[gpaw-users] PW91 functional

[Jens Jørgen Mortensen]

On Thu, 2010-04-22 at 08:01 -0500, naromero at alcf.anl.gov wrote:
> JJ,
> 
> I enclose a .tar.gz with the input file and some results. Note that I made the symbolic link in my setups directory
> 
> ln -sf Zr.PBE.gz Zr.PW91.gz

OK, I see.  I would also recommend that you use a real PW91 setup.

JJ

> It is a Zr in hcp, but with no k-points (which doesn't make too much sense, but should be fine for this test).
> 
> I agree that it is all about energy differences. But the absolute value of the total energies should not be varying by this much. Also, a positive total energy is just
> as weird.
> 
> 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
> 
> 
> ----- "Jens Jørgen Mortensen" <jensj at fysik.dtu.dk> wrote:
> 
> > 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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> > >         > gpaw-users at listserv.fysik.dtu.dk
> > >         > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> > >         > 
> > > 
> > > > 
> > > 
> > > > -- 
> > > > ------------------------------------------
> > > > 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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