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

[Jess Wellendorff Pedersen]

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?

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
>>>>
>>>>
>>>>
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>>>>         
>>
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>>   
>

-- 
Jess Wellendorff Pedersen

ph.d student
Center for Atomic-scale Materials Design (CAMD)
Department of Physics
Technical University of Denmark (DTU)