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

[Marcin Dulak]

Jess Wellendorff Pedersen wrote:
> hi marcin,
> yes I already guessed that.
> So this means that there has been changes to how "gpaw-setup -f xc X" 
> would generate a setup for e.g. Ti when using the newest developer 
> GPAW, right?
it's about this change: 
https://trac.fysik.dtu.dk/projects/gpaw/changeset/7705

Marcin
>
> Marcin Dulak wrote:
>> 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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