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 22:49:57 -49.318910 0.900429 BFGS: 1 22:49:57 -49.351100 0.882583 BFGS: 2 22:49:57 -49.442068 0.814023 BFGS: 3 22:49:57 -49.499232 0.745821 BFGS: 4 22:49:57 -49.536623 0.680156 BFGS: 5 22:49:57 -49.563768 0.618498 BFGS: 6 22:49:57 -49.586604 0.560990 BFGS: 7 22:49:57 -49.607949 0.500143 BFGS: 8 22:49:58 -49.629580 0.452090 BFGS: 9 22:49:58 -49.651382 0.408886 BFGS: 10 22:49:58 -49.673062 0.387321 BFGS: 11 22:49:58 -49.694301 0.349374 BFGS: 12 22:49:58 -49.714738 0.293824 BFGS: 13 22:49:58 -49.733944 0.326695 BFGS: 14 22:49:58 -49.751429 0.350700 BFGS: 15 22:49:58 -49.766763 0.334354 BFGS: 16 22:49:58 -49.779622 0.268373 BFGS: 17 22:49:59 -49.789709 0.241958 BFGS: 18 22:49:59 -49.794293 0.228289 BFGS: 19 22:49:59 -49.798435 0.202441 BFGS: 20 22:49:59 -49.801479 0.180031 BFGS: 21 22:49:59 -49.807671 0.217173 BFGS: 22 22:49:59 -49.817156 0.231661 BFGS: 23 22:49:59 -49.826255 0.179695 BFGS: 24 22:49:59 -49.832057 0.092350 BFGS: 25 22:49:59 -49.834061 0.054286 BFGS: 26 22:50:00 -49.834244 0.046326 BFGS: 27 22:50:00 -49.834327 0.040428 BFGS: 28 22:50:00 -49.834437 0.035855 BFGS: 29 22:50:00 -49.834736 0.035250 BFGS: 30 22:50:00 -49.835221 0.029142 BFGS: 31 22:50:00 -49.835785 0.025819 BFGS: 32 22:50:00 -49.836066 0.011645 BFGS: 33 22:50:00 -49.836119 0.002146 BFGS: 34 22:50:00 -49.836122 0.000485 BFGS: 35 22:50:01 -49.836123 0.000148 BFGS: 36 22:50:01 -49.836123 0.000048 BFGS: 37 22:50:01 -49.836123 0.000004 BFGS: 38 22:50:01 -49.836123 0.000001 BFGS: 39 22:50:01 -49.836123 0.000000 BFGS: 40 22:50:01 -49.836123 0.000000 BFGS: 41 22:50:01 -49.836123 0.000000 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