[gpaw-users] XAS calculations

[maxradin at umich.edu]

Hi,

I have a few questions about XAS calculations in GPAW.

1) I followed the example
(https://wiki.fysik.dtu.dk/gpaw/tutorials/xas/xas.html) for using the
Haydock recursion method and was able to reproduce the diamond spectra
shown in the tutorial. However, I noticed that there are some features in
the calculated spectra around 280-285 eV, well below the experimentally
observed edge. Are these supposed to be there? If so, is there a way to
know from first principles that they should be discarded?

2) Is there a generally accepted way to decide whether a full core hole or
half core hole calculation is more accurate for a particular system?

3) How can one control the polarization of the XAS calculation in GPAW?
Could I do
this simply by rotating the supercell?

Best regards,

Max Radin