element(s):
['Nb', 'Ni']
AFLOW prototype label:
A3B_tI8_139_ad_b
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:
['3.9697', '2.1501373']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Nb', 'Nb', 'Ni']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.   0.5  0.25]
 [0.   0.   0.5 ]]
spacegroup =  139
cell =  [[3.9697, 0, 0], [0, 3.9697, 0], [0, 0, 8.5354]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:29:15     -152.164114       154.120605
BFGS:    1 15:29:15     -170.238047       135.460393
BFGS:    2 15:29:15     -185.556133       119.059657
BFGS:    3 15:29:15     -198.991929       104.126939
BFGS:    4 15:29:15     -210.721771        90.546857
BFGS:    5 15:29:15     -220.720687        78.395197
BFGS:    6 15:29:15     -229.282966        67.436043
BFGS:    7 15:29:15     -236.548257        57.591810
BFGS:    8 15:29:15     -242.651845        48.753602
BFGS:    9 15:29:15     -247.730505        40.777286
BFGS:   10 15:29:15     -251.897823        33.609155
BFGS:   11 15:29:15     -255.255119        27.177594
BFGS:   12 15:29:15     -257.904588        21.543152
BFGS:   13 15:29:15     -259.920770        16.411219
BFGS:   14 15:29:15     -261.394084        11.824878
BFGS:   15 15:29:15     -262.393320         7.765811
BFGS:   16 15:29:15     -262.986661         4.153763
BFGS:   17 15:29:15     -263.235330         1.011269
BFGS:   18 15:29:15     -263.255669         0.347502
BFGS:   19 15:29:15     -263.257392         0.283324
BFGS:   20 15:29:15     -263.258493         0.084740
BFGS:   21 15:29:15     -263.258576         0.015047
BFGS:   22 15:29:15     -263.258580         0.001076
BFGS:   23 15:29:15     -263.258580         0.000065
BFGS:   24 15:29:15     -263.258580         0.000002
BFGS:   25 15:29:15     -263.258580         0.000000
BFGS:   26 15:29:15     -263.258580         0.000000
Minimization converged after 26 steps.
Maximum force component: 1.6110299983526354e-29 eV/Angstrom
Maximum stress component: 1.8372275248441754e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Nb', 'Ni', 'Ni']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [0.00000000e+00 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 2.84257115e-34 2.50000000e-01]
 [6.95567695e-34 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 6.55977958e-34 7.50000000e-01]
 [0.00000000e+00 7.65307617e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 1.03588762e-34]]
cellpar =  Cell([[4.403951203543417, 1.0226365138004613e-34, 1.5491564320436962e-31], [1.991906191656623e-34, 4.403951203543416, 6.172569018193179e-19], [-1.711630834736456e-32, 1.1936105735435087e-18, 8.831235219015792]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 4.34263117e-31 -8.68526233e-31  1.74165405e-30]
 [ 5.15687451e-31  8.68526233e-31  8.70827026e-30]
 [-1.01780418e-32  8.68526233e-31 -2.72133446e-30]
 [ 3.52838782e-31 -4.34263117e-31 -1.61103000e-29]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-1.83722752e-11 -1.83722752e-11 -1.37755252e-11  1.07381429e-26
 -2.53540006e-33  1.97636709e-48]
energy per atom =  -32.907322451605886
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0