[Wien] Regarding extension in XAS energy window

[Eamon McDermott]

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
>
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