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 21:06:05 -50.383728 0.946300 BFGS: 1 21:06:05 -50.432923 0.781378 BFGS: 2 21:06:05 -50.539313 0.195908 BFGS: 3 21:06:05 -50.550837 0.171927 BFGS: 4 21:06:05 -50.553381 0.158777 BFGS: 5 21:06:05 -50.563731 0.130848 BFGS: 6 21:06:05 -50.567156 0.122660 BFGS: 7 21:06:05 -50.568735 0.121058 BFGS: 8 21:06:05 -50.569953 0.120015 BFGS: 9 21:06:05 -50.572987 0.113982 BFGS: 10 21:06:06 -50.578208 0.143385 BFGS: 11 21:06:06 -50.583984 0.145939 BFGS: 12 21:06:06 -50.588846 0.089230 BFGS: 13 21:06:06 -50.590281 0.031343 BFGS: 14 21:06:06 -50.590421 0.025365 BFGS: 15 21:06:06 -50.590448 0.021765 BFGS: 16 21:06:06 -50.590485 0.017429 BFGS: 17 21:06:06 -50.590549 0.011551 BFGS: 18 21:06:06 -50.590605 0.007397 BFGS: 19 21:06:07 -50.590627 0.007814 BFGS: 20 21:06:07 -50.590631 0.006385 BFGS: 21 21:06:07 -50.590632 0.005553 BFGS: 22 21:06:07 -50.590635 0.005128 BFGS: 23 21:06:07 -50.590640 0.005833 BFGS: 24 21:06:07 -50.590650 0.005428 BFGS: 25 21:06:07 -50.590658 0.003186 BFGS: 26 21:06:07 -50.590661 0.001121 BFGS: 27 21:06:07 -50.590662 0.000218 BFGS: 28 21:06:07 -50.590662 0.000013 BFGS: 29 21:06:08 -50.590662 0.000001 BFGS: 30 21:06:08 -50.590662 0.000000 BFGS: 31 21:06:08 -50.590662 0.000000 Minimization converged after 31 steps. Maximum force component: 1.4381591570845206e-09 eV/Angstrom Maximum stress component: 5.7646440156189235e-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 4.13165645e-53 5.00000000e-01] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [6.67052959e-01 4.23566832e-37 0.00000000e+00] [3.32947041e-01 0.00000000e+00 2.06663139e-37] [1.67052959e-01 5.00000000e-01 0.00000000e+00] [8.32947041e-01 5.00000000e-01 4.73100777e-37] [8.35335831e-01 2.71115380e-38 5.00000000e-01] [1.64664169e-01 2.47096900e-38 5.00000000e-01] [3.35335831e-01 5.00000000e-01 5.00000000e-01] [6.64664169e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[12.08822418133868, 2.7256856463370136e-36, 0.0], [-2.5277795194206617e-37, 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] [ 1.43815916e-09 3.24280036e-46 0.00000000e+00] [-1.43815916e-09 -3.24280036e-46 0.00000000e+00] [ 1.43815916e-09 3.24280036e-46 0.00000000e+00] [-1.43815916e-09 -3.24280036e-46 0.00000000e+00] [ 2.31496743e-10 5.21985148e-47 0.00000000e+00] [-2.31496743e-10 -5.21985148e-47 0.00000000e+00] [ 2.31496743e-10 5.21985148e-47 0.00000000e+00] [-2.31496743e-10 -5.21985148e-47 0.00000000e+00]] stress = [2.56139686e-11 5.24651606e-11 5.76464402e-11 0.00000000e+00 0.00000000e+00 1.23445324e-48] energy per atom = -4.215888483528212 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0