[WIEN]Why Fermi Energy is positive
Jiang Jun
czjiangjun at hpsv.pku.edu.cn
Sat Apr 15 03:04:18 CEST 2006
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
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