[gpaw-users] B3LYP setup geration fails

[baldissin]

Dear all 
I am a bit confused.
I am doing some single point calculation on zeolites with Al
substitution.

can you tell me, please, if the following steps are ok?
1 generating setup files containing exx information in the working
directory.
        gpaw-setup --exact-exchange -f PBE Al Si O
2 running gpaw with the following lines at the begining to use the setup
files: 
        #!/usr/bin/python
        from gpaw import setup_paths
        setup_paths.insert(0, '.')
        .....

is it ok?
should I install in some way the B3LYP functional?

regards
Gael



On Mon, 2011-10-31 at 11:28 +0100, Jens Jørgen Mortensen wrote:
> On 28-10-2011 23:28, Gael Baldissin wrote: 
> > Dear all
> > I did not manage to generate the B3LYP setups.
> > any help?
> > thank you in advance 
> > 
> 
> PBE0 and B3LYP calculations in GPAW are done with PBE PAW-setups, so
> you don't need B3LYP setups.
> 
> Jens Jørgen
> 
> > Gael
> > 
> > 
> > 
> > 
> > 
> > gael at u1:~/Zeolite$ gpaw-setup    --xcfunctional=B3LYP  Si O Al
> > 
> > Scalar-relativistic atomic B3LYP calculation for Si (Silicon, Z=14)
> > 450 radial gridpoints.
> > Traceback (most recent call last):
> >   File "/usr/bin/gpaw-setup", line 7, in <module>
> >     main()
> >   File "/usr/lib/python2.6/dist-packages/gpaw/atom/gpaw_setup.py",
> > line 150, in main
> >     **p)
> >   File "/usr/lib/python2.6/dist-packages/gpaw/atom/generator.py",
> > line 214, in run
> >     AllElectron.run(self, use_restart_file)
> >   File "/usr/lib/python2.6/dist-packages/gpaw/atom/all_electron.py",
> > line 183, in run
> >     self.xcfunc.xc.pass_stuff_1d(self)
> > AttributeError: pass_stuff_1d
> > 
>