[gpaw-users] PW91, PW1PW

[Ask Hjorth Larsen]

Dear Michael Peintinger

On Thu, 8 Apr 2010, Michael F. Peintinger wrote:

> Dear all,
>
> I'm quite new to the GPAW program and testing it to see how it can be 
> used in our group.
>
> In the manual is written that the functionals from libxc can be used in 
> GPAW.
>
> Is it possible to use PW91? Is there a way to create the setups?

This command should do it:

   gpaw-setup --xcfunctional PW91 O

See the full documentation on

   https://wiki.fysik.dtu.dk/gpaw/setups/generation_of_setups.html

and

   gpaw-setup --help


> I was able to create basis sets for PW91, so I guess it can be used in 
> LCAO calculations?

Yes, LCAO basis generation actually involves the same calculation as a 
setup generation, and the effect of the --xcfunctional keyword should be 
exactly the same.

> Can meta-GGA functionals be used?
>
> Can one define Hybrid functionals? I would like to use PW1PW which is 
> PW91 with 20% HF exchange.
>
> Is there a way to calculate NMR shifts?

(I don't know the answers to these questions, maybe someone else can say)

Regards
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