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_ElliottAkerson_2015_Universal__MO_959249795837_003
==== 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 10:55:42       -0.008728         0.009384
BFGS:    1 10:55:42       -0.008732         0.009389
BFGS:    2 10:55:42       -0.010236         0.011163
BFGS:    3 10:55:43       -0.012050         0.013421
BFGS:    4 10:55:43       -0.014234         0.016258
BFGS:    5 10:55:43       -0.016869         0.019568
BFGS:    6 10:55:43       -0.020044         0.023651
BFGS:    7 10:55:44       -0.023887         0.028705
BFGS:    8 10:55:44       -0.028569         0.035318
BFGS:    9 10:55:44       -0.034311         0.043217
BFGS:   10 10:55:45       -0.041348         0.053281
BFGS:   11 10:55:45       -0.050045         0.065832
BFGS:   12 10:55:45       -0.060781         0.081287
BFGS:   13 10:55:46       -0.074100         0.101566
BFGS:   14 10:55:46       -0.090641         0.125330
BFGS:   15 10:55:46       -0.111020         0.153701
BFGS:   16 10:55:47       -0.135909         0.186201
BFGS:   17 10:55:47       -0.165847         0.220192
BFGS:   18 10:55:48       -0.200678         0.248761
BFGS:   19 10:55:48       -0.238384         0.264872
BFGS:   20 10:55:49       -0.272543         0.229518
BFGS:   21 10:55:50       -0.286344         0.100365
BFGS:   22 10:55:51       -0.286869         0.105405
BFGS:   23 10:55:51       -0.287125         0.089136
BFGS:   24 10:55:52       -0.287586         0.053560
BFGS:   25 10:55:53       -0.288068         0.050431
BFGS:   26 10:55:53       -0.288464         0.026139
BFGS:   27 10:55:54       -0.288571         0.005286
BFGS:   28 10:55:55       -0.288576         0.000450
BFGS:   29 10:55:56       -0.288576         0.000027
BFGS:   30 10:55:56       -0.288576         0.000001
BFGS:   31 10:55:57       -0.288576         0.000000
BFGS:   32 10:55:58       -0.288576         0.000000
Minimization converged after 32 steps.
Maximum force component: 3.476460661531123e-33 eV/Angstrom
Maximum stress component: 5.459634362834507e-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([[2.2563519714609948, 4.671589415086982e-16, -1.3472704347410662e-36], [-1.1281759857304972, 1.954058127164321, -1.0018158502096233e-36], [-6.807474029086247e-38, -1.4259765374762388e-35, 3.6846808413337127]])
forces =  [[ 3.47646066e-33 -2.00713550e-33 -3.54838042e-70]
 [ 3.47646066e-33 -2.00713550e-33 -3.54838042e-70]]
stress =  [ 3.20442456e-11  3.20442456e-11  5.45963436e-11 -6.32328716e-46
 -2.45028610e-46 -1.72604438e-26]
energy per atom =  -0.1442882079111589
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0