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 16:08:19 -98.832263 0.616811 BFGS: 1 16:08:20 -98.885705 0.610681 BFGS: 2 16:08:20 -99.082782 0.569425 BFGS: 3 16:08:20 -99.155738 0.520006 BFGS: 4 16:08:20 -99.175156 0.493113 BFGS: 5 16:08:20 -99.214987 0.446234 BFGS: 6 16:08:20 -99.253597 0.406015 BFGS: 7 16:08:20 -99.290454 0.369439 BFGS: 8 16:08:20 -99.324007 0.334614 BFGS: 9 16:08:20 -99.354507 0.300527 BFGS: 10 16:08:20 -99.383133 0.266603 BFGS: 11 16:08:20 -99.410828 0.259254 BFGS: 12 16:08:20 -99.437918 0.295198 BFGS: 13 16:08:20 -99.464215 0.308568 BFGS: 14 16:08:20 -99.489159 0.299474 BFGS: 15 16:08:20 -99.511864 0.266852 BFGS: 16 16:08:20 -99.531051 0.206959 BFGS: 17 16:08:20 -99.544646 0.155448 BFGS: 18 16:08:20 -99.548776 0.158990 BFGS: 19 16:08:20 -99.551050 0.153290 BFGS: 20 16:08:20 -99.552424 0.145112 BFGS: 21 16:08:20 -99.553268 0.140155 BFGS: 22 16:08:20 -99.554693 0.133907 BFGS: 23 16:08:20 -99.556991 0.125212 BFGS: 24 16:08:20 -99.560930 0.134635 BFGS: 25 16:08:20 -99.565444 0.139107 BFGS: 26 16:08:20 -99.569832 0.114956 BFGS: 27 16:08:20 -99.573544 0.068786 BFGS: 28 16:08:20 -99.575438 0.012246 BFGS: 29 16:08:20 -99.575636 0.004077 BFGS: 30 16:08:20 -99.575676 0.001630 BFGS: 31 16:08:20 -99.575676 0.000453 BFGS: 32 16:08:20 -99.575676 0.000042 BFGS: 33 16:08:20 -99.575676 0.000008 BFGS: 34 16:08:20 -99.575676 0.000001 BFGS: 35 16:08:20 -99.575676 0.000000 BFGS: 36 16:08:20 -99.575676 0.000000 BFGS: 37 16:08:20 -99.575676 0.000000 BFGS: 38 16:08:20 -99.575676 0.000000 Minimization converged after 38 steps. Maximum force component: 1.6886020381433209e-09 eV/Angstrom Maximum stress component: 3.3751726537547355e-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 = [[0.00000000e+00 3.18495239e-33 2.51186601e-01] [5.00000000e-01 5.00000000e-01 7.51186601e-01] [5.59856162e-33 5.00000000e-01 5.01186601e-01] [5.00000000e-01 7.64388574e-32 1.18660137e-03] [5.00000000e-01 0.00000000e+00 4.98813399e-01] [0.00000000e+00 5.00000000e-01 9.98813399e-01] [5.00000000e-01 5.00000000e-01 2.48813399e-01] [0.00000000e+00 3.18495239e-32 7.48813399e-01] [7.18858822e-33 6.36990478e-33 4.16411390e-01] [5.00000000e-01 5.00000000e-01 9.16411390e-01] [0.00000000e+00 5.00000000e-01 6.66411390e-01] [5.00000000e-01 9.55485718e-33 1.66411390e-01] [5.00000000e-01 0.00000000e+00 3.33588610e-01] [2.91409993e-34 5.00000000e-01 8.33588610e-01] [5.00000000e-01 5.00000000e-01 8.35886096e-02] [1.07781589e-35 6.36990478e-33 5.83588610e-01] [0.00000000e+00 2.70720953e-32 7.90408920e-02] [5.00000000e-01 5.00000000e-01 5.79040892e-01] [9.06309527e-33 5.00000000e-01 3.29040892e-01] [5.00000000e-01 2.54796191e-32 8.29040892e-01] [5.00000000e-01 2.54796191e-32 6.70959108e-01] [1.23648038e-33 5.00000000e-01 1.70959108e-01] [5.00000000e-01 5.00000000e-01 4.20959108e-01] [0.00000000e+00 3.18495239e-32 9.20959108e-01]] cellpar = Cell([[3.8700583635507195, 2.091780257762969e-36, -2.2723507090562018e-39], [-1.656721310825447e-36, 3.8700583635507204, 3.6650146204081984e-17], [-1.316896887746443e-37, 2.2703372001519557e-16, 24.436925751772872]]) forces = [[-2.08696916e-32 1.61509037e-27 1.73882404e-10] [ 5.96276903e-32 1.61561510e-27 1.73882404e-10] [ 2.38510761e-32 1.61556740e-27 1.73882404e-10] [ 2.38510761e-32 1.61544814e-27 1.73882404e-10] [-2.08696916e-31 -1.61523348e-27 -1.73882404e-10] [-7.15532284e-32 -1.61571050e-27 -1.73882404e-10] [-2.44473530e-31 -1.61549584e-27 -1.73882404e-10] [-4.77021522e-32 -1.61566280e-27 -1.73882404e-10] [ 4.17393832e-32 -1.49428245e-27 -1.60832953e-10] [-4.54661139e-32 -1.49406779e-27 -1.60832953e-10] [-2.98138452e-32 -1.49452096e-27 -1.60832953e-10] [ 3.57766142e-32 -1.49404394e-27 -1.60832953e-10] [ 1.40125072e-31 1.49416319e-27 1.60832953e-10] [ 7.75159974e-32 1.49423475e-27 1.60832953e-10] [ 4.47207677e-32 1.49394853e-27 1.60832953e-10] [ 4.77021522e-32 1.49447326e-27 1.60832953e-10] [ 1.07329843e-31 1.56879365e-26 1.68860204e-09] [ 1.67563127e-31 1.56879365e-26 1.68860204e-09] [-2.08696916e-31 1.56880319e-26 1.68860204e-09] [-1.07329843e-31 1.56881750e-26 1.68860204e-09] [ 4.77021522e-32 -1.56880319e-26 -1.68860204e-09] [-3.57766142e-32 -1.56881750e-26 -1.68860204e-09] [-1.78883071e-31 -1.56878411e-26 -1.68860204e-09] [-1.90808609e-31 -1.56881273e-26 -1.68860204e-09]] stress = [ 9.48719035e-12 9.48719035e-12 3.37517265e-11 -1.45261153e-26 -1.30333595e-34 4.79585168e-50] energy per atom = -4.148986519083635 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0