[gpaw-users] Cerium RPBE setup

[Jens Jørgen Mortensen]

On 11/05/2017 03:06 AM, Chithra Asokan via gpaw-users wrote:
> Hello,
> We are trying to generate  a cerium set up file for RPBE.
> According to previous discussion threads, this basic code should be a 
> starting point:
>
> from gpaw import GPAW
> from gpaw.atom.generator2 import main as g
> g=g(['-f', 'RPBE', '-ws', 'Ce'])
>
> However, running this  generates the attached error file.
>
> Is there a more recent way to generate the Cerium set up file?

With version 1.3 of GPAW, you can do it like this:

     $ gpaw dataset Ce -f RPBE -s -w

Please test it carefully before using it for real work.

Jens Jørgen

> Chithra
>
>
>
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