element(s):
['Kr']
AFLOW prototype label:
A_hP2_194_c
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:
['4.4346', '1.6462139']
model name:
LJ_Shifted_Bernardes_1958HighCutoff_Kr__MO_923895531627_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['Kr']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[4.4346, 0, 0], [-2.2173, 3.8404762556225, 0], [0, 0, 7.3003]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:58:54       -0.182198        0.1206
BFGS:    1 14:58:54       -0.182810        0.1207
BFGS:    2 14:58:54       -0.200535        0.1197
BFGS:    3 14:58:54       -0.217272        0.1086
BFGS:    4 14:58:54       -0.230974        0.0802
BFGS:    5 14:58:54       -0.238250        0.0233
BFGS:    6 14:58:54       -0.238451        0.0113
BFGS:    7 14:58:54       -0.238498        0.0075
BFGS:    8 14:58:54       -0.238499        0.0071
BFGS:    9 14:58:54       -0.238508        0.0047
BFGS:   10 14:58:54       -0.238519        0.0047
BFGS:   11 14:58:54       -0.238532        0.0031
BFGS:   12 14:58:54       -0.238537        0.0011
BFGS:   13 14:58:54       -0.238538        0.0003
BFGS:   14 14:58:54       -0.238538        0.0000
BFGS:   15 14:58:54       -0.238538        0.0000
BFGS:   16 14:58:54       -0.238538        0.0000
BFGS:   17 14:58:54       -0.238538        0.0000
Minimization converged after 17 steps.
Maximum force component: 4.426710444759106e-34 eV/Angstrom
Maximum stress component: 1.8637477770627196e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Kr', 'Kr']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[3.981083228423482, 1.6036370219787413e-17, -2.5653599942080887e-38], [-1.990541614211741, 3.4477192103949026, -1.599610951385818e-38], [4.237475718328383e-37, 2.9866283107228446e-36, 6.500107966212376]])
forces =  [[-2.55576247e-34  4.42671044e-34 -2.05382575e-72]
 [ 2.55576247e-34 -4.42671044e-34  2.05382575e-72]]
stress =  [ 6.60108104e-12  6.60108104e-12  1.86374778e-11 -3.72400387e-35
 -4.96166455e-36  3.81518443e-29]
energy per atom =  -0.11926908978980767
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0