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_SunRamachandranWick_2018_TiAl__MO_022920256108_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 09:49:48 -49.318910 0.9004 BFGS: 1 09:49:48 -49.351100 0.8826 BFGS: 2 09:49:48 -49.442068 0.8140 BFGS: 3 09:49:48 -49.499232 0.7458 BFGS: 4 09:49:48 -49.536623 0.6802 BFGS: 5 09:49:48 -49.563768 0.6185 BFGS: 6 09:49:48 -49.586604 0.5610 BFGS: 7 09:49:48 -49.607949 0.5001 BFGS: 8 09:49:48 -49.629580 0.4521 BFGS: 9 09:49:48 -49.651382 0.4089 BFGS: 10 09:49:48 -49.673062 0.3873 BFGS: 11 09:49:48 -49.694301 0.3494 BFGS: 12 09:49:48 -49.714738 0.2938 BFGS: 13 09:49:48 -49.733944 0.3267 BFGS: 14 09:49:48 -49.751429 0.3507 BFGS: 15 09:49:48 -49.766763 0.3344 BFGS: 16 09:49:48 -49.779622 0.2684 BFGS: 17 09:49:48 -49.789709 0.2420 BFGS: 18 09:49:48 -49.794293 0.2283 BFGS: 19 09:49:48 -49.798435 0.2024 BFGS: 20 09:49:48 -49.801479 0.1800 BFGS: 21 09:49:48 -49.807671 0.2172 BFGS: 22 09:49:48 -49.817156 0.2317 BFGS: 23 09:49:48 -49.826255 0.1797 BFGS: 24 09:49:48 -49.832057 0.0923 BFGS: 25 09:49:48 -49.834061 0.0543 BFGS: 26 09:49:48 -49.834244 0.0463 BFGS: 27 09:49:48 -49.834327 0.0404 BFGS: 28 09:49:48 -49.834437 0.0359 BFGS: 29 09:49:48 -49.834736 0.0352 BFGS: 30 09:49:48 -49.835221 0.0291 BFGS: 31 09:49:48 -49.835785 0.0258 BFGS: 32 09:49:48 -49.836066 0.0116 BFGS: 33 09:49:48 -49.836119 0.0021 BFGS: 34 09:49:48 -49.836122 0.0005 BFGS: 35 09:49:48 -49.836123 0.0001 BFGS: 36 09:49:48 -49.836123 0.0000 BFGS: 37 09:49:48 -49.836123 0.0000 BFGS: 38 09:49:48 -49.836123 0.0000 BFGS: 39 09:49:48 -49.836123 0.0000 BFGS: 40 09:49:48 -49.836123 0.0000 BFGS: 41 09:49:48 -49.836123 0.0000 Minimization converged after 41 steps. Maximum force component: 2.1375775741434214e-09 eV/Angstrom Maximum stress component: 3.547610227483834e-10 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] [6.67853547e-01 0.00000000e+00 4.39083874e-36] [3.32146453e-01 6.11460822e-37 0.00000000e+00] [1.67853547e-01 5.00000000e-01 4.19532097e-36] [8.32146453e-01 5.00000000e-01 1.10168157e-37] [8.41393287e-01 1.01092514e-36 5.00000000e-01] [1.58606713e-01 0.00000000e+00 5.00000000e-01] [3.41393287e-01 5.00000000e-01 5.00000000e-01] [6.58606713e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[12.214040895024267, -1.629523108489636e-36, 0.0], [-5.905339546356455e-37, 3.982847202409116, 0.0], [0.0, 0.0, 3.7475335767464473]]) 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] [ 1.11542964e-09 -1.48813844e-46 0.00000000e+00] [-1.11542964e-09 1.48813844e-46 0.00000000e+00] [ 1.11542964e-09 -1.48813844e-46 0.00000000e+00] [-1.11542964e-09 1.48813844e-46 0.00000000e+00] [-2.13757757e-09 2.85182609e-46 -1.15479794e-32] [ 2.13757757e-09 -2.85182609e-46 0.00000000e+00] [-2.13757757e-09 2.85182609e-46 0.00000000e+00] [ 2.13757757e-09 -2.85182609e-46 0.00000000e+00]] stress = [ 6.74962058e-12 3.54761023e-10 1.36479734e-10 0.00000000e+00 0.00000000e+00 -4.59237835e-48] energy per atom = -4.153010213145869 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0