[gpaw-users] GW

[Michael F. Peintinger]

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


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