<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">
<meta http-equiv="CONTENT-TYPE" content="text/html; charset=utf-8"><title></title><meta name="GENERATOR" content="OpenOffice.org 1.1.5 (Linux)"><meta name="CREATED" content="20090829;12284500"><meta name="CHANGED" content="16010101;0">
<style>
<!--
@page { size: 8.27in 11.69in; margin: 0.79in }
P { margin-bottom: 0.08in }
-->
</style>
<p style="margin-bottom: 0in;">Dear Users,<br><br></p>For the calculations of phase
transformation (electronic or structural) at a given temperature
using WIEN2K , what option for <strong>efmod (case.in2.st)</strong> should
be given ? Bydefault it is TETRA with eval 0.000.
But for calculating the Gibb's free energy, should I use TEMPS option
(with eval according to the temperature given), so that total energy
is corrected by -TS corresponding to the temperature specified
?
<p style="margin-bottom: 0in;">
</p>
<p style="margin-bottom: 0in;">For Lanthenides compounds (bulk) in
divalent and trivalent states. I would like to obtain the value
of coupling energies within the 4f shell and between this shell and
5d shell. Is it already included in the total energy ? If
'YES', where can I get these (coupling and atomic correction energies
?</p>
<p><br></p><p>Thanks in advance,
</p>
<br><br><font style="color: rgb(64, 127, 0);" size="4">Subhra Kulshrestha</font><br><span style="color: rgb(191, 0, 191);">Senior Research Fellow(CSIR), Condensed Matter Theory Group</span><br><span style="color: rgb(191, 95, 0);">School of Studies in Physics, Jiwaji University</span><br><span style="color: rgb(64, 127, 0);">Gwalior 474011 (M.P.) INDIA</span><br></td></tr></table><br>
<!--1--><hr size=1></hr> Love Cricket? Check out live scores, photos, video highlights and more. <a href="http://in.rd.yahoo.com/tagline_cricket_2/*http://cricket.yahoo.com" target="_blank"> Click here</a>.