element(s): ['Al', 'Ti'] AFLOW prototype label: A2B_tI24_141_2e_e Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.0175', '6.0773367', '0.12488557', '0.2888066', '0.95334467'] model name: MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Ti'] representative atom coordinates = [[0. 0. 0.24988557] [0. 0. 0.4138066 ] [0. 0. 0.07834467]] spacegroup = 141 cell = [[4.0175, 0, 0], [0, 4.0175, 0], [0, 0, 24.4157]] ========================================= Step Time Energy fmax BFGS: 0 13:54:33 -98.832263 0.6168 BFGS: 1 13:54:33 -98.885705 0.6107 BFGS: 2 13:54:33 -99.082782 0.5694 BFGS: 3 13:54:33 -99.155738 0.5200 BFGS: 4 13:54:33 -99.175156 0.4931 BFGS: 5 13:54:33 -99.214987 0.4462 BFGS: 6 13:54:33 -99.253597 0.4060 BFGS: 7 13:54:33 -99.290454 0.3694 BFGS: 8 13:54:33 -99.324007 0.3346 BFGS: 9 13:54:33 -99.354507 0.3005 BFGS: 10 13:54:33 -99.383133 0.2666 BFGS: 11 13:54:33 -99.410828 0.2593 BFGS: 12 13:54:33 -99.437918 0.2952 BFGS: 13 13:54:33 -99.464215 0.3086 BFGS: 14 13:54:33 -99.489159 0.2995 BFGS: 15 13:54:33 -99.511864 0.2669 BFGS: 16 13:54:33 -99.531051 0.2070 BFGS: 17 13:54:33 -99.544646 0.1554 BFGS: 18 13:54:33 -99.548776 0.1590 BFGS: 19 13:54:33 -99.551050 0.1533 BFGS: 20 13:54:33 -99.552424 0.1451 BFGS: 21 13:54:33 -99.553268 0.1402 BFGS: 22 13:54:33 -99.554693 0.1339 BFGS: 23 13:54:33 -99.556991 0.1252 BFGS: 24 13:54:33 -99.560930 0.1346 BFGS: 25 13:54:33 -99.565444 0.1391 BFGS: 26 13:54:33 -99.569832 0.1150 BFGS: 27 13:54:33 -99.573544 0.0688 BFGS: 28 13:54:33 -99.575438 0.0122 BFGS: 29 13:54:33 -99.575636 0.0041 BFGS: 30 13:54:33 -99.575676 0.0016 BFGS: 31 13:54:33 -99.575676 0.0005 BFGS: 32 13:54:33 -99.575676 0.0000 BFGS: 33 13:54:33 -99.575676 0.0000 BFGS: 34 13:54:33 -99.575676 0.0000 BFGS: 35 13:54:33 -99.575676 0.0000 BFGS: 36 13:54:33 -99.575676 0.0000 BFGS: 37 13:54:33 -99.575676 0.0000 BFGS: 38 13:54:33 -99.575676 0.0000 Minimization converged after 38 steps. Maximum force component: 1.6885654725596938e-09 eV/Angstrom Maximum stress component: 3.375230409550956e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[2.84816642e-33 0.00000000e+00 2.51186601e-01] [5.00000000e-01 5.00000000e-01 7.51186601e-01] [0.00000000e+00 5.00000000e-01 5.01186601e-01] [5.00000000e-01 0.00000000e+00 1.18660137e-03] [5.00000000e-01 9.55485718e-33 4.98813399e-01] [2.46326182e-33 5.00000000e-01 9.98813399e-01] [5.00000000e-01 5.00000000e-01 2.48813399e-01] [0.00000000e+00 0.00000000e+00 7.48813399e-01] [0.00000000e+00 1.27398096e-32 4.16411390e-01] [5.00000000e-01 5.00000000e-01 9.16411390e-01] [2.83231977e-33 5.00000000e-01 6.66411390e-01] [5.00000000e-01 1.59247620e-33 1.66411390e-01] [5.00000000e-01 1.59247620e-32 3.33588610e-01] [6.10328264e-34 5.00000000e-01 8.33588610e-01] [5.00000000e-01 5.00000000e-01 8.35886096e-02] [0.00000000e+00 0.00000000e+00 5.83588610e-01] [3.63236598e-33 0.00000000e+00 7.90408920e-02] [5.00000000e-01 5.00000000e-01 5.79040892e-01] [0.00000000e+00 5.00000000e-01 3.29040892e-01] [5.00000000e-01 0.00000000e+00 8.29040892e-01] [5.00000000e-01 0.00000000e+00 6.70959108e-01] [8.76347938e-34 5.00000000e-01 1.70959108e-01] [5.00000000e-01 5.00000000e-01 4.20959108e-01] [0.00000000e+00 0.00000000e+00 9.20959108e-01]] cellpar = Cell([[3.8700583635507213, -3.8757235042155515e-37, -1.0488765561084036e-38], [-5.243723330818421e-37, 3.8700583635507213, -3.109159030439965e-17], [-3.295564882794966e-36, -1.9506803353328516e-16, 24.436925751772886]]) forces = [[ 5.96276903e-33 -1.38817476e-27 1.73902012e-10] [ 2.98138452e-33 -1.38820457e-27 1.73902012e-10] [ 1.19255381e-32 -1.38817476e-27 1.73902012e-10] [ 1.19255381e-32 -1.38817774e-27 1.73902012e-10] [ 5.96276903e-33 1.38813898e-27 -1.73902012e-10] [ 1.49069226e-32 1.38811364e-27 -1.73902012e-10] [ 2.34524330e-47 1.38817178e-27 -1.73902012e-10] [ 1.63976148e-32 1.38818072e-27 -1.73902012e-10] [-7.67706513e-32 1.28380707e-27 -1.60824201e-10] [-5.14288829e-32 1.28376309e-27 -1.60824201e-10] [ 2.38510761e-32 1.28381676e-27 -1.60824201e-10] [ 3.87579987e-32 1.28370943e-27 -1.60824201e-10] [ 2.98138452e-33 -1.28379291e-27 1.60824201e-10] [-1.19255381e-32 -1.28373030e-27 1.60824201e-10] [-1.19255381e-32 -1.28368856e-27 1.60824201e-10] [ 4.47207677e-33 -1.28379738e-27 1.60824201e-10] [-6.85718439e-32 -1.34789928e-26 1.68856547e-09] [-4.47207677e-32 -1.34790166e-26 1.68856547e-09] [-1.49069226e-32 -1.34789391e-26 1.68856547e-09] [-1.19255381e-32 -1.34790226e-26 1.68856547e-09] [-4.17393832e-32 1.34790226e-26 -1.68856547e-09] [-3.57766142e-32 1.34789570e-26 -1.68856547e-09] [-5.96276903e-33 1.34788914e-26 -1.68856547e-09] [ 1.49069226e-33 1.34790644e-26 -1.68856547e-09]] stress = [ 9.48777807e-12 9.48777807e-12 3.37523041e-11 -1.99142650e-26 2.60667191e-34 -1.53796777e-49] energy per atom = -4.148986519083632 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0