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
