[gpaw-users] gpaw-setup

[Marcin Dulak]

Hi,

Duy Le wrote:
> Dear all,
>
> https://wiki.fysik.dtu.dk/gpaw/setups/setups.html
> Is there any specific reason for not providing premade setup for some 
> elements? For example Xe, Rn, Hg, Sb, Te...
Te is available in 
http://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.6.6300.tar.gz
Others have not been tested enough to be distributed (Rn not even tried).
Anyway one should always before starting a new project test relevant 
properties even for the EXISTING GPAW setups against some, in principle, 
accurate codes like wien2k, fleur, elk, etc-
and i don't mean standard bulk properties tests here.
In this way we could become aware of problems and improve the setups if 
necessary and possible.

Best regards,

Marcin
>
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
> ------------------------------------------------------------------------
>
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> gpaw-users at listserv.fysik.dtu.dk
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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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