<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META HTTP-EQUIV="Content-Type" CONTENT="text/html; charset=us-ascii">
<TITLE>Message</TITLE>
<META content="MSHTML 6.00.2800.1479" name=GENERATOR></HEAD>
<BODY>
<DIV><FONT face=Arial size=2><SPAN class=892514323-07022005>I am modeling a
system consisting of a nickel monolayer adsorbed on an oxygen surface of
cerium oxide. In order to treat the Ce(f) and Ni(d) electrons
appropriately, I know that I need to use an orbital dependent potential, but I
do not have any experience with using such methods. My goal is to
determine the adsorption energies of catalytic reaction intermediates so
the most critical properties for me are the fermi level and the positions
of the Ni(d) bands. Magnetic properties are of no interest to me.
The main questions I have about using this method are:</SPAN></FONT></DIV>
<DIV><FONT face=Arial size=2><SPAN
class=892514323-07022005></SPAN></FONT> </DIV>
<DIV><FONT face=Arial size=2><SPAN class=892514323-07022005>1) Which of
the three LSDA+U methods would be best suited for describing the Ce(f) and Ni(d)
electrons?</SPAN></FONT></DIV>
<DIV><FONT face=Arial size=2><SPAN
class=892514323-07022005></SPAN></FONT> </DIV>
<DIV><FONT face=Arial size=2><SPAN class=892514323-07022005>2) SO
interaction will have negligilble effect on the properties that I am interested
in, but I have read that it is needed in order to converge the SCF calculation
when LSDA+U is used. Should I include it for either of the two types of
electrons?</SPAN></FONT></DIV>
<DIV><FONT face=Arial size=2><SPAN
class=892514323-07022005></SPAN></FONT> </DIV>
<DIV><FONT face=Arial size=2><SPAN class=892514323-07022005>3) From what I
have read, the J value is not a very sensitive parameter as long as it is
between about 0.5 - 1.0 ryd. Is the U parameter just the Hubbard U that is
used extensively in the literature and is the same value used for all three of
the LSDA+U methods?</SPAN></FONT></DIV>
<DIV><FONT face=Arial size=2><SPAN
class=892514323-07022005></SPAN></FONT> </DIV>
<DIV><FONT face=Arial size=2><SPAN class=892514323-07022005>Thanks in advance
for the help. I am a new Wien user, so if something I said sounds wrong,
then it probably is.</SPAN></FONT></DIV></BODY></HTML>