element(s):
['Hg', 'Se']
AFLOW prototype label:
AB_cF8_216_a_c
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['6.2599']
model name:
SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_003
==== Building ASE atoms object with: ====
representative atom symbols =  ['Hg', 'Se']
representative atom coordinates =  [[0.   0.   0.  ]
 [0.25 0.25 0.25]]
spacegroup =  216
cell =  [[6.2599, 0, 0], [0, 6.2599, 0], [0, 0, 6.2599]]
=========================================
      Step     Time          Energy         fmax
BFGS:    0 14:15:43      -13.647781        0.7362
BFGS:    1 14:15:43      -13.670516        0.7049
BFGS:    2 14:15:43      -13.764858        0.5519
BFGS:    3 14:15:43      -13.835738        0.3920
BFGS:    4 14:15:43      -13.882117        0.2252
BFGS:    5 14:15:43      -13.902927        0.0511
BFGS:    6 14:15:43      -13.904022        0.0014
BFGS:    7 14:15:43      -13.904022        0.0000
BFGS:    8 14:15:43      -13.904022        0.0000
Minimization converged after 8 steps.
Maximum force component: 1.3100009399324255e-30 eV/Angstrom
Maximum stress component: 4.7276724300261844e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Hg', 'Hg', 'Hg', 'Hg', 'Se', 'Se', 'Se', 'Se']
basis =  [[2.56375073e-34 0.00000000e+00 2.56790659e-34]
 [0.00000000e+00 5.00000000e-01 5.00000000e-01]
 [5.00000000e-01 0.00000000e+00 5.00000000e-01]
 [5.00000000e-01 5.00000000e-01 0.00000000e+00]
 [2.50000000e-01 2.50000000e-01 2.50000000e-01]
 [7.50000000e-01 7.50000000e-01 2.50000000e-01]
 [7.50000000e-01 2.50000000e-01 7.50000000e-01]
 [2.50000000e-01 7.50000000e-01 7.50000000e-01]]
cellpar =  Cell([[6.084001578791417, -1.382207575133934e-33, 2.522474190841176e-33], [7.157480283941546e-34, 6.084001578791417, 4.292598207324402e-17], [-1.8041944594311542e-32, 4.2925982073244053e-17, 6.084001578791417]])
forces =  [[ 2.49970364e-32  2.49970364e-32  6.24925911e-33]
 [-7.41280455e-65  1.76367860e-49  2.49970364e-32]
 [ 2.49970364e-32  6.24925911e-33  4.40919649e-50]
 [ 6.24925911e-33  8.81839299e-50  1.24985182e-32]
 [ 1.24985182e-31  1.17486071e-30  3.17540478e-31]
 [ 2.78092030e-31 -1.31000094e-30  1.42561223e-31]
 [ 2.32784902e-31  1.09986960e-30 -2.74967401e-31]
 [ 3.24961473e-31 -1.10924349e-30  4.49946656e-31]]
stress =  [ 4.72767243e-11  4.72767243e-11  4.72767243e-11 -9.69615878e-27
 -6.07304933e-59 -6.35473562e-61]
energy per atom =  -1.7380028036607846
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0