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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111014/7c29425c/attachment.htm>