<DIV>Dear Stefaan,</DIV>
<DIV> </DIV>
<DIV>Thanks for your reply!</DIV>
<DIV> </DIV>
<DIV>But I don't understand what you mean by saying "even <U>two LDA+U energies with the</U> <BR><U>same scheme</U> are not necessarily comparible".</DIV>
<DIV> </DIV>
<DIV>Another problem is, the orders of the d band split under different LDA+U scheme, that is, SIC and AMF, in my calculations are different. Is it reasonable?</DIV>
<DIV> </DIV>
<DIV>Best,</DIV>
<DIV> </DIV>
<DIV>Stargmoon</DIV>
<DIV><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>> I am doing LDA+U calculations for FeO. It seems if I use the AMF<BR>> method, the total energy with LDA+U is lower than that of LDA, but if<BR>> I use SIC method, the result is opposite. Is there something wrong?<BR>> (To me, I think the energy with LDA+U should be always lower than<BR>> that of LDA because of the lower symmetry. Am I right?)<BR><BR>Be very careful with interpreting total energies using LDA+U. Because <BR>of the non-variational character of this method, the total energy does <BR>not have a meaning as rigourous as in LDA or GGA. I don't think you <BR>can compare LDA+U with LDA energies, even two LDA+U energies with the <BR>same scheme are not necessarily comparible.<BR><BR>Conclusion: most likely, nothing is wrong with your case.<BR><BR>Stefaan<BR><BR>_______________________________________________<BR>Wien mailing
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