Core level shift

[marci]

You can find some test-inputs for the CO molecule among the regtests,
have a look in  tests/QS/regtest-gapw-3/ or tests/QS/regtest-gapw-4/
Otherwise, I have just uploaded here an input file similar to those I
used for hexagonal ice : ice_hh.inp

Hope this helps
Marcella

On Oct 6, 12:05 pm, "carlo antonio pignedoli" <c.pig... at gmail.com>
wrote:
> Mmmh in this case I will have a look on a GAPW one.
>
> Could you please give me one?
>
> Thanks a lot Marcella,
> Ciao
>
> Carlo
>
> On Mon, Oct 6, 2008 at 12:01 PM, Marcella Iannuzzi
>
> <marcella.ia... at psi.ch> wrote:
>
> > Dear Carlo,
>
> > I have many examples of input-files to simulate core level spectroscopy
> > with GAPW and using all-electron calculations.
> > Core level spectroscopy done within the pseudo-potential approximation
> > is not implemented in
> > CP2K.
> > ciao
> > Marcella
>
> > On 6 Oct 2008, at 11:53, c.pignedoli wrote:
>
> >> Dear all,
> >> does anybody have an input example  to compute core level shifts in
> >> GPW?
>
> >> Thanks in advance,
>
> >> Carlo