element(s):
['Kr']
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:
['6.233']
model name:
LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['Kr']
representative atom coordinates =  [[0 0 0]]
spacegroup =  225
cell =  [[6.233, 0, 0], [0, 6.233, 0], [0, 0, 6.233]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 15:22:08       -0.343347         0.111851
BFGS:    1 15:22:08       -0.343884         0.111824
BFGS:    2 15:22:08       -0.360543         0.109947
BFGS:    3 15:22:08       -0.376748         0.105663
BFGS:    4 15:22:08       -0.392085         0.098241
BFGS:    5 15:22:08       -0.406017         0.086758
BFGS:    6 15:22:08       -0.417851         0.070044
BFGS:    7 15:22:08       -0.426696         0.046619
BFGS:    8 15:22:08       -0.431495         0.015874
BFGS:    9 15:22:08       -0.431948         0.004709
BFGS:   10 15:22:08       -0.431987         0.000276
BFGS:   11 15:22:08       -0.431987         0.000004
BFGS:   12 15:22:08       -0.431987         0.000000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.564973681304125e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Kr', 'Kr', 'Kr', 'Kr']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [2.90461426e-48 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[5.653579060438567, 4.407764140768418e-32, 1.0895089546195184e-32], [4.990017199414186e-32, 5.653579060438567, 3.0566951788186674e-17], [-4.36102234568787e-32, 3.056695178818671e-17, 5.653579060438567]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.56497368e-11 -8.56497368e-11 -8.56497368e-11  1.39260927e-27
 -1.75743934e-36 -8.66742402e-53]
energy per atom =  -0.10799671681197708
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0