[Pw_forum] atomic energy levels in pseudopotential generation

[Maosheng Miao]

Thanks a lot. 

Maosheng




On Nov 9, 2010, at 9:26 AM, Paolo Giannozzi wrote:

> Maosheng Miao wrote:
> 
>> your number is different to mine. Could you post the input file for Rh and Ir?
> 
> &input
>   atom='Rh',
>   config='[Kr] 4d7.0 5s2.0 5p0.0',
>   dft='PBE'
> /
> 
> &input
>   atom='Ir',
>   config='[Xe] 4f14.0 5d7.0 6s2.0 6p0.0',
>   dft='PBE'
> /
> 
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
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