[Pw_forum] valence configuration of Co psp

[Jia Chen]

Hi Evan,
valence configuration doesn't really matter after the pseudo potential was generated. I think in this case. It simply means we don't know how this one was made.



> On Jul 27, 2017, at 9:01 PM, 毛飞 <200921220018 at mail.bnu.edu.cn> wrote:
> 
> Dear Users,
>  
> What is the valence configuration for the Co.pbe-mt_fhi.UPF (downloaded from http://www.quantum-espresso.org/wp-content/uploads/upf_files/Co.pbe-mt_fhi.UPF). From the calculation, I know the total valence electrons is 9, but I am not sure whether the valence configure is 3d74s2 by convention. The valence configuration displayed in the upf file is obviously wrong.
>  
> Is there any method to identify the valence configuration of the pseudopotential from the upf files.
>  
> Best wishes.
> Evan
> USC, China
> 
> 
> 
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