<DIV>Dear, Stefaan,</DIV>
<DIV> </DIV>
<DIV>Thanks a lot.</DIV>
<DIV> </DIV>
<DIV>I can't find out Novak's slide and Blaha's paper on CuO2 (I remembered once time I saw this paper) right now. If someone else know this slide and paper, please let me know. I will highly appreciate your kindness.</DIV>
<DIV> </DIV>
<DIV>Best<BR><BR><B><I>Stefaan Cottenier <Stefaan.Cottenier@fys.kuleuven.ac.be></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"><BR>> But I don't understand what you mean by saying "even two LDA+U energies<BR>with the<BR>> same scheme are not necessarily comparible".<BR><BR>If you calculate the total energy at e.g. two different lattice constants,<BR>and you use twice the same LDA+U scheme (either SIC, or AMF, ...), then it<BR>is strictly spoken not guaranteed that the value of the total energy will be<BR>lower for the lattice constant that is closest to equilibrium. At least you<BR>should check whether the density matrices of the relevant atoms are<BR>qualitatively the same in both cases. If they are, you have a good chance<BR>that you are allowed to compare the energies. But absolute certainty will<BR>never be there.<BR><BR>> Another problem is, the orders of the d band split under different LDA+U<BR>scheme, that is,<BR>> SIC and AMF, in my calculations are different. Is it reasonable?<B!
R><BR>I
think so. Different LDA+U schemes have different effects, dependent on<BR>which parts of the bands are already filled by LDA. There is a good slide to<BR>illustrate this from a talk by Pavel Novak (I'm not sure whether it is<BR>available on the web), and probably also in a recent paper on CuO2 by Peter<BR>Blaha this is explained (hope I'm not wrong).<BR><BR>Stefaan<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</BLOCKQUOTE><p><hr SIZE=1>
Do you Yahoo!?<br>
<a href="http://us.rd.yahoo.com/mailtag_us/*http://antispam.yahoo.com/tools?tool=1">Yahoo! Mail SpamGuard</a> - Read only the mail you want.</a>