[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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