[Wien] Regarding extension in XAS energy window

[sikander Azam]

Dear Eamon
Thanks sir for your reply.
Regards
Sikander

On Tue, May 24, 2016 at 2:17 AM, Eamon McDermott <
eamon.mcdermott at tuwien.ac.at> wrote:

> To increase the XSPEC energy window this far above E_F, you must first
> include additional conduction band states, first by increasing EMAX, and
> possibly NBAND on the last line of case.in1, then re-run 'x lapw1' and 'x
> lapw2 -qtl' to regenerating your QTL files. By default, EMAX should be 1.5
> Ry (i.e. 20.4 eV, as you have discovered).
>
> After this you can increase the energy window as you mention in your XSPEC
> workflow. The complete workflow is laid out in w2web (Tasks -> XSPEC)
>
> Depending on your site configuration and the complexity of your structure,
> you may also need to increase your NUME parameter in order to get up to
> 50 eV. See
> https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01264.html for
> more info.
>
> Regards,
> Eamon
>
> On Tue, 24 May 2016 at 09:45 sikander Azam <sikander.physicst at gmail.com>
> wrote:
>
>> Dear Petr Blaha/All
>> I am familiar with the XAS calculation and can plot only up to 20 eV. Now
>> please someone guide me that how to increase the energy window up to 50 eV.
>> Though I do the following changes in
>> case.inxs the energy up to 50 eV,
>> Broadening 0.5
>> Then
>> x initxspec
>> x tetra
>> x tspec
>> x lorentz
>> But with this procedure still i have the energy window up to 20 eV.
>> Note: I also include the core hole effect in my calculation.
>> Thanks in advance.
>> Regards
>> Azam
>>
>
> _______________________________________________
> 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/20160524/93d4f896/attachment.html>
-------------- next part --------------
_______________________________________________
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