[Wien] total energy value too high

[Chandrika]

Hello Wien Users,
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. (i) I presumed that the value derived by Wien is Ry per unit cell. Is that correct?
(i) Therefore to convert to kcal/mole, I used 1Ry = 13.13 x 10^5 Joule/ mole . Is this okay?
(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.
Could anyone suggest where I have gone wrong?
I would particularly like to know about the conversion units.
Thanks in advance.
Chandrika
-----------------------------------------------------------------------------------------
Dr (Ms) Chandrika Varadachari
Raman Centre for Applied and Interdisciplinary Sciences
16A Jheel Road
Calcutta 700075
India
Tel : 91-33-24830029
Fax : 91-33-24180610
web : www.rcais.org.in
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20050926/626a571d/attachment.html