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 14:02:11       -0.182198         0.120637
BFGS:    1 14:02:11       -0.182810         0.120720
BFGS:    2 14:02:11       -0.200535         0.119713
BFGS:    3 14:02:11       -0.217272         0.108556
BFGS:    4 14:02:11       -0.230974         0.080191
BFGS:    5 14:02:11       -0.238250         0.023338
BFGS:    6 14:02:11       -0.238451         0.011324
BFGS:    7 14:02:11       -0.238498         0.007527
BFGS:    8 14:02:11       -0.238499         0.007107
BFGS:    9 14:02:11       -0.238508         0.004664
BFGS:   10 14:02:11       -0.238519         0.004707
BFGS:   11 14:02:11       -0.238532         0.003056
BFGS:   12 14:02:11       -0.238537         0.001054
BFGS:   13 14:02:11       -0.238538         0.000265
BFGS:   14 14:02:11       -0.238538         0.000024
BFGS:   15 14:02:11       -0.238538         0.000001
BFGS:   16 14:02:11       -0.238538         0.000000
BFGS:   17 14:02:11       -0.238538         0.000000
Minimization converged after 17 steps.
Maximum force component: 2.044609973524958e-33 eV/Angstrom
Maximum stress component: 1.8637473726359692e-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([[3.9810832284234814, 1.2591056242072711e-17, 1.374549209129828e-38], [-1.9905416142117407, 3.447719210394901, 6.965110820141283e-38], [-1.931004691529749e-36, -5.884891234084149e-36, 6.500107966212376]])
forces =  [[ 1.53345748e-33 -8.85342089e-34  1.66916701e-33]
 [-2.04460997e-33  1.77068418e-33 -1.66916701e-33]]
stress =  [6.60106298e-12 6.60106298e-12 1.86374737e-11 7.44800775e-35
 9.92332911e-36 8.97416320e-29]
energy per atom =  -0.11926908978980766
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0