element(s):
['Fe', '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:
['3.6204', '1.9276323']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Fe', 'Ni', 'Ni']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.   0.   0.5 ]
 [0.   0.5  0.25]]
spacegroup =  139
cell =  [[3.6204, 0, 0], [0, 3.6204, 0], [0, 0, 6.9788]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:54:04     -116.493958         9.040086
BFGS:    1 16:54:05     -117.631706         7.854878
BFGS:    2 16:54:05     -118.561803         6.565541
BFGS:    3 16:54:05     -119.277926         5.105176
BFGS:    4 16:54:05     -119.775584         3.523194
BFGS:    5 16:54:05     -120.063865         1.861677
BFGS:    6 16:54:05     -120.167386         1.008101
BFGS:    7 16:54:05     -120.182803         1.007834
BFGS:    8 16:54:05     -120.216318         0.552879
BFGS:    9 16:54:05     -120.223655         0.099394
BFGS:   10 16:54:06     -120.223874         0.017088
BFGS:   11 16:54:06     -120.223882         0.000844
BFGS:   12 16:54:06     -120.223883         0.000003
BFGS:   13 16:54:06     -120.223883         0.000000
BFGS:   14 16:54:06     -120.223883         0.000000
Minimization converged after 14 steps.
Maximum force component: 1.0037824738114555e-30 eV/Angstrom
Maximum stress component: 3.857761540098092e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', '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]
 [9.16703874e-69 1.33385568e-33 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 4.44609959e-34]
 [1.15559443e-34 5.00000000e-01 2.50000000e-01]
 [5.00000000e-01 6.66927838e-34 2.50000000e-01]
 [0.00000000e+00 5.00000000e-01 7.50000000e-01]
 [5.00000000e-01 1.77847423e-33 7.50000000e-01]]
cellpar =  Cell([[3.4653163374723897, -2.1797259784234775e-35, 1.2932415602593755e-35], [-2.3815686860892442e-35, 3.4653163374723897, -9.323438541489668e-18], [7.565088625237551e-33, -1.6473247362518144e-17, 6.930766735935556]])
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]
 [ 3.41706573e-31 -8.12193802e-49  3.41713183e-31]
 [ 3.41706573e-31 -2.03048450e-48  8.54282956e-31]
 [ 1.70853286e-31 -2.38581929e-48  1.00378247e-30]
 [ 1.70853286e-31 -2.38581929e-48  1.00378247e-30]]
stress =  [3.85776154e-12 3.85776154e-12 2.72089653e-12 2.96045194e-32
 4.10569117e-33 3.52684231e-53]
energy per atom =  -15.027985315337855
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0