element(s):
['Nb', 'Ni']
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:
['3.6143', '2.0595689']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Nb', 'Ni', 'Ni']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.   0.   0.5 ]
 [0.   0.5  0.25]]
spacegroup =  139
cell =  [[3.6143, 0, 0], [0, 3.6143, 0], [0, 0, 7.4439]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:54:02     -141.872331        50.517644
BFGS:    1 16:54:02     -148.173075        42.585777
BFGS:    2 16:54:02     -153.330191        35.588219
BFGS:    3 16:54:02     -157.552002        29.368543
BFGS:    4 16:54:02     -160.986073        23.804959
BFGS:    5 16:54:02     -163.698959        18.843196
BFGS:    6 16:54:03     -165.793788        14.461564
BFGS:    7 16:54:03     -167.338769        10.540408
BFGS:    8 16:54:03     -168.405274         7.074134
BFGS:    9 16:54:03     -169.056869         3.988720
BFGS:   10 16:54:03     -169.353720         1.281162
BFGS:   11 16:54:03     -169.389090         0.205336
BFGS:   12 16:54:04     -169.390428         0.239647
BFGS:   13 16:54:04     -169.391934         0.172108
BFGS:   14 16:54:04     -169.392435         0.060660
BFGS:   15 16:54:04     -169.392507         0.010656
BFGS:   16 16:54:04     -169.392510         0.000816
BFGS:   17 16:54:04     -169.392510         0.000062
BFGS:   18 16:54:04     -169.392510         0.000002
BFGS:   19 16:54:04     -169.392510         0.000000
BFGS:   20 16:54:04     -169.392510         0.000000
Minimization converged after 20 steps.
Maximum force component: 1.2381315923180181e-30 eV/Angstrom
Maximum stress component: 3.4589946638751513e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Nb', 'Nb', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.00000000e-01 5.00000000e-01 5.00000000e-01]
 [2.09360289e-70 1.19879618e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [4.08838045e-36 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 5.99398091e-34 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 1.59839491e-33 7.50000000e-01]]
cellpar =  Cell([[3.855727885197857, 1.5846213262103265e-34, -3.588602587155172e-32], [-6.733724366863405e-37, 3.8557278851978563, -1.116890849499514e-17], [-6.192504265736322e-33, -2.341801674962977e-17, 7.726859107266309]])
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]
 [-3.80204124e-31 -9.50510309e-32  1.90481783e-31]
 [-3.80204124e-31 -9.50510309e-32  1.23813159e-30]
 [-3.80204124e-31  9.50510309e-32 -1.90481783e-31]
 [-3.80204124e-31 -9.50510309e-32 -3.80963567e-31]]
stress =  [-3.45899466e-11 -3.45899466e-11 -2.22414935e-11 -2.47423405e-26
  1.65489743e-33  1.84097518e-48]
energy per atom =  -21.174063729378602
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0