[Octopus-devel] FHI pseudopotentials

[David Strubbe]

Miguel,

Thanks for the explanation.

David

On Thu, Feb 19, 2009 at 2:36 AM, Miguel Marques <Miguel.Marques at tddft.org>wrote:

>  Dear David,
>
>  The warnings are not really important. The problem comes with unbound
> orbitals, and it is a bit of sloppy programming from the fhi guys (there
> is one point missing, or something like that). In any case, the
> difference with the normalization is small, and as I told you, I checked
> the fhi pseudos against abinit, and I get the same result (even with
> non-linear core corrections, that are another strange thing in this fhi
> program)
>
>  cheers,
>  Miguel
>
> David Strubbe wrote:
> > Hi all,
> >
> > I am trying to calculate MgO, and I am using FHI GGA pseudopotentials
> > that I got from the ABINIT webpage, via this species block:
> >
> > %Species
> > 'O'  | 15.9994 | spec_ps_fhi | 8  | 3 | 2
> > 'Mg' | 24.3050 | spec_ps_fhi | 12 | 3 | 2
> > %
> >
> > But I get warnings about non-normalization.  Do these matter?  (The gap
> > seems to be good, although I need an extremely high cutoff to converge
> > the total energy, of 1000 Ry)  Is there anything I can do about it?
> >
> > Thanks,
> > David
> >
> > Reading pseudopotential from file:
> >       'Mg.fhi'
> >
> > ** Warning:
> > **   Eigenstate for l =  1 is not normalized
> > **   (abs(1 - norm) =     0.020721)
> >
> >
> > ** Warning:
> > **   Eigenstate for l =  3 is not normalized
> > **   (abs(1 - norm) =     0.046143)
> >
> > Info: l =  2 component used as local potential
> > Reading pseudopotential from file:
> >       'O.fhi'
> >
> > ** Warning:
> > **   Eigenstate for l =  3 is not normalized
> > **   (abs(1 - norm) =     0.048272)
> >
> > Info: l =  2 component used as local potential
> >
> >
> > ------------------------------------------------------------------------
> >
> > _______________________________________________
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> > Octopus-devel at tddft.org
> > http://www.tddft.org/mailman/listinfo/octopus-devel
>
>
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