[gpaw-users] B3LYP setup geration fails

[Jens Jørgen Mortensen]

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

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