<DIV>Thanks a lot to Peter and Stefaan. </DIV>
<DIV> </DIV>
<DIV>Sincerely,</DIV>
<DIV> </DIV>
<DIV>Stargmoon<BR><BR><B><I>Peter Blaha <pblaha@zeus.theochem.tuwien.ac.at></I></B> wrote:</DIV>
<DIV>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid; WIDTH: 100%">> For my calculated system, the Fermi energy of the self-consistent solution is smaller than my global energy parameter. And there are no ghost bands. It seems that I don't understand what the global energy parameter does mean, because for each orbital 'l' there is a corresponding energy parameter El. Why do we need an extra global energy parameter? Am I right? And whether the wrong energy parameters are both sufficient and necessary for the ghost bands?<BR><BR>We expand our wf inside the spheres up to l=10 !!! Special energy<BR>parameters are used mainly for s,p,d (f), but all the higher l-values use<BR>the "global" one.<BR>Usually the energy dependence of their radial wf is quite small, so if EF<BR>is not very much lower (e.g. below 0.0 Ry) it certainly does not hurt.<BR><BR>P.Blaha<BR>--------------------------------------------------------------------------<BR>Peter BL!
AHA,
Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<BR>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<BR>Email: blaha@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/<BR>--------------------------------------------------------------------------<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</BLOCKQUOTE></DIV><p><hr SIZE=1>
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