element(s):
['Xe']
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:
['4.7871', '1.7078398']
model name:
LJ_Shifted_Bernardes_1958HighCutoff_Xe__MO_796748253903_004
==== Building ASE atoms object with: ====
representative atom symbols =  ['Xe']
representative atom coordinates =  [[0.33333333 0.66666667 0.25      ]]
spacegroup =  194
cell =  [[4.7871, 0, 0], [-2.39355, 4.1457502104565, 0], [0, 0, 8.1756]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 16:02:21       -0.257710         0.177652
BFGS:    1 16:02:21       -0.258941         0.178047
BFGS:    2 16:02:21       -0.283138         0.182289
BFGS:    3 16:02:21       -0.306165         0.175678
BFGS:    4 16:02:21       -0.325589         0.150747
BFGS:    5 16:02:21       -0.337541         0.095097
BFGS:    6 16:02:21       -0.338641         0.060880
BFGS:    7 16:02:22       -0.339107         0.057064
BFGS:    8 16:02:22       -0.339183         0.055035
BFGS:    9 16:02:22       -0.340631         0.019676
BFGS:   10 16:02:22       -0.340777         0.007629
BFGS:   11 16:02:22       -0.340804         0.000345
BFGS:   12 16:02:22       -0.340804         0.000007
BFGS:   13 16:02:22       -0.340804         0.000000
BFGS:   14 16:02:22       -0.340804         0.000000
Minimization converged after 14 steps.
Maximum force component: 1.4480800742609812e-33 eV/Angstrom
Maximum stress component: 1.0761035782628179e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Xe', 'Xe']
basis =  [[0.33333333 0.66666667 0.25      ]
 [0.66666666 0.33333334 0.75      ]]
cellpar =  Cell([[4.341016780590702, -9.931614046390982e-18, 3.5702488550554087e-37], [-2.170508390295351, 3.7594308102460863, 8.019798245824332e-37], [1.0057150652003015e-36, -8.31093822787404e-36, 7.087788973018611]])
forces =  [[-8.36049421e-34  4.82693358e-34  5.71301361e-71]
 [-2.78683140e-34  1.44808007e-33  3.54751720e-70]]
stress =  [ 2.71005683e-11  2.71005683e-11  1.07610358e-10 -8.20364548e-46
 -2.98164135e-46 -6.03112544e-27]
energy per atom =  -0.17040181837927146
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0