[Pw_forum] LDA+you ???

[Noah_Park]

Dear All;

Could any expert guy pay attention to Zyli's question ?
 
>      It's said that the PWSCF can determine the Hubbard U
> parameter in LDA+U calculations automaticaly. But in the 
> INPUT.PW I also find that I need to give Hubbard_U as a 
> parameter, why?
> 
> zyli

I feel that the "U" term should be calculated from another reference, 
and be adopted as a parameter for only a  certain localized bands.

However, 
if it is really automatically calculated by PWSCF,
it might mean that the PWSCF increase the Hatree potential of a strongly localized bands ?
Is there any systematic theory for doing that ?

Would please anybody clarify my question ?


Best regards,

Noah