Dear Rishi
Indeed, WIEN2K provides numbers with 4 digits however it does not mean that the
value is accurate up to 4 digits.
The accuracy will depend on:
- the convergence criteria you are using.
- the RMT you are using. Indeed the magnetic moment for each atom is estimated
inside the muffin-tin radius you have defined. If you use small RMT you will
have a significant discrepancy.
In addition, you must think about the experimental accuracy. For magnetic
moment, I usually consider 2 digits not more.
Regards
Xavier
Rishi Singh a écrit :
> Dear wien users
>
> I am unable to know that what is accuracy of magnetic moment calculated by
> wien2k package. Is it true that its accuracy is not up to .0001
>
> Please help me regarding this.
>
> I will be highly obliged. Thanks in advance.
>
>
>
> kind regard
>
> Dr R P Singh
>___
Wien mailing list
Wien@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
