[gpaw-users] PAW for Sb element

[Georg Madsen]

> I made also some tests of Sb oxides (from that tests it seems to be 
> necessary to include d states in the valence; note that vasp does not do 
> that), but the scripts are too messy and the reference values
> (calculated with http://elk.sourceforge.net/) to uncertain to report 
> them here.
>   
Hi Marcin
If you send the scripts for the Sb oxides, I can try and run the
structures through WIEN.

 Best wishes
   Georg

> Let me know if you find any tests that show how accurate the setup is, i 
> will put the tests into the gpaw tests directory.
>
> Marcin
>
> Leandro Moreira de Campos Pinto wrote:
>   
>> Hi,
>>
>> I tried to run a calculation including Sb atoms and I got the  
>> following error message: "RuntimeError: Could not find paw.PBE-setup  
>> for "Sb"."
>>
>> How could I solve this?
>>
>> Best regards,
>>
>> leandro
>>
>>
>>   
>>     
>   


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