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_001
==== 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 15:17:12      -95.308015         2.098630
BFGS:    1 15:17:12      -95.520337         2.071660
BFGS:    2 15:17:13      -95.847325         2.022724
BFGS:    3 15:17:13      -96.150473         1.970123
BFGS:    4 15:17:13      -96.435352         1.914856
BFGS:    5 15:17:13      -96.705753         1.857578
BFGS:    6 15:17:14      -96.964301         1.798717
BFGS:    7 15:17:14      -97.212814         1.739922
BFGS:    8 15:17:14      -97.452531         1.692082
BFGS:    9 15:17:14      -97.684260         1.641183
BFGS:   10 15:17:14      -97.908481         1.587341
BFGS:   11 15:17:15      -98.125420         1.530643
BFGS:   12 15:17:15      -98.335103         1.471150
BFGS:   13 15:17:15      -98.537398         1.408904
BFGS:   14 15:17:15      -98.732048         1.343933
BFGS:   15 15:17:16      -98.918697         1.276251
BFGS:   16 15:17:16      -99.096914         1.205864
BFGS:   17 15:17:16      -99.266210         1.132770
BFGS:   18 15:17:16      -99.426052         1.056957
BFGS:   19 15:17:17      -99.575878         0.978411
BFGS:   20 15:17:17      -99.715105         0.897107
BFGS:   21 15:17:17      -99.843134         0.813019
BFGS:   22 15:17:17      -99.959359         0.726111
BFGS:   23 15:17:18     -100.063166         0.636346
BFGS:   24 15:17:18     -100.153934         0.543677
BFGS:   25 15:17:18     -100.231040         0.448053
BFGS:   26 15:17:18     -100.293847         0.349416
BFGS:   27 15:17:19     -100.341710         0.247697
BFGS:   28 15:17:19     -100.373956         0.144009
BFGS:   29 15:17:19     -100.389869         0.060281
BFGS:   30 15:17:19     -100.391586         0.027216
BFGS:   31 15:17:20     -100.391720         0.022676
BFGS:   32 15:17:20     -100.392048         0.011593
BFGS:   33 15:17:20     -100.392063         0.012060
BFGS:   34 15:17:20     -100.392154         0.012170
BFGS:   35 15:17:20     -100.392178         0.010175
BFGS:   36 15:17:21     -100.392198         0.007667
BFGS:   37 15:17:21     -100.392213         0.006413
BFGS:   38 15:17:21     -100.392227         0.006269
BFGS:   39 15:17:21     -100.392235         0.007111
BFGS:   40 15:17:22     -100.392241         0.007907
BFGS:   41 15:17:22     -100.392249         0.008348
BFGS:   42 15:17:22     -100.392262         0.007793
BFGS:   43 15:17:22     -100.392277         0.005518
BFGS:   44 15:17:23     -100.392288         0.004898
BFGS:   45 15:17:23     -100.392294         0.003975
BFGS:   46 15:17:23     -100.392299         0.002563
BFGS:   47 15:17:23     -100.392302         0.001489
BFGS:   48 15:17:24     -100.392303         0.000642
BFGS:   49 15:17:24     -100.392303         0.000211
BFGS:   50 15:17:24     -100.392303         0.000130
BFGS:   51 15:17:24     -100.392303         0.000089
BFGS:   52 15:17:24     -100.392303         0.000085
BFGS:   53 15:17:25     -100.392303         0.000076
BFGS:   54 15:17:25     -100.392303         0.000079
BFGS:   55 15:17:25     -100.392303         0.000080
BFGS:   56 15:17:25     -100.392303         0.000077
BFGS:   57 15:17:26     -100.392303         0.000064
BFGS:   58 15:17:26     -100.392303         0.000059
BFGS:   59 15:17:26     -100.392303         0.000029
BFGS:   60 15:17:26     -100.392303         0.000005
BFGS:   61 15:17:27     -100.392303         0.000001
BFGS:   62 15:17:27     -100.392303         0.000000
BFGS:   63 15:17:27     -100.392303         0.000000
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.