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 17:01:45       -0.343347        0.1119
BFGS:    1 17:01:45       -0.343884        0.1118
BFGS:    2 17:01:45       -0.360543        0.1099
BFGS:    3 17:01:45       -0.376748        0.1057
BFGS:    4 17:01:45       -0.392085        0.0982
BFGS:    5 17:01:45       -0.406017        0.0868
BFGS:    6 17:01:45       -0.417851        0.0700
BFGS:    7 17:01:45       -0.426696        0.0466
BFGS:    8 17:01:45       -0.431495        0.0159
BFGS:    9 17:01:45       -0.431948        0.0047
BFGS:   10 17:01:45       -0.431987        0.0003
BFGS:   11 17:01:45       -0.431987        0.0000
BFGS:   12 17:01:45       -0.431987        0.0000
Minimization converged after 12 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 8.564973700841087e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Kr', 'Kr', 'Kr', 'Kr']
basis =  [[0.00000000e+00 0.00000000e+00 0.00000000e+00]
 [5.21922875e-49 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 5.45050821e-34 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]]
cellpar =  Cell([[5.653579060438567, 1.6302364581411167e-32, -1.47446033150028e-32], [-4.322339600211895e-34, 5.653579060438567, 1.671601758918655e-17], [-6.275927468096556e-33, 1.671601758918657e-17, 5.653579060438567]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]
 [0. 0. 0.]]
stress =  [-8.56497370e-11 -8.56497370e-11 -8.56497370e-11 -3.18257608e-27
  2.48694942e-59  1.39725645e-64]
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