<DIV>Thanks a lot!<BR></DIV>
<DIV>Stargmoon<BR><B><I>"Dr. B.R.Sahu" <sahu@matter3.ph.utexas.edu></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"><BR>PRB vol 67, Pg 075102 year 2003.<BR><BR>sahu<BR><BR><BR>On Fri, 20 Feb 2004, stargmoon wrote:<BR><BR>> Dear, Stefaan,<BR>> <BR>> Thanks a lot.<BR>> <BR>> I can't find out Novak's slide and Blaha's paper on CuO2 <BR>(I remembered once time I saw this paper) right now. If someone else know <BR>this slide and paper, please let me know. <BR>I will highly appreciate your kindness.<BR>> <BR>> Best<BR>> <BR>> Stefaan Cottenier <STEFAAN.COTTENIER@FYS.KULEUVEN.AC.BE>wrote:<BR>> <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 th!
at 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?<BR>> <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>>
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