AW: [WIEN]Why Fermi Energy is positive

[Gerhard Fecher]

Energies of free electrons are always positive as the kinetic energy 1/2 m v^2 cannot be negytive (if neglecting inelastic approximations).


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Jiang Jun
Gesendet: Sa 15.04.2006 03:04
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [WIEN]Why Fermi Energy is positive
 
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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