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 09:15:58     -116.493958        9.0401
BFGS:    1 09:15:58     -117.631706        7.8549
BFGS:    2 09:15:58     -118.561803        6.5655
BFGS:    3 09:15:58     -119.277926        5.1052
BFGS:    4 09:15:58     -119.775584        3.5232
BFGS:    5 09:15:58     -120.063865        1.8617
BFGS:    6 09:15:58     -120.167386        1.0081
BFGS:    7 09:15:58     -120.182803        1.0078
BFGS:    8 09:15:58     -120.216318        0.5529
BFGS:    9 09:15:58     -120.223655        0.0994
BFGS:   10 09:15:58     -120.223874        0.0171
BFGS:   11 09:15:58     -120.223882        0.0008
BFGS:   12 09:15:58     -120.223883        0.0000
BFGS:   13 09:15:58     -120.223883        0.0000
BFGS:   14 09:15:59     -120.223883        0.0000
Minimization converged after 14 steps.
Maximum force component: 3.5025601213846546e-30 eV/Angstrom
Maximum stress component: 3.8637524813396404e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Fe', 'Fe', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni', 'Ni']
basis =  [[0.   0.   0.  ]
 [0.5  0.5  0.5 ]
 [0.   0.   0.5 ]
 [0.5  0.5  0.  ]
 [0.   0.5  0.25]
 [0.5  0.   0.25]
 [0.   0.5  0.75]
 [0.5  0.   0.75]]
cellpar =  Cell([[3.4653163374723897, -1.7129453762600496e-35, 3.241342912873612e-33], [-3.7499549363699157e-35, 3.4653163374723905, 1.1129925842335364e-17], [-7.400808903562902e-33, 2.0201941169124636e-17, 6.930766735935559]])
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 -3.41706573e-31 -2.05027910e-30]
 [-7.31624972e-64  1.70853286e-31  6.83426365e-31]
 [-3.64888051e-63  9.96032600e-48  3.41713183e-30]
 [ 3.41706573e-31 -3.41706573e-31  3.50256012e-30]]
stress =  [3.86375248e-12 3.86375248e-12 2.72870820e-12 1.51476839e-27
 4.10569117e-33 2.27916933e-48]
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