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<DIV><FONT face=Arial size=2>Dear Wien users,</FONT></DIV>
<DIV><FONT face=Arial size=2>I posted this message a few days back but received
no response.</FONT></DIV>
<DIV><FONT face=Arial size=2>Could any of you tell me if you have successfully
run the example of NiO following the text by Madson & Novak in the Wien
site.</FONT></DIV>
<DIV><FONT face=Arial size=2>runsp lapw gets stuck on lcore and
mixer. Probably it cannot recognise the inc files which are renamed
to case.incup and case.incdn. </FONT></DIV>
<DIV><FONT face=Arial size=2>Which command is needed to use these files in
lapw?</FONT></DIV>
<DIV> <FONT face=Arial size=2>Thanks in advance,</FONT></DIV>
<DIV><FONT face=Arial size=2>Chandrika</FONT></DIV>
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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=rcais@cal3.vsnl.net.in
href="mailto:rcais@cal3.vsnl.net.in">Chandrika</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">A Mailing list for WIEN2k
users</A> </DIV>
<DIV style="FONT: 10pt arial"><B>Sent:</B> Tuesday, May 15, 2007 4:15 PM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] lda+u text by Madson
& Novak</DIV>
<DIV><BR></DIV>
<DIV><FONT face=Arial size=2>Dear Prof Blaha & Wien users,</FONT></DIV>
<DIV><FONT face=Arial size=2>I am trying to learn LDA+U using the text by
Madson & Novak (2005) (Calculating effective U in APW methods). I am
trying to reproduce the NiO example step-by-step but it does not work. The
text probably needs to be changed in some parts.</FONT></DIV>
<DIV><FONT face=Arial size=2>I list the following:</FONT></DIV>
<DIV><FONT face=Arial size=2>(i) Point No 3 , page 1 :Suggested RMT (2.3 &
1.65 for Ni & O) are not accepted by Wien.</FONT></DIV>
<DIV><FONT face=Arial size=2>(ii)</FONT> <FONT face=Arial size=2>Point No
5 : Copying NiO_struct_sgroup to NiO.struct does not give the file shown. This
will be obtained only if the NiO_super.sgroup is copied.</FONT></DIV>
<DIV><FONT face=Arial size=2>(iii) Page 3, End of section III : lstart will
run but dstart, dstart -up, -dn do not run unless the cp lines are executed.
So there should be a change in order of the statements.</FONT></DIV>
<DIV><FONT face=Arial size=2>(iv) Subsequent command of runsp gives mixer
error and lcore is not executed.</FONT></DIV>
<DIV><FONT face=Arial size=2>Could someone else please repeat this example and
help me to understand how to do it.</FONT></DIV>
<DIV><FONT face=Arial size=2>thanks</FONT></DIV>
<DIV><FONT face=Arial size=2>Chandrika</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV>
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