[gpaw-users] XAS with GPAW

[Gregor Kladnik]

Hello Mathias,

First of all thank you for your fast reply! Indeed I have seen the
tutorial, but I was hopping for a more detailed description of the
scripts (e.g. what input parameters does XAS take?)...
Oh, yes, of course, thanks for the hint about calculating spectra for
each atom separately.
And a final question: I would like to plot the calculated LUMOs, so that
I could assign them to (almost) each calculated transition core -> LUMO
+n. If I understand the tutorial right, the "ground" state calculation
with a core-hole (why only half core-hole?) also outputs the data for
the wavefunctions (the gpw file), which can then be used to plot the
orbitals?

I appreciate your help very much!

Best regards,

Gregor Kladnik

> 
> 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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> > 
> 
>