[Wien] Comparison between wien2k calculated and experimental

[Karel Vyborny]

All right. I don't think it is a good idea to spam the mailing list with 
this, so let me continue the discussion privately. If anyone else's 
interested, please let me know and I will add him/her to the conversation.

The last thing to mention in an email addressed to the whole mailing list 
could be that the calculation I sent included both inter and intraband 
contributions and the latter were calculated using the plasma frequency 
(obtained from WIEN2k) and DC conductivity which allows the determination 
of the relaxation time. To me, this is the only "simple way" to proceed, 
the obvious shortcoming being the assumption that there's a single 
relaxation time for all bands involved in transport. This assumption is, 
to my belief, utterly unjustified and I'd like to improve on this someday. 
(Possibly, not for Cu but for some more interesting material.)

If anyone has any thoughts on these (relaxation times in metallic 
systems) and is willing to share them, I'd appreciate to know.

Karel




On Mon, 21 Mar 2016, sikander Azam wrote:

> Dear KarelThanks 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 <vybornyk at fzu.cz> 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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