[Wien] total energy value too high

[Stefaan Cottenier]

I didn't look at your conversion, but I assume the quantity you're after 
is identical to the 'cohesive energy', and for that quantity you first 
need to subtract the energy of the free atoms from the total energy of 
the compound (:ENE). See also 
http://www.wien2k.at/reg_user/faq/cohesive.html

Stefaan

> 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
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> Dr (Ms) Chandrika Varadachari
> Raman Centre for Applied and Interdisciplinary Sciences
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