<DIV>Dear Kevin:</DIV>
<DIV> thanks.<BR><BR><B><I>Jorissen Kevin <Kevin.Jorissen@ua.ac.be></I></B> wrote:</DIV>
<DIV>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid; WIDTH: 100%">Dear all:<BR><BR>For the calculation of electron density, we should eliminate the semicore states. <BR><BR>Should? Depends on what you want to see, I'd say.<BR><BR>but where can i find the energy to eliminate semicore states? <BR><BR>First make sure your calculation is converged, then check out the energy of the semicore states (e.g., in DOS, by looking at the eigenenergies printed in case.scf1, ...). Then go to case.in1 and raise the lower energy value (last line of the file) to an energy above the energy of the states you want to eliminate. Run lapw1 and lapw2 and you can plot the charge density for valence states only.<BR>Hope that works!<BR><BR>Kevin.<BR><BR><BR><BR><BR>_____ <BR><BR>Do You Yahoo!?<BR>暑期大片齐聚雅虎?网络摄像?雅虎通调频收音机等你来拿 <HTTP: messenger1 minisite cn.promo.yahoo.com ?http: tag mail_cn cn.rd.yahoo.com /><BR><BR><BR!
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