[Pw_forum] LDA scheme used in QE

[Stefano de Gironcoli]

Dear Padmaja Patnaik,
   In that paper devoted to SIC there is an appendix where the PZ  
parametrization of Ceperley-Alder QMC data for the homogeneous  
electron gas is given to be used in LDA.
   this is what is meant for functional PZ: LDA using PZ parametrization.
   that paper is probably much more quoted for its appendix than for  
the, also very important, discussion of SIC error.
   best,
stefano



Quoting Padmaja Patnaik <padmaja_patnaik at yahoo.co.uk>:

> Hi All
>
> The pseudopotentials in QE are obtained using PZ /PW91/PBE etc  
> schemes. When one pseudopotential is using PZ scheme that means one  
> is referring to Perdew Zunger paper   'Self-interaction correction  
> to density functional approximation for many electron system', in  
> PRB, volume 23, 1981. That paper is for self-interaction corrected  
> formalism. But in many posts in this forum I saw the answer as SIC  
> is not implemented in PWSCF except the case of CP. Now I am confused  
> about the pseudopotentials I am using. Are they SIC or not? Whenever  
> I am using a pseudopotential with the name  *.pz-vbc.UPF I thought  
> its referring to the above said paper and hence SIC.  Am I wrong? Is  
> there any other Perdew Zunger paper for LDA which is referred?  
> Please clarify.
>
>
> Thanking in advance
> Regards
>
>  
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India