[gpaw-users] XAS with GPAW

[Troels Kofoed Jacobsen]

> .... 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?

Yes, if you save with calc.write(..., mode='all'). See
https://wiki.fysik.dtu.dk/gpaw/tutorials/plotting/plot_wave_functions.html
for info.

/Troels



> 
> I appreciate your help very much!
> 
> Best regards,
> 
> Gregor Kladnik