element(s):
['Ni', 'V']
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:
['3.5108', '2.0410733']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Ni', 'Ni', 'V']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.   0.5  0.25]
 [0.   0.   0.5 ]]
spacegroup =  139
cell =  [[3.5108, 0, 0], [0, 3.5108, 0], [0, 0, 7.1658]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:29:14     -123.206048        31.368775
BFGS:    1 15:29:14     -127.164320        25.812213
BFGS:    2 15:29:15     -130.322240        20.909998
BFGS:    3 15:29:15     -132.822908        16.554865
BFGS:    4 15:29:15     -134.745638        12.704160
BFGS:    5 15:29:15     -136.166749         9.311285
BFGS:    6 15:29:15     -137.151147         6.284514
BFGS:    7 15:29:15     -137.759123         3.610108
BFGS:    8 15:29:15     -138.045371         1.265113
BFGS:    9 15:29:15     -138.086106         0.179318
BFGS:   10 15:29:15     -138.087444         0.230245
BFGS:   11 15:29:15     -138.089004         0.200192
BFGS:   12 15:29:15     -138.089846         0.091963
BFGS:   13 15:29:15     -138.090024         0.020061
BFGS:   14 15:29:15     -138.090035         0.002349
BFGS:   15 15:29:15     -138.090035         0.000164
BFGS:   16 15:29:15     -138.090035         0.000009
BFGS:   17 15:29:15     -138.090035         0.000000
BFGS:   18 15:29:15     -138.090035         0.000000
Minimization converged after 18 steps.
Maximum force component: 2.56525852906313e-30 eV/Angstrom
Maximum stress component: 9.140910716966904e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'V', 'V']
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 0.00000000e+00 2.50000000e-01]
 [2.78029757e-34 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 0.00000000e+00 7.50000000e-01]
 [0.00000000e+00 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[3.7036593180583135, -2.0653009690353926e-36, -6.2985420399274e-32], [-5.650012097698229e-37, 3.7036593180583135, 1.100661771592764e-17], [6.206349727968528e-33, 2.244516810036378e-17, 7.407999889757599]])
forces =  [[ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [-1.82604503e-31  9.13022513e-32 -1.82621297e-30]
 [-4.56511257e-32  2.54567999e-68  7.76355246e-64]
 [-1.82604503e-31 -9.13022513e-32  2.56525853e-30]
 [-1.82604503e-31  1.82604503e-31  6.62002201e-31]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]
 [ 0.00000000e+00  0.00000000e+00  0.00000000e+00]]
stress =  [-9.14091072e-11 -9.14091072e-11 -1.09687212e-11  1.48168356e-26
 -3.59400311e-33  3.19240958e-48]
energy per atom =  -17.261254409531066
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0