The ABINIT Users Mailing List ( CLOSED )

[Marc Torrent <marc.torrent@cea.fr>]

Now, as you have suppressed the f- partial waves, you should:
- put lmax=2
- put the l used to compute the pseudopotential back to l=lmax+1=3

In principle (except for particular computations... high pressures, 
excited states, and so on) you should not need 3 partial waves for d 
electrons. I suggest that you suppress  the third d- partial wave and, 
consequently that you move the d- reference enrgy to get good log. 
derivatives again (for ex., try E=1 or 2 Ry)

Marc Torrent


Pio Bättig a écrit :
> Dear Professor Torrent,
>
> thank you very much for your help.
> I just assumed that all the logarithmic derivatives should be fitted as
> good as possible, thats why I chose to include f-PWs.
>
> Now I removed the partial waves for the f-electrons, but the d-electrons
> still give me problems. The problem seems to be, that there are two
> states, the 5d-electrons at about -2..-1 Ry and the unoccupied 6-d
> electrons at about +4 Ryd, which makes the choice of the partial waves
> quite difficult. I tried different possibilities to include each of the 
> states, only one...
> The fit of the logarithmic derivative of the wavefunction always works 
> well, but the d-wavefunctions are orders of magnitude smaller than the
> projector which is too big (50..100)
>
> What would be the best way to deal with the shallow core-states (5d in
> this case) when generating PAW? Which state should be enclosed by the
> partial waves, the occupied or the unoccupied?
>
> Best regards,
>
> Pio Baettig
>
> Marc Torrent wrote:
> > Is there a reason why you absolutely want to include f- partial waves 
> > in your PAW dataset while you do not have any f- valence electrons ?
> > This is not a typical way to proceed when generating atomic data... 
> > except if you have particular thermodynamical conditions...
> >
> > Marc Torrent