[gpaw-users] Fwd: Ti calculations with lcao

[Ask Hjorth Larsen]

Hi Henrik

On Sun, 11 Jul 2010, Henrik H�¸gh Kristoffersen wrote:

> Hey
>
> Replacing the Ti f-type polarization function with the V p-type
> polarization function makes it possible for me to do lcao calculations
> with Titanium.
> Is that an ok thing to do?
>
> best wishes Henrik

Apparently the standard PAW setup for Ti has valence electrons for the 3s, 
4s, 3p and 3d states.  The V setup only has 4s and 3d.  The basis 
functions won't be transferable as they pertain to quite different 
electronic states.

You could create a simpler PAW setup for Ti with only the s and d valence 
states, which will give you a p-type polarization function.  But maybe it 
is better to keep the current setup and simply use a dz basis set - after 
all, you have plenty of states, so maybe the polarization function isn't 
all that important.

Also, the overlap calculation code evidently does not support f states. 
It is possible that this can be remedied by passing 
--gpaw=fprojectors=True to the script.

Regards
Ask