[gpaw-users] PW91 functional

[Jens Jørgen Mortensen]

On Thu, 2010-04-22 at 07:22 -0500, Nichols A. Romero wrote:
> Michael,
> 
> So you are saying that you would expect 
> PBE total energy = 4 * PW91 total energy

Could you show us exactly what you are doing?

JJ

> This was for a two-atom cell.
> 
> That seems quite large... even for a total energy. You don't even see
> that kind of 
> a difference between PBE and LDA.
> 
> Nichols A. Romero, Ph.D.
> Argonne Leadership Computing Facility
> Argonne National Laboratory
> Building 240 Room 2-127
> 9700 South Cass Avenue
> Argonne, IL 60490
> (630) 252-3441
> 
> 
> ----- "Michael Walter" <Michael.Walter at fmf.uni-freiburg.de> wrote: 
> > 
> > 
> > 
> > 2010/4/21 Nichols A. Romero <naromero at alcf.anl.gov>
> > 
>         Hi,
>         > 
>         > Someone at Argonne is interested in doing a calculation with
>         PW91 GGA functional
>         > 
>         > I performed a test with xc='PW91' and re-using a PBE setup
>         but the energies seemed crazy. They were 4 times lower in
>         energy than the corresponding LDA/PBE calculation.
>         > Does any one have any idea as to what might be going on?
>         > 
> 
> > Better use also the PW91 setup. While the total energies differ a
> lot, the relative energies are very similar to PBE in my experience.
> > 
> > Michael
> > 
> > 
>         
>         > Nichols A. Romero, Ph.D.
>         > Argonne Leadership Computing Facility
>         > Argonne National Laboratory
>         > Building 240 Room 2-127
>         > 9700 South Cass Avenue
>         > Argonne, IL 60490
>         > (630) 252-3441
>         > 
>         > _______________________________________________
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>         > 
> 
> > 
> 
> > -- 
> > ------------------------------------------
> > Michael Walter  
> > Address: Freiburger Materialforschungszentrum
> >         Stefan-Meier-Straße 21 
> >         D-79104 Freiburg i. Br.
> >         Germany
> > Tel.: +49 761 203 4758 and +49 761 203 7695
> > Fax: +49 761 203 4701
> > email: Michael.Walter at fmf.uni-freiburg.de
> > www: http://omnibus.uni-freiburg.de/~mw767
> > 
> > 
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