<DIV><BR><BR><B><I>Dongwen Zhang <zhangdongwen2000@yahoo.com.cn></I></B> wrote:
<BLOCKQUOTE class=replbq style="BORDER-LEFT: #1010ff 2px solid; MARGIN-LEFT: 5px; PADDING-LEFT: 5px">日期: Tue, 27 Apr 2004 12:54:41 +0800 (CST)<BR>发件人: Dongwen Zhang <ZHANGDONGWEN2000@YAHOO.COM.CN><BR>主题: APW+lo<BR>收件人: wien-request@zeus.theochem.tuwien.ac.at<BR><BR>
<DIV>Dear all,</DIV>
<DIV>We know that (L)APW+lo is the best basis sets provided by WIEN2k. It's has extended successfully the idea of local orbital proposed by Singh, I think so. In (L)APW+lo, semicore and valence electrons are treated in the same way. I mean that the basis functions of semicore electrons and valence electrons are equivalent formally in the MT sphere. While in LAPW, the basis functions of valence electrons and semicore electrons are linear combination of sphere harmonics and LOs, respectively; they have different expresssions in MT spheres.The following is my notation.</DIV>
<DIV>For the cases that have either more than two semicore electrons (e.g. 6s, 5s, 4s), or unusual broad bands, at least in principal, we can include three energy parameters to improve the description to the electrons in (L)APW+lo ,which has no access in LAPW. Is it right? Thank you for your response!</DIV>
<DIV>Best regards,</DIV><BR><BR>
<DIV>
<DIV>--------------------------------------------------------------------------<BR>Dongwen Zhang</DIV>
<DIV>National Univ. of defense Technology</DIV>
<DIV>Changsha City,410073</DIV>
<DIV>P.R.C.</DIV>
<DIV>Phone: +86-731-4576016</DIV>
<DIV>Email: <A href="mailto:zhangdongwen2000@yahoo.com.cn">zhangdongwen2000@yahoo.com.cn</A> </DIV>
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<DIV>--------------------------------------------------------------------------<BR>Dongwen Zhang</DIV>
<DIV>National Univ. of defense Technology</DIV>
<DIV>Changsha City,410073</DIV>
<DIV>P.R.C.</DIV>
<DIV>Phone: +86-731-4576016</DIV>
<DIV>Email: <A href="mailto:zhangdongwen2000@yahoo.com.cn">zhangdongwen2000@yahoo.com.cn</A> </DIV>
<DIV> WWW:</DIV>
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