[Wien] Need help

[Rocquefelte]

You have a very nice explanation in the USERGUIDE at the LAPW1 section.
RKMAX is the product between the smallest RMT in your case.struct file 
and KMAX (plane wave basis set).
If you have a standard structure (without hydrogen atoms or small atoms) 
RKMAX = 7 is fine in general.
If you have hydrogen atoms, i.e. small RMT ... thus RKMAX must be 
reduced to values of about 3-4 ...
Look at the userguide you will have all these explanations and more.

Regards

Xavier



Le 10/12/2013 9:54 AM, kalsoom Khan a écrit :
> Dear All
> please help me that what the parameter RMTKMAX mean? And why this 
> parameter RMTKMAX is equall to 7?
> with regards
> Kalsoom khan
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20131012/5714253e/attachment.htm>