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_1958LowCutoff_Kr__MO_995724792024_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 15:01:23       -0.166035         0.111919
BFGS:    1 15:01:23       -0.166555         0.111947
BFGS:    2 15:01:23       -0.182928         0.109958
BFGS:    3 15:01:23       -0.198100         0.096895
BFGS:    4 15:01:23       -0.210115         0.069072
BFGS:    5 15:01:23       -0.215730         0.010563
BFGS:    6 15:01:23       -0.215754         0.004746
BFGS:    7 15:01:23       -0.215758         0.005104
BFGS:    8 15:01:23       -0.215759         0.005144
BFGS:    9 15:01:23       -0.215771         0.004292
BFGS:   10 15:01:23       -0.215777         0.002344
BFGS:   11 15:01:23       -0.215780         0.000476
BFGS:   12 15:01:23       -0.215780         0.000093
BFGS:   13 15:01:23       -0.215780         0.000007
BFGS:   14 15:01:23       -0.215780         0.000000
BFGS:   15 15:01:23       -0.215780         0.000000
Minimization converged after 15 steps.
Maximum force component: 3.354227499338809e-33 eV/Angstrom
Maximum stress component: 9.615755878606783e-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([[3.9972914879641386, -7.038823958892234e-18, 2.3199302163694734e-37], [-1.9986457439820693, 3.4617559749082423, 1.1163215840618112e-38], [-2.992978443727305e-37, 1.545796215067104e-36, 6.531054340360511]])
forces =  [[-2.56616779e-34  4.51876061e-52 -3.35422750e-33]
 [-1.28308390e-33  8.88946599e-34  3.35422750e-33]]
stress =  [-9.61575588e-11 -9.61575588e-11 -9.53542473e-11 -6.24686563e-35
 -9.83626241e-36 -1.55538744e-26]
energy per atom =  -0.10788990024467701
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0