[gpaw-users] Setup generation

[Marcin Dulak]

Hi,

Ondrej Marsalek wrote:
> Hi,
>
> a short question about setup generation. Are all the setups in the
> distributed bundle obtained with default parameters (equivalent to
> gpaw-setup -f PBE, etc), or are there any tweaks? If I want BLYP
> setups, is it therefore enough to run with default parameters, or
> should I be more careful?
>   
one set of parameters in gpaw/atom/configurations.py is assumed for all 
functionals and this is how distributed setups are obtained - this may 
break sometimes.
By the way I have a Na setup with 7 electrons (is it enough?).

Best regards,

Marcin

> Thanks,
> Ondrej
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>   

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Marcin Dulak
Technical University of Denmark
Department of Physics
Building 307, Room 229
DK-2800 Kongens Lyngby
Denmark
Tel.: (+45) 4525 3157
Fax.: (+45) 4593 2399
email: Marcin.Dulak at fysik.dtu.dk

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