element(s):
['Fe', 'Nb']
AFLOW prototype label:
AB3_tI8_139_a_bd
Parameter names:
['a', 'c/a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['3.966', '2.3002269']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Nb', 'Nb']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.   0.   0.5 ]
 [0.   0.5  0.25]]
spacegroup =  139
cell =  [[3.966, 0, 0], [0, 3.966, 0], [0, 0, 9.1227]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:50:07     -168.380465       129.487693
BFGS:    1 15:50:07     -181.302022       113.899148
BFGS:    2 15:50:07     -192.176505       100.323199
BFGS:    3 15:50:07     -201.772805        87.920426
BFGS:    4 15:50:07     -210.088593        76.759014
BFGS:    5 15:50:07     -217.279800        66.696723
BFGS:    6 15:50:07     -223.463746        57.633439
BFGS:    7 15:50:07     -228.753008        49.550539
BFGS:    8 15:50:07     -233.240105        42.220548
BFGS:    9 15:50:07     -237.018876        35.627887
BFGS:   10 15:50:07     -240.165328        29.714087
BFGS:   11 15:50:07     -242.755754        24.484877
BFGS:   12 15:50:07     -244.854211        19.816463
BFGS:   13 15:50:07     -246.519558        15.583803
BFGS:   14 15:50:07     -247.800477        11.817100
BFGS:   15 15:50:07     -248.744673         8.478750
BFGS:   16 15:50:08     -249.395514         5.536644
BFGS:   17 15:50:08     -249.792501         2.966476
BFGS:   18 15:50:08     -249.972019         0.760468
BFGS:   19 15:50:08     -249.991572         0.219655
BFGS:   20 15:50:08     -249.992254         0.117670
BFGS:   21 15:50:08     -249.992392         0.027071
BFGS:   22 15:50:08     -249.992403         0.003782
BFGS:   23 15:50:08     -249.992403         0.000185
BFGS:   24 15:50:08     -249.992403         0.000017
BFGS:   25 15:50:08     -249.992403         0.000000
BFGS:   26 15:50:08     -249.992403         0.000000
Minimization converged after 26 steps.
Maximum force component: 1.9256853516814774e-29 eV/Angstrom
Maximum stress component: 1.537293011701854e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [3.08521085e-49 1.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 2.60357164e-34]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 0.00000000e+00 2.50000000e-01]
 [5.97392130e-34 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 1.00000000e+00 7.50000000e-01]]
cellpar =  Cell([[4.424184478573224, -1.8169851281299847e-35, -8.789568918811494e-32], [-6.253830079442412e-35, 4.424184478573224, 1.1268215935561595e-17], [-1.7273791058989116e-32, 5.193568943310332e-16, 8.876713425126304]])
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]
 [-3.74732007e-62  1.12667596e-45  1.92568535e-29]
 [-4.36258272e-31  1.02425087e-45  1.75062305e-29]
 [ 1.40524503e-62 -4.22503486e-46 -7.22132007e-30]
 [ 1.09064568e-31 -1.28031359e-47 -2.18827881e-31]]
stress =  [-1.53729301e-10 -1.53729301e-10 -6.73359921e-11 -2.13901557e-26
  1.25543729e-32  5.58419131e-48]
energy per atom =  -31.24905038270427
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0