[gpaw-users] PW91 functional

[naromero at alcf.anl.gov]

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

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
> >         > 
> >         > _______________________________________________
> >         > gpaw-users mailing list
> >         > 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
> > > 
> > > 
> > _______________________________________________
> > gpaw-users mailing list
> > gpaw-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
-------------- next part --------------
A non-text attachment was scrubbed...
Name: hcp_Zr.tar.gz
Type: application/x-compressed-tar
Size: 6379 bytes
Desc: not available
Url : http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20100422/74138f66/hcp_Zr.tar.bin