[Wien] question regarding magetic moment
Xavier Rocquefelte
xavier.rocquefelte at univ-rennes1.fr
Sun Jul 19 20:04:46 CEST 2015
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 <rishisingh79 at gmail.com> 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
>
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