[Wien] Cell Choice Conversion?

[Xavier.Rocquefelte at cnrs-imn.fr]

There is a beautifull software that is able to do the job: ENDEAVOUR.
I give you below the web site of this program.

http://www.crystalimpact.com/endeavour/Default.htm

This program is not free, but a demo version is available, that allows you to 
find the symetry of a given system. In all the cases that I have tested the 
cell choice proposed by endeavour is available in the wien code. With such 
demo version you cannot save the file in endeavour format, but you can save it 
in cif format. This give you the possibility to use the cif2struct convertor 
available in the wien package. Then you only have to specify good RMT in the 
resulting wien structure file. 

With my Best Regards

Xavier Rocquefelte





Quoting Michael Frotscher <frotscher at chemie.uni-hamburg.de>:

> -----BEGIN PGP SIGNED MESSAGE-----
> Hash: SHA1
> 
> Hello, WIEN-ML
> 
> As it is known, WIEN and other DFT programs benefit from structures that are
> 
> set up with the inversion center (if one exists) at the origin. This is 
> normally referred to as "cell choice 2".
> 
> As most structures found in the databases use the cell choice 1, one has to 
> convert the structures.
> 
> Does anyone know of a software that conveniently (and reliably, of course) 
> does that? I found that "powdercell" has a function for that, but this 
> function only works with certain spacegroups - for other spacegroups the 
> generated structures are just wrong.
> 
> Sincerely,
> - -- 
> Michael Frotscher
> Institute of Inorganic and Applied Chemistry
> University of Hamburg, Germany 
> -----BEGIN PGP SIGNATURE-----
> Version: GnuPG v1.2.4 (GNU/Linux)
> 
> iD8DBQFAZFZU/f+kgY+d9bQRAl+nAKChKp+W/qr9eMHY/4Ais3+QcHuwEQCg4bDk
> FxZ3AFQZiZhd3mGFMSWX5kM=
> =m6Qi
> -----END PGP SIGNATURE-----
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>