<!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 6.00.6000.16414" name=GENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=#ffffff>
<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></BODY></HTML>