[Wien] struct <-> struct_sgroup

John Rundgren jru at kth.se
Sun Dec 14 17:17:49 CET 2014


Dear Prof. Blaha,

My GaAs110.struct has the set of atoms,
   As: X=0.03890680 Y=0.00000000 Z=0.00000000
   Ga: X=0.81013380 Y=0.50000000 Z=0.04399220
   Ga: X=0.25000000 Y=0.00000000 Z=0.13835920
   As: X=0.50000000 Y=0.50000000 Z=0.14028120
   Ga: X=0.75000000 Y=0.50000000 Z=0.26737257
   As: X=0.00000000 Y=0.00000000 Z=0.26737257
   Ga: X=0.25000000 Y=0.00000000 Z=0.39542496
   As: X=0.50000000 Y=0.50000000 Z=0.39542496
   Ga: X=0.75000000 Y=0.50000000 Z=0.52347735
   As: X=0.00000000 Y=0.00000000 Z=0.52347735
   Ga: X=0.25000000 Y=0.00000000 Z=0.65152974
   As: X=0.50000000 Y=0.50000000 Z=0.65152974

GaAs110.struct_sgroup generates the following set,
  0.65152974   0.53890680  0.50000000
  As
  0.51124854   0.00000000  0.00000000
  As
  0.38415717   0.50000000  0.50000000
  As
  0.25610478   0.00000000  0.00000000
  As
  0.12805239   0.50000000  0.50000000
  As
  0.00000000   0.00000000  0.00000000
  As
  0.25610478   0.75000000  0.50000000
  Ga
  0.60753754   0.31013380  0.00000000
  Ga
  0.12805239   0.25000000  0.00000000
  Ga
  0.38415717   0.25000000  0.00000000
  Ga
  0.00000000   0.75000000  0.50000000
  Ga
  0.51317054   0.75000000  0.50000000
  Ga

How can I get the permutation of atoms
   struct <-> struct_sgroup?

I need this permutation many times (and correctly) in LEED applications. 
Does it exist in some output, or is it conveniently available in the code?

Manual search is an awkward alternative.
Regards,
John Rundgren, KTH



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