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_1958HighCutoff_Kr__MO_923895531627_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 17:01:45       -0.377046        0.1188
BFGS:    1 17:01:45       -0.377650        0.1188
BFGS:    2 17:01:45       -0.395398        0.1175
BFGS:    3 17:01:45       -0.412793        0.1140
BFGS:    4 17:01:45       -0.429437        0.1074
BFGS:    5 17:01:45       -0.444813        0.0968
BFGS:    6 17:01:45       -0.458234        0.0811
BFGS:    7 17:01:45       -0.468829        0.0589
BFGS:    8 17:01:45       -0.475478        0.0282
BFGS:    9 17:01:45       -0.476880        0.0095
BFGS:   10 17:01:45       -0.477027        0.0010
BFGS:   11 17:01:45       -0.477028        0.0000
BFGS:   12 17:01:45       -0.477028        0.0000
BFGS:   13 17:01:45       -0.477028        0.0000
Minimization converged after 13 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.8820643449899783e-13 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Kr', 'Kr', 'Kr', 'Kr']
basis =  [[0.  0.  0. ]
 [0.  0.5 0.5]
 [0.5 0.  0.5]
 [0.5 0.5 0. ]]
cellpar =  Cell([[5.629773872343609, 1.5201899802960647e-32, -4.696877302101501e-34], [2.19500549899502e-33, 5.629773872343609, -3.326417845983686e-17], [-1.2516433546673035e-34, -3.3264178459836834e-17, 5.62977387234361]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [1.88206434e-13 1.88206434e-13 1.88206434e-13 3.25240466e-30
 2.53190462e-37 1.63385243e-54]
energy per atom =  -0.1192571171278896
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0