[WIEN]Why Fermi Energy is positive: the FAQ

[Stefaan Cottenier]

In addition to the answers of the others: note the FAQ on this topic:

http://www.wien2k.at/reg_user/faq/neg_fermi_energy.html

Stefaan



> Dear Blaha:
>     I believe it is so simple a question to you,but it is a litle
> hard for me 
> to understand the positve Fermi energy.We all know that the energy of
> an atom 
> or a molecule is a negative quantity and A positiv value means that
> the 
> system is unstable.
> 
>     To my opinion,there must a different rule in choosing the zero
> point of 
> potential in LAPW(or APW) from popular molecule-calculation programs
> 
> e.g.Gaussian or ADF,in other words,How to determine the zero point of
> 
> potential in LAPW?Is it in in Interstitial zone?
> 
>     By the way,If I want to find the energy of
> Exc(Exchange-Correlation 
> energy) from case.output* or case.scf, where is it?Whether just the
> total 
> energy is outputed in case.scf?
> 
>     Thank you greatly!
> Best regard!
>                                                Sincerely Jun
> ----
>     Welcome to Rarelab in PKU (http://hpsv.pku.edu.cn)
>     Welcome to Rarelab BBS    (http://bbs.chem.pku.edu.cn)
> 
> 
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> 


-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.ac.be


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