[gpaw-users] New PAW setups for Rb, Ti, Ba, La, Sr, K, Sc, Ca, Zr and Cs

[Marcin Dulak]

Hi,

Jens Jørgen Mortensen wrote:
> On Fri, 2011-04-15 at 15:44 +0200, Jess Wellendorff Pedersen wrote:
>   
>> Does this imply that the GPAW setup generator will now use whatever 
>> special settings were applied to generate these new setups,
>>     
>
> No special settings were used.  The setups in the tar-file should
> equivalent to what you get with a
>
>   gpaw-setup -f PBE Ti
>
> or similar for other xc's or elements.
>
> Jens Jørgen
>
>   
just to clarify - you need a recent development version of gpaw to get 
the new setups.

Marcin
>>  when a setup 
>> for one of the above mentioned elements is created manually?
>> /Jess
>>
>> Jens Jørgen Mortensen wrote:
>>     
>>> There is a new tar-file with PAW setups here: 
>>>
>>> https://wiki.fysik.dtu.dk/gpaw/setups/setups.html
>>>
>>> For elements with semi-core states, the old setups contained pseudo
>>> partial waves that were not correctly normalized.  This has now been
>>> fixed, so the initial guess for the electron density should be better
>>> now.
>>>
>>> Also, the tar-file now contains PAW setups for the GLLBSC functional.
>>>
>>> Jens Jørgen
>>>
>>>
>>>
>>> _______________________________________________
>>> gpaw-users mailing list
>>> gpaw-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>>   
>>>       
>
> _______________________________________________
> gpaw-users mailing list
> 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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