[Wien] struct <-> struct_sgroup

[Peter Blaha]

I'm not sure what exactly you need ? Are you seeking the
transformation matrix ?

Definitely, the info you sent is not enough.

Please send the original struct file to my private email.

Regards

Am 14.12.2014 um 17:17 schrieb John Rundgren:
> 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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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------