[Pw_forum] LDA scheme used in QE

Padmaja Patnaik padmaja_patnaik at yahoo.co.uk
Thu Nov 10 06:21:18 CET 2011

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

Padmaja Patnaik
Research Scholar
Dept of Physics
IIT Bombay
Mumbai, India
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