Re: [Wien] Comparison between wien2k calculated and experimental

[sikander Azam]

Dear Karel
Thanks sir for the comment, yes sir sure mostly I am working on the optic
sides, it will be great if share your comments on this. But i will also
want to know about the electronic structure, if possible.
Regards
SIkander

On Mon, Mar 21, 2016 at 2:26 AM, Karel Vyborny  wrote:

> Dear Sikander,
> it is not clear in what respect you are trying to compare WIEN2k to
> experiments.  Let me add to what Stefaan sent you another quantity:
> optical absorption. Attached is an example of the calculated imaginary part
> of epsilon to be compared with experimental data shown in Fig. 1 of PRB 11,
> 1315. The agreement is, to my taste, satisfactory but there are some clear
> differences too. If you are interested in this, I'd be happy to comment.
>
> Sincerely,
>
> Karel
>
>
> --- x ---
> dr. Karel Vyborny
> Fyzikalni ustav AV CR, v.v.i.
> Cukrovarnicka 10
> Praha 6, CZ-16253
> tel: +420220318459
>
>
> On Mon, 21 Mar 2016, sikander Azam wrote:
>
> Dear allI 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,.
>> Regards
>> SIkander
>>
>>
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>
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Re: [Wien] Comparison between wien2k calculated and experimental

[Karel Vyborny]

Dear Sikander,
it is not clear in what respect you are trying to compare WIEN2k to
experiments.  Let me add to what Stefaan sent you another quantity: 
optical absorption. Attached is an example of the calculated imaginary 
part of epsilon to be compared with experimental data shown in Fig. 1 of 
PRB 11, 1315. The agreement is, to my taste, satisfactory but there are 
some clear differences too. If you are interested in this, I'd be happy to 
comment.


Sincerely,

Karel


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Mon, 21 Mar 2016, sikander Azam wrote:


Dear allI 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,.
Regards
SIkander  



01-IMeps.pdf
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Re: [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.cotten...@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.cotten...@ugent.be
>
> my conference talks on Youtube: http://goo.gl/P2b1Hs
> for China: http://i.youku.com/cottenierlectures
> ___
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Comparison between wien2k calculated and experimental

[Stefaan Cottenier]

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.cotten...@ugent.be

my conference talks on Youtube: http://goo.gl/P2b1Hs
for China: http://i.youku.com/cottenierlectures
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[Wien] Comparison between wien2k calculated and experimental

[sikander Azam]

Dear all
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,.
Regards
SIkander
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