Sir,<div><br></div><div> Thank you very much for your quick response and suggestion.</div><div><br></div><div>with best regards,<br><br><div class="gmail_quote">On Fri, Oct 14, 2011 at 12:48 PM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at">tran@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">There are several versions (at least six) of the LDA/GGA+U method<br>
and one of them is SIC, which is also called fully localized limit (FLL)<br>
or atomic limit in the literature.<br>
<br>
The SIC method used in Szotek et al. [PRB 74, 174431 (2006)] is not a<br>
LDA/GGA+U method. This is the method of Perdew and Zunger<br>
[PRB 23, 5048 (1981)], where all electrons (and not only d-electrons) have<br>
their self-interaction error corrected.<br>
<br>
This paper gives a very good summary of the different versions of<br>
LDA/GGA+U:<br>
<a href="http://prb.aps.org/abstract/PRB/v79/i3/e035103" target="_blank">http://prb.aps.org/abstract/PRB/v79/i3/e035103</a><br>
<div class="im"><br>
<br>
<br>
On Fri, 14 Oct 2011, shamik chakrabarti wrote:<br>
<br>
> Dear wien2k users,<br>
><br>
> If we use exchange correlation potential GGA and<br>
> modify case.inorb in such a way that nmod=1 and nsic=1 (SIC method, Anisimov<br>
> et al) then what we are using:<br>
><br>
</div>> *GGA+U or self interaction corrected GGA?...or they are actually different<br>
> terminology of the same thing?*<br>
<div class="im">><br>
> I am asking this question because in a paper (PRB, vol. 74, 174431(2006)),<br>
> the authors told that they have used GGA+U once and then SIC-GGA....so<br>
> whether they are different?..if they are different then what is the<br>
> difference?...can you please suggest some reference...<br>
><br>
> Any response will be very helpful for us. Thanks in advance.<br>
><br>
> with best regards,<br>
> --<br>
> Shamik Chakrabarti<br>
> Senior Research Fellow<br>
> Dept. of Physics & Meteorology<br>
> Material Processing & Solid State Ionics Lab<br>
> IIT Kharagpur<br>
> Kharagpur 721302<br>
> INDIA<br>
><br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>
INDIA<br>
</div>