The ABINIT Users Mailing List ( CLOSED )

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

Hi,

When you have a materials with electrons up to l=lmax, it's recommended 
to generate the pseudopotential with l=lmax+1.
So, you should put "4 0." on the corresponding line in input file.
After that, suppress your third partial wave for s and increase the 
value of the remaining reference energy...
It should correct your problem.


Concerning "hard projectors", you can plot the wfni files and look at 
the magnitude of wave functions and projectors; they should have values 
around 1...5...10...  ut not 100 or 500...


Marc Torrent



Pio Baettig a écrit :
> Dear Abinit-users,
>
> I am having some difficulty generating a Bi-PAW for use with abinit with 
> atompaw.
> I manage to get good fits for the logaritmic derivatives for the p-, d- 
> and f-orbitals, but so far the s-orbitals eluded me.
> The all-electron calculation shows a discontinuity for the s-orbitals at 
> about 0 Ry
> plot 'logderiv.0' using 1:2,'logderiv.0' using 1:3
> which can be fit if two additional partial waves are included
> y
> -1
> y
> 1
> ...
> 2.6
> 2.6
>
> but then the magnitudes of the wavefunctions and projectors differ a 
> great deal.
> plot 'wfn1' using 1:2,'wfn1' using 1:3, 'wfn1' using 1:4
>
> Also, sometimes the results look good for 2000 loggrid-points, but if 
> the number of points is reduced (to 700 e.g.) the wavefunction gets 
> compressed.
> Does anyone have an idea on what I might be overlooking?
>
> I also have a more general question:
> In the usersguide-pdf for atompaw it is mentioned that "too close 
> reference energies produce 'hard' projector functions"
> I put them about one Ry below and one Ry above the discontinuity, is 
> this in the safe range?
>
> Thank you very much in advance for your help.
>
> Best regards,
>
> Pio Baettig