[gpaw-users] XAS with GPAW

[Mathias Ljungberg]

Hello Gregor,

Have you seen this tutorial on the GPAW web page? There is also some  
info about how to create setups

https://wiki.fysik.dtu.dk/gpaw/tutorials/xas/xas.html#xas-examples

For a system with several atoms of the same kind you need to do  
separate calculations for each atom and then sum the spectra. Set the  
core hole on atom 0  with

setups={0:'hch1s'}

as a parameter in GPAW. Note that if you sum spectra together it's  
useful to calculate the absolute energy scale with Delta Kohn-Sham.

Just ask if you have any more questions

Best Regards,
Mathias Ljungberg


On Apr 11, 2010, at 8:14 PM, Gregor Kladnik wrote:

> Hi!
>
> I am a fresh user of GPAW, mainly interested in XAS calculation. I  
> would
> like to know if there is any further information or examples of how to
> use GPAW for XAS (apart from the one example).
>
> Especially I would like to know how to proceed in case of a larger
> molecule with many atoms (lets say C) - here you have many different
> initial states, so how is this handled in GPAW? Should I not worry and
> just use the setup with a core-hole for all the C atoms? By the way,  
> is
> there also additional info/manual about setups - mainly with core- 
> holes?
>
> Thank You for any help!
>
> Kind regards,
>
> Gregor Kladnik, PhD Student
> Dep. of Physics, Univ. of Ljubljana, Slovenia and
> IOM-TASC INFM, Elettra Synchrotron, Trieste, Italy
>
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> gpaw-users at listserv.fysik.dtu.dk
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