[gpaw-users] GW

[Michael Walter]

Am 19. April 2010 14:43 schrieb Michael F. Peintinger <mpei at thch.uni-bonn.de
>:

> I would like to test the Hybrid calculations.
>
> Now I would like to generate the setups.
>
> xc_functional.py contains PBE0, B3LYP
>
> I call gpaw-setup -f PBE0 -x
>
> and get
>
> Scalar-relativistic atomic PBE0 calculation for Ni (Nickel, Z=28)
> 600 radial gridpoints.
> Traceback (most recent call last):
>  File "/home/mpei/bin/gpaw-setup", line 143, in <module>
>    use_restart_file=opt.use_restart_file, **p)
>  File "/home/mpei/lib/python/gpaw/atom/generator.py", line 201, in run
>    AllElectron.run(self, use_restart_file)
>  File "/home/mpei/lib/python/gpaw/atom/all_electron.py", line 183, in run
>    self.xcfunc.xc.pass_stuff_1d(self)
> AttributeError: pass_stuff_1d
>

EXX and PBE0 use PBE setups. So you do not have to create EXX setups. They
are not implemented.

Michael


>
>
> What am I doing wrong?
>
>
> On Monday, 19. April 2010 10:31:32 you wrote:
> > The GW calculations for small molecules are indeed performed with GPAW,
> > and in fact the code is in the svn (under ASE/Transport) but the code is
> > not easily applicable at this point.
> >
> > Unfortunately there has not been any developments on hybrid functionals
> > with PBCs lately. I guess it should work, but it might be inefficient and
> > to my knowledge it has not been tested thoroughly (for PBCs).
> >
> > Best regards
> > Kristian
> >
> > > Dear Kristian,
> > >
> > > thank you for your quick reply. I just thought it GPAW supports GW
> > > because of the recently published paper (GW small molecules) and it
> > > might be in the svn version.
> > >
> > > Do you know if there is an improvement for the hybrid calculations for
> > > PBC other than stated in the wiki (for the svn version)?
> > >
> > > Best regards,
> > >
> > > Michael
> > >
> > > On Mon, 2010-04-19 at 09:44 +0200, thygesen at fysik.dtu.dk wrote:
> > >> Dear Michael
> > >>
> > >> GPAW does not support GW calculations (yet). We do have a transport-GW
> > >> code. However, it is still not easy to use and works only for isolated
> > >> systems and for transport setups.
> > >>
> > >> Best regards
> > >> Kristian
> > >>
> > >> > Dear all,
> > >> >
> > >> > how do I perform GW calculations?
> > >> >
> > >> > Does GW also work for periodic boundary conditions?
> > >> >
> > >> > Regards
> > >> >
> > >> > Michael
> > >> >
> > >> > --
> > >> > Dipl. Chem. Michael F. Peintinger
> > >> >
> > >> > Institute of Physical
> > >> > and Theoretical Chemistry
> > >> >
> > >> > Wegelerstr.12
> > >> > D-53115 Bonn
> > >> >
> > >> > Phone: 0228/73-2998
> > >> > E-Mail: mpei at thch.uni-bonn.de
> > >> >
> > >> > _______________________________________________
> > >> > gpaw-users mailing list
> > >> > gpaw-users at listserv.fysik.dtu.dk
> > >> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> > >
> > > --
> > > Dipl. Chem. Michael F. Peintinger
> > >
> > > Institute of Physical
> > > and Theoretical Chemistry
> > >
> > > Wegelerstr.12
> > > D-53115 Bonn
> > >
> > > Phone: 0228/73-2998
> > > E-Mail: mpei at thch.uni-bonn.de
>
> --
> Dipl. Chem. Michael F. Peintinger
>
> Institut für Physikalische
> und Theoretische Chemie
>
> Wegelerstr.12
> D-53115 Bonn
>
> Telefon: 0228/73-2998
> E-Mail: mpei at thch.uni-bonn.de
>
> _______________________________________________
> 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
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