<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=Content-Type content="text/html; charset=iso-8859-1">
<META content="MSHTML 6.00.2800.1491" name=GENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=#ffffff>
<DIV><FONT face=Arial size=2>Since FeO and NiO have localized d-electrons, you
may need to use one of the LDA+U methods to get physically
relevant results. I don't know if the use of regular DFT would cause
the problems you are experiencing or not.</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<BLOCKQUOTE
style="PADDING-RIGHT: 0px; PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #000000 2px solid; MARGIN-RIGHT: 0px">
<DIV style="FONT: 10pt arial">----- Original Message ----- </DIV>
<DIV
style="BACKGROUND: #e4e4e4; FONT: 10pt arial; font-color: black"><B>From:</B>
<A title=stargmoon@yahoo.com href="mailto:stargmoon@yahoo.com">stargmoon</A>
</DIV>
<DIV style="FONT: 10pt arial"><B>To:</B> <A
title=Wien@zeus.theochem.tuwien.ac.at
href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</A>
</DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Tuesday, February 15, 2005 10:49
AM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] (1)Energy parameter (2)
Core charge leakage</DIV>
<DIV><BR></DIV>
<DIV>Dear Wien developer and community,</DIV>
<DIV> </DIV>
<DIV>When I tried to do calculation on FeO and NiO (NaCl structure) with
spin-orbit coupling, I met QTL-B problem by using WIEN2k_05. That is the QTL-B
value is greater than 7, the program stops. I tried all instructions described
in "WIEN2k-FAQ: The SCF cycle fails after a few iterations" and "-in1new"
option, too. However the SCF cycle still fails after 2 iterations because of
the QTL-B problem. Could you please give me some suggestions? How can I fix
this problem?</DIV>
<DIV> </DIV>
<DIV>I have also another question is about the core charge leakage. According
to the WIEN2k-FAQ, I can check <B>:NEC01</B> in case.scf whether too much
charge is missing. But when I did this, I found the lines ":NEC01: NUCLEAR AND
ELECTRONIC CHARGE 34.00000 33.99989 1.00000" for FeO
calculation, but I don't understand what the last column 1.00000 means. Could
you please tell me the meaning of 1.00000 here?</DIV>
<DIV> </DIV>
<DIV>Looking forward to your reply! Thanks in advance!</DIV>
<DIV> </DIV>
<DIV>Best,</DIV>
<DIV> </DIV>
<DIV>Stargmoon</DIV>
<P>
<HR SIZE=1>
Do you Yahoo!?<BR>Yahoo! Search presents - <A
href="http://us.rd.yahoo.com/evt=30648/*http://movies.yahoo.com/movies/feature/jibjabinaugural.html">Jib
Jab's 'Second Term'</A></BLOCKQUOTE></BODY></HTML>