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<DIV><FONT face=Arial size=2>Hi,</FONT></DIV>
<DIV><FONT face=Arial size=2>I studied graphite some time back. The Fermi energy
was 0.403 Ry. This was an optimised structure. </FONT></DIV>
<DIV><FONT face=Arial size=2>In the eV band structure plots the Fermi energy is
set to zero.</FONT></DIV>
<DIV><FONT face=Arial size=2>Hope this will be of some help.</FONT></DIV>
<DIV><FONT face=Arial size=2>Chandrika</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=roenick55@yahoo.com href="mailto:roenick55@yahoo.com">NICHOLAS
SQUIRES</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, August 14, 2007 9:45
AM</DIV>
<DIV style="FONT: 10pt arial"><B>Subject:</B> [Wien] Determining the Fermi
Energy</DIV>
<DIV><BR></DIV>
<DIV
style="FONT-SIZE: 12pt; FONT-FAMILY: times new roman, new york, times, serif">
<DIV><SPAN style="FONT-FAMILY: arial,helvetica,sans-serif">Hello Wien
Community,</SPAN><BR style="FONT-FAMILY: arial,helvetica,sans-serif"><BR
style="FONT-FAMILY: arial,helvetica,sans-serif"><SPAN
style="FONT-FAMILY: arial,helvetica,sans-serif"> I have
generated the .struct file for graphite, and the calculated band structure
looks great. The only discrepancy seems to be in the expected value for
the Fermi energy. I have searched through mailing list for some clues on
how it is calculated. I have found a few posts that give clues, but
nothing definitive. The following post talks about how the zero is
defined differently for a Fermi energy given in Ry and eV; furthermore it
mentions that the Fermi energy in the Graphite case calculated in Wien2k is
~0.45 (which is very close to what I calculated). </SPAN><BR
style="FONT-FAMILY: arial,helvetica,sans-serif"><BR
style="FONT-FAMILY: arial,helvetica,sans-serif"><A
style="FONT-FAMILY: arial,helvetica,sans-serif"
href="https://webmail.csulb.edu/Redirect/zeus.theochem.tuwien.ac.at/pipermail/wien/2004-June/002802.html"
target=_blank>http://zeus.theochem.tuwien.ac.at/pipermail/wien/2004-June/002802.html</A><BR
style="FONT-FAMILY: arial,helvetica,sans-serif"><BR
style="FONT-FAMILY: arial,helvetica,sans-serif"><SPAN
style="FONT-FAMILY: arial,helvetica,sans-serif">There is also a FAQ written on
the Wien homepage about how the Fermi energy is calculated, but it doesn't
talk about converting the calculated Fermi energy in Wien2k, to a meaningful
value; nor is it clear to me exactly how the zero is determined:<BR
style="FONT-FAMILY: arial,helvetica,sans-serif"><BR
style="FONT-FAMILY: arial,helvetica,sans-serif"></SPAN><A
style="FONT-FAMILY: arial,helvetica,sans-serif"
href="https://webmail.csulb.edu/Redirect/www.wien2k.at/reg_user/faq/neg_fermi_energy.html"
target=_blank>http://www.wien2k.at/reg_user/faq/neg_fermi_energy.html</A><BR
style="FONT-FAMILY: arial,helvetica,sans-serif"><BR
style="FONT-FAMILY: arial,helvetica,sans-serif"><SPAN
style="FONT-FAMILY: arial,helvetica,sans-serif">Can anyone shed some light on
how to get a meaningful value from the Fermi energy calculated in
Wien2k?</SPAN><TT><BR><BR><BR></TT><SPAN
style="FONT-FAMILY: arial,helvetica,sans-serif">Thanks in advance for our
help!</SPAN><TT><BR><BR></TT></DIV></DIV><BR>
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