[gpaw-users] PW91 functional

[Michael Walter]

2010/4/22 Nichols A. Romero <naromero at alcf.anl.gov>

> Michael,
>
> So you are saying that you would expect
> PBE total energy = 4 * PW91 total energy
>

I do not care about total energies, but I remember that there where huge
differences between PBE, PW91, TPSS and M06L, when I calculated the energies
using PBE orbitals. E.g. TPSS is often positive, where the others are
negative, but this depends on the elements in the molecules I've calculated.
The relative energies where always reasonable, however.

Michael


> 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<http://omnibus.uni-freiburg.de/%7Emw767>
> >
> >
>



-- 
------------------------------------------
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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