[Wien] fermi energy change

[Kevin Jorissen]

----- Original Message -----
From: "yanming Ma" <ymma66 at yahoo.com>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, July 25, 2003 4:37 PM
Subject: Re: [Wien] fermi energy change


> Dear Lakdja,
>
> If I am going to plot band structure with character ploting, I have to run
lapw2 -band -qtl after run lapw1. Run lapw2 won't change the fermi energy in
Case.scf, but may change fermi energy in Case.scf2.

Yes, depending on the k-mesh.  Just trust the fermi-energy from case.scf.
This is calculated using a k-mesh designed to sample the full brillouin
zone, whereas the k-list used for spaghetti may only sample some special
k-paths in reciprocal space.

Kevin.

>
>
>
> Yanming Ma Ph.D
> Steacie Institute for Molecular Sciences,
> National Research Councils of Canada,
> Ottawa, Ontario
> K1A 0R6
> Canada
>
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