[gpaw-users] New PAW setups for Rb, Ti, Ba, La, Sr, K, Sc, Ca, Zr and Cs

[Jens Jørgen Mortensen]

On Fri, 2011-04-15 at 15:44 +0200, Jess Wellendorff Pedersen wrote:
> Does this imply that the GPAW setup generator will now use whatever 
> special settings were applied to generate these new setups,

No special settings were used.  The setups in the tar-file should
equivalent to what you get with a

  gpaw-setup -f PBE Ti

or similar for other xc's or elements.

Jens Jørgen

>  when a setup 
> for one of the above mentioned elements is created manually?
> /Jess
> 
> Jens Jørgen Mortensen wrote:
> > There is a new tar-file with PAW setups here: 
> >
> > https://wiki.fysik.dtu.dk/gpaw/setups/setups.html
> >
> > For elements with semi-core states, the old setups contained pseudo
> > partial waves that were not correctly normalized.  This has now been
> > fixed, so the initial guess for the electron density should be better
> > now.
> >
> > Also, the tar-file now contains PAW setups for the GLLBSC functional.
> >
> > Jens Jørgen
> >
> >
> >
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> > gpaw-users at listserv.fysik.dtu.dk
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> >   
>