[gpaw-users] Na with 9 explicit electrons

[Ondrej Marsalek]

On Tue, May 17, 2011 at 13:33, Marcin Dulak <Marcin.Dulak at fysik.dtu.dk> wrote:
>
> By the way I have a Na setup with 7 electrons (is it enough?).
>

Interesting. Could you send me the command line in case it is different from

gpaw-setup -f BLYP Na -c '[He]2s'

and say whether you have tested it somehow and what was it used for?

Thanks a lot,
Ondrej


On Tue, May 17, 2011 at 08:09, Ondrej Marsalek
<ondrej.marsalek at gmail.com> wrote:
> Hi,
>
> I would like to run simulations with water and Na+. For that, I will
> need a setup with 9 explicit electrons, rather than 1. Does anyone
> have any experience with that? I can create the setup by specifying 2
> core electrons, but I have no idea how good the resulting setup is?
> Has anyone tested that? If not, how do I test it to make sure it is a
> good setup? Specifically, such setup will probably need a finer grid.
>
> Thanks,
> Ondrej
>