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_1958MedCutoff_Kr__MO_984281096460_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       -0.178202         0.118630
BFGS:    1 14:02:11       -0.178794         0.118700
BFGS:    2 14:02:11       -0.196201         0.117320
BFGS:    3 14:02:11       -0.212583         0.106400
BFGS:    4 14:02:11       -0.225919         0.077806
BFGS:    5 14:02:11       -0.232782         0.020330
BFGS:    6 14:02:11       -0.232922         0.009613
BFGS:    7 14:02:11       -0.232952         0.007121
BFGS:    8 14:02:11       -0.232953         0.006853
BFGS:    9 14:02:11       -0.232972         0.004234
BFGS:   10 14:02:11       -0.232983         0.003124
BFGS:   11 14:02:11       -0.232989         0.000910
BFGS:   12 14:02:11       -0.232990         0.000234
BFGS:   13 14:02:11       -0.232990         0.000019
BFGS:   14 14:02:11       -0.232990         0.000001
BFGS:   15 14:02:11       -0.232990         0.000000
BFGS:   16 14:02:11       -0.232990         0.000000
Minimization converged after 16 steps.
Maximum force component: 7.674018340692273e-34 eV/Angstrom
Maximum stress component: 1.0845746141044051e-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([[3.9845781322715146, 1.7561442274252554e-17, 4.271701831779981e-38], [-1.9922890661357573, 3.4507458859110844, 1.1694974042183321e-37], [1.276907633882349e-37, 3.642985237603627e-37, 6.50691864189949]])
forces =  [[-7.67401834e-34  4.43059655e-34  9.53113482e-72]
 [ 7.67401834e-34 -4.43059655e-34 -9.53113482e-72]]
stress =  [ 5.21302067e-12  5.21302067e-12  1.08457461e-11 -1.43925676e-48
 -4.65456702e-49  4.02952252e-28]
energy per atom =  -0.11649507300168568
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0