[gpaw-users] XAS with GPAW

[Gregor Kladnik]

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