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 15:50:21       -0.178202         0.118630
BFGS:    1 15:50:21       -0.178794         0.118700
BFGS:    2 15:50:21       -0.196201         0.117320
BFGS:    3 15:50:21       -0.212583         0.106400
BFGS:    4 15:50:21       -0.225919         0.077806
BFGS:    5 15:50:21       -0.232782         0.020330
BFGS:    6 15:50:21       -0.232922         0.009613
BFGS:    7 15:50:21       -0.232952         0.007121
BFGS:    8 15:50:21       -0.232953         0.006853
BFGS:    9 15:50:21       -0.232972         0.004234
BFGS:   10 15:50:21       -0.232983         0.003124
BFGS:   11 15:50:21       -0.232989         0.000910
BFGS:   12 15:50:21       -0.232990         0.000234
BFGS:   13 15:50:21       -0.232990         0.000019
BFGS:   14 15:50:21       -0.232990         0.000001
BFGS:   15 15:50:21       -0.232990         0.000000
BFGS:   16 15:50:21       -0.232990         0.000000
Minimization converged after 16 steps.
Maximum force component: 3.3418318555002e-33 eV/Angstrom
Maximum stress component: 1.0845747071724933e-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([[3.984578132271515, 1.7524311402525137e-17, 2.1028915157429716e-37], [-1.9922890661357575, 3.4507458859110844, 1.378175033679725e-37], [7.588266900693776e-37, -3.906275308705393e-37, 6.50691864189949]])
forces =  [[ 1.27900306e-33  4.43059655e-34 -3.34183186e-33]
 [ 2.30220550e-33 -1.32917897e-33  3.34183186e-33]]
stress =  [ 5.21302171e-12  5.21302171e-12  1.08457471e-11  2.76884931e-36
 -5.10846013e-36 -4.54599648e-28]
energy per atom =  -0.11649507300168567
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0