.4381598073889836e-09 eV/Angstrom Maximum stress component: 5.764629104956466e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [6.67052959e-01 6.46522969e-37 2.38772290e-39] [3.32947041e-01 4.88656686e-37 0.00000000e+00] [1.67052959e-01 5.00000000e-01 2.43731407e-37] [8.32947041e-01 5.00000000e-01 0.00000000e+00] [8.35335831e-01 3.52927803e-37 5.00000000e-01] [1.64664169e-01 0.00000000e+00 5.00000000e-01] [3.35335831e-01 5.00000000e-01 5.00000000e-01] [6.64664169e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[12.088224181338678, 8.821908923059505e-37, 0.0], [-5.300358812303018e-38, 4.0431191795949735, 0.0], [0.0, 0.0, 4.04612520750819]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.43815981e-09 1.04955986e-46 0.00000000e+00] [-1.43815981e-09 -1.04955986e-46 0.00000000e+00] [ 1.43815981e-09 1.04955986e-46 0.00000000e+00] [-1.43815981e-09 -1.04955986e-46 0.00000000e+00] [ 2.31494921e-10 1.68943517e-47 0.00000000e+00] [-2.31494921e-10 -1.68943517e-47 0.00000000e+00] [ 2.31494921e-10 1.68943517e-47 0.00000000e+00] [-2.31494921e-10 -1.68943517e-47 0.00000000e+00]] stress = [2.56136739e-11 5.24650385e-11 5.76462910e-11 0.00000000e+00 0.00000000e+00 2.58841878e-49] energy per atom = -4.215888483528213 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0