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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111110/7413a06c/attachment.htm
