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<DIV><FONT face=Arial size=2>Hello Wien Users,</FONT></DIV>
<DIV><FONT face=Arial size=2>I am trying to derive the total energy of SiC in
order to later derive its standard free energy of formation. With all three
options in Wien2k 05 (13, 14 and 5) I get values near -656 Ry. </FONT><FONT
face=Arial size=2>(i) I presumed that the value derived by Wien is Ry <EM>per
unit cell</EM>. Is that correct?</FONT></DIV>
<DIV><FONT face=Arial size=2>(i) Therefore to convert to kcal/mole, I used
1Ry = 13.13 x 10^5 Joule/ mole . Is this okay?</FONT></DIV>
<DIV><FONT face=Arial size=2>(iii) The derived value of total energy of SiC is
then -861300 KJoule/mole. This is several orders of magnitude higher than
the free energy of formation of SiC which is -72.2 KJoule/mole.</FONT></DIV>
<DIV><FONT face=Arial size=2>Could anyone suggest where I have gone
wrong?</FONT></DIV>
<DIV><FONT face=Arial size=2>I would particularly like to know about the
conversion units.</FONT></DIV>
<DIV><FONT face=Arial size=2>Thanks in advance.</FONT></DIV>
<DIV><FONT face=Arial size=2>Chandrika</FONT></DIV>
<DIV><FONT face=Arial
size=2>-----------------------------------------------------------------------------------------<BR>Dr
(Ms) Chandrika Varadachari<BR>Raman Centre for Applied and Interdisciplinary
Sciences<BR>16A Jheel Road<BR>Calcutta 700075<BR>India<BR>Tel :
91-33-24830029<BR>Fax : 91-33-24180610<BR>web : <A
href="http://www.rcais.org.in">www.rcais.org.in</A></FONT></DIV></BODY></HTML>