Sir, Thank you very much for your quick response and suggestion.
with best regards, On Fri, Oct 14, 2011 at 12:48 PM, <tran at theochem.tuwien.ac.at> wrote: > There are several versions (at least six) of the LDA/GGA+U method > and one of them is SIC, which is also called fully localized limit (FLL) > or atomic limit in the literature. > > The SIC method used in Szotek et al. [PRB 74, 174431 (2006)] is not a > LDA/GGA+U method. This is the method of Perdew and Zunger > [PRB 23, 5048 (1981)], where all electrons (and not only d-electrons) have > their self-interaction error corrected. > > This paper gives a very good summary of the different versions of > LDA/GGA+U: > http://prb.aps.org/abstract/PRB/v79/i3/e035103 > > > > On Fri, 14 Oct 2011, shamik chakrabarti wrote: > > > Dear wien2k users, > > > > If we use exchange correlation potential GGA > and > > modify case.inorb in such a way that nmod=1 and nsic=1 (SIC method, > Anisimov > > et al) then what we are using: > > > > *GGA+U or self interaction corrected GGA?...or they are actually > different > > terminology of the same thing?* > > > > I am asking this question because in a paper (PRB, vol. 74, > 174431(2006)), > > the authors told that they have used GGA+U once and then SIC-GGA....so > > whether they are different?..if they are different then what is the > > difference?...can you please suggest some reference... > > > > Any response will be very helpful for us. Thanks in advance. > > > > with best regards, > > -- > > Shamik Chakrabarti > > Senior Research Fellow > > Dept. of Physics & Meteorology > > Material Processing & Solid State Ionics Lab > > IIT Kharagpur > > Kharagpur 721302 > > INDIA > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111014/fa683826/attachment.htm>