Pseudopotential with self-interaction correction

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sushil448 · #1 Post by **sushil448** » Mon Jul 31, 2006 6:38 am

Dear all,
I am trying to calculate some electronic structures for group III-nitride that should make use of pseudopotential that incorporates the self-interaction correction (SIC) for the 4d electrons. Being a newbie in VASP, I am kind of bemused here. Can I make use of SIC using existing PP? If yes, which PP should be used and how to take care of self interaction correction energy? Need Suggestion.
Thanks.

#2 Post by **admin** » Mon Aug 07, 2006 1:12 pm

no, the SIC is not included in vasp.4.6

sushil448 · #3 Post by **sushil448** » Mon Aug 07, 2006 4:05 pm

Which version of VASP does include SIC? Using DFT-LDA, the band structure of InN couldnot be correctly predicted and so need pp that account for SIC. Or is there any other way to calculate the correct band structure of this material using vasp?

Regards,

aarondesk · #4 Post by **aarondesk** » Wed Aug 09, 2006 11:45 pm

You might want to look at the DFT+U method.
http://cms.mpi.univie.ac.at/vasp/vasp/node146.html

You can probably do a search on DFT+U and VASP to get an idea of how others are applying the method.

zhantian · #5 Post by **zhantian** » Sat Jun 20, 2009 9:44 pm

Dear All, is the self-interactino correction in the vasp 5.2?

tholme · #6 Post by **tholme** » Mon Mar 28, 2011 9:49 pm

I have the same question: is the self-interaction correction (Perdew & Zunger PRB 1981) implemented in the latest version of VASP?