element(s): ['Fe', 'Ti'] AFLOW prototype label: A2B_oC24_63_acg_f Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'z3', 'x4', 'y4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0729', '1.7268821', '1.6082911', '0.83414724', '0.33486069', '0.060698188', '0.75214904', '0.58621228'] model name: MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Fe', 'Fe', 'Ti'] representative atom coordinates = [[0. 0. 0. ] [0. 0.83414724 0.25 ] [0.25214904 0.08621228 0.25 ] [0. 0.33486069 0.06069819]] spacegroup = 63 cell = [[5.0729, 0, 0], [0, 8.7603, 0], [0, 0, 8.1587]] ========================================= Step Time Energy fmax BFGS: 0 16:45:52 -95.308015 2.0986 BFGS: 1 16:45:52 -95.520337 2.0717 BFGS: 2 16:45:52 -95.847325 2.0227 BFGS: 3 16:45:52 -96.150473 1.9701 BFGS: 4 16:45:52 -96.435352 1.9149 BFGS: 5 16:45:52 -96.705753 1.8576 BFGS: 6 16:45:52 -96.964301 1.7987 BFGS: 7 16:45:52 -97.212814 1.7399 BFGS: 8 16:45:52 -97.452531 1.6921 BFGS: 9 16:45:52 -97.684260 1.6412 BFGS: 10 16:45:52 -97.908481 1.5873 BFGS: 11 16:45:52 -98.125420 1.5306 BFGS: 12 16:45:52 -98.335103 1.4712 BFGS: 13 16:45:52 -98.537398 1.4089 BFGS: 14 16:45:52 -98.732048 1.3439 BFGS: 15 16:45:52 -98.918697 1.2763 BFGS: 16 16:45:52 -99.096914 1.2059 BFGS: 17 16:45:52 -99.266210 1.1328 BFGS: 18 16:45:52 -99.426052 1.0570 BFGS: 19 16:45:52 -99.575878 0.9784 BFGS: 20 16:45:52 -99.715105 0.8971 BFGS: 21 16:45:52 -99.843134 0.8130 BFGS: 22 16:45:53 -99.959359 0.7261 BFGS: 23 16:45:53 -100.063166 0.6363 BFGS: 24 16:45:53 -100.153934 0.5437 BFGS: 25 16:45:53 -100.231040 0.4481 BFGS: 26 16:45:53 -100.293847 0.3494 BFGS: 27 16:45:53 -100.341710 0.2477 BFGS: 28 16:45:53 -100.373956 0.1440 BFGS: 29 16:45:53 -100.389869 0.0603 BFGS: 30 16:45:53 -100.391586 0.0272 BFGS: 31 16:45:53 -100.391720 0.0227 BFGS: 32 16:45:53 -100.392048 0.0116 BFGS: 33 16:45:53 -100.392063 0.0121 BFGS: 34 16:45:53 -100.392154 0.0122 BFGS: 35 16:45:53 -100.392178 0.0102 BFGS: 36 16:45:53 -100.392198 0.0077 BFGS: 37 16:45:54 -100.392213 0.0064 BFGS: 38 16:45:54 -100.392227 0.0063 BFGS: 39 16:45:55 -100.392235 0.0071 BFGS: 40 16:45:55 -100.392241 0.0079 BFGS: 41 16:45:56 -100.392249 0.0083 BFGS: 42 16:45:56 -100.392262 0.0078 BFGS: 43 16:45:56 -100.392277 0.0055 BFGS: 44 16:45:57 -100.392288 0.0049 BFGS: 45 16:45:57 -100.392294 0.0040 BFGS: 46 16:45:58 -100.392299 0.0026 BFGS: 47 16:45:58 -100.392302 0.0015 BFGS: 48 16:45:58 -100.392303 0.0006 BFGS: 49 16:45:58 -100.392303 0.0002 BFGS: 50 16:46:00 -100.392303 0.0001 BFGS: 51 16:46:00 -100.392303 0.0001 BFGS: 52 16:46:00 -100.392303 0.0001 BFGS: 53 16:46:00 -100.392303 0.0001 BFGS: 54 16:46:01 -100.392303 0.0001 BFGS: 55 16:46:02 -100.392303 0.0001 BFGS: 56 16:46:03 -100.392303 0.0001 BFGS: 57 16:46:04 -100.392303 0.0001 BFGS: 58 16:46:05 -100.392303 0.0001 BFGS: 59 16:46:06 -100.392303 0.0000 BFGS: 60 16:46:07 -100.392303 0.0000 BFGS: 61 16:46:07 -100.392303 0.0000 BFGS: 62 16:46:08 -100.392303 0.0000 BFGS: 63 16:46:09 -100.392303 0.0000 Minimization converged after 63 steps. Maximum force component: 2.079111872249629e-09 eV/Angstrom Maximum stress component: 6.983970311101692e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.08205173e-36 8.28668258e-01 2.50000000e-01] [2.36894254e-36 1.71331742e-01 7.50000000e-01] [5.00000000e-01 3.28668258e-01 2.50000000e-01] [5.00000000e-01 6.71331742e-01 7.50000000e-01] [2.56997613e-01 8.56658709e-02 2.50000000e-01] [7.43002387e-01 9.14334129e-01 7.50000000e-01] [7.43002387e-01 8.56658709e-02 2.50000000e-01] [2.56997613e-01 9.14334129e-01 7.50000000e-01] [7.56997613e-01 5.85665871e-01 2.50000000e-01] [2.43002387e-01 4.14334129e-01 7.50000000e-01] [2.43002387e-01 5.85665871e-01 2.50000000e-01] [7.56997613e-01 4.14334129e-01 7.50000000e-01] [0.00000000e+00 3.33333333e-01 6.23622311e-02] [0.00000000e+00 6.66666667e-01 5.62362231e-01] [0.00000000e+00 3.33333333e-01 4.37637769e-01] [8.24613879e-37 6.66666667e-01 9.37637769e-01] [5.00000000e-01 8.33333333e-01 6.23622311e-02] [5.00000000e-01 1.66666667e-01 5.62362231e-01] [5.00000000e-01 8.33333333e-01 4.37637769e-01] [5.00000000e-01 1.66666667e-01 9.37637769e-01]] cellpar = Cell([[4.763056365287882, 7.225692463606829e-37, 0.0], [1.55961216977389e-36, 8.24985562428311, 0.0], [0.0, 0.0, 7.686580290035447]]) 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] [-5.64991337e-48 -2.98862567e-11 -4.73722085e-32] [ 5.64991337e-48 2.98862567e-11 4.73722085e-32] [-5.64991337e-48 -2.98862567e-11 -2.36861042e-32] [ 5.64991337e-48 2.98862567e-11 2.36861042e-32] [-5.84098048e-11 -2.61635343e-10 -4.73722085e-32] [ 5.84098048e-11 2.61635343e-10 4.73722085e-32] [ 5.84098048e-11 -2.61635343e-10 4.73722085e-32] [-5.84098048e-11 2.61635343e-10 0.00000000e+00] [-5.84098048e-11 -2.61635343e-10 -3.55291564e-32] [ 5.84098048e-11 2.61635343e-10 3.55291564e-32] [ 5.84098048e-11 -2.61635343e-10 2.36861042e-32] [-5.84098048e-11 2.61635343e-10 2.36861042e-32] [ 2.76104573e-46 1.46050595e-09 2.07911187e-09] [-2.76104573e-46 -1.46050595e-09 2.07911187e-09] [ 2.76104573e-46 1.46050595e-09 -2.07911187e-09] [-2.76104573e-46 -1.46050595e-09 -2.07911187e-09] [ 2.76104573e-46 1.46050595e-09 2.07911187e-09] [ 7.33865030e-33 -1.46050595e-09 2.07911187e-09] [ 2.76104573e-46 1.46050595e-09 -2.07911187e-09] [-2.76104573e-46 -1.46050595e-09 -2.07911187e-09]] stress = [2.68059533e-11 6.98397031e-11 4.02572237e-11 0.00000000e+00 0.00000000e+00 3.13681128e-34] energy per atom = -4.183012642215421 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oC24_63_acg_f, while relaxed is A2B_hP12_194_ah_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.