[Wien] Comparison between wien2k calculated and experimental

[sikander Azam]

Dear Stefaan
Thanks a lot sir.
Regards
SIkander

On Mon, Mar 21, 2016 at 1:53 AM, Stefaan Cottenier <
stefaan.cottenier at ugent.be> wrote:

>
> I have a query about comparing my calculation using the WIEN2K code with
>> experimental data. We are doing our calculations at absolute temperature
>> and the experimentalist is doing his measurement at room temperature or
>> above. Then how I compare my calculations with the experimental,.
>>
>
> The difference is often ignored, in particular if the accuracy limitations
> of the XC-functional are comparable to the difference between calculation
> and experiment.
>
> An example of a more systematic investigation of the difference between
> DFT (PBE) and experiment for some properties can be found here (
> http://dx.doi.org/10.1080/10408436.2013.772503 -- open access, see in
> particular sec. 2.2 and sec. 3).
>
> Stefaan
>
>
> --
> Stefaan Cottenier
> Center for Molecular Modeling (CMM) &
> Department of Materials Science and Engineering (DMSE)
> Ghent University
> Technologiepark 903
> BE-9052 Zwijnaarde
> Belgium
>
> http://molmod.ugent.be
> http://www.ugent.be/ea/dmse/en
> email: stefaan.cottenier at ugent.be
>
> my conference talks on Youtube: http://goo.gl/P2b1Hs
> for China: http://i.youku.com/cottenierlectures
> _______________________________________________
> 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/20160321/c1b6934c/attachment.html>