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

[Jess Wellendorff Pedersen]

Does this imply that the GPAW setup generator will now use whatever 
special settings were applied to generate these new setups, 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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-- 
Jess Wellendorff Pedersen

ph.d student
Center for Atomic-scale Materials Design (CAMD)
Department of Physics
Technical University of Denmark (DTU)