element(s):
['Xe']
AFLOW prototype label:
A_cF4_225_a
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.8524']
model name:
LJ_Shifted_Bernardes_1958HighCutoff_Xe__MO_796748253903_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['Xe']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[6.8524, 0, 0], [0, 6.8524, 0], [0, 0, 6.8524]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:23:08       -0.521958         0.170763
BFGS:    1 16:23:08       -0.523208         0.170820
BFGS:    2 16:23:08       -0.548856         0.170741
BFGS:    3 16:23:08       -0.574289         0.167803
BFGS:    4 16:23:08       -0.599007         0.161056
BFGS:    5 16:23:08       -0.622385         0.149539
BFGS:    6 16:23:08       -0.643551         0.131463
BFGS:    7 16:23:08       -0.661408         0.105231
BFGS:    8 16:23:08       -0.674559         0.068110
BFGS:    9 16:23:08       -0.681168         0.017370
BFGS:   10 16:23:08       -0.681524         0.003853
BFGS:   11 16:23:08       -0.681541         0.000160
BFGS:   12 16:23:08       -0.681541         0.000001
BFGS:   13 16:23:08       -0.681541         0.000000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 7.94676293264619e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Xe', 'Xe', 'Xe', 'Xe']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[6.138767125851388, 4.7152080736849927e-32, -3.0312005449937118e-33], [3.882539263896305e-32, 6.138767125851388, 4.072635891717271e-17], [4.5843766290371133e-32, 4.072635891717268e-17, 6.138767125851388]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-7.94676293e-12 -7.94676293e-12 -7.94676293e-12  1.50264402e-27
  6.81423183e-36 -1.44363101e-51]
energy per atom =  -0.1703852524606721
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0