[Wien] fermi energy change

[lakdja abdelaziz]

On Thu, 24 Jul 2003 14:37:08 -0700 (PDT), yanming Ma <ymma66 at yahoo.com> 
wrote:

> Dear Wien2k Users
> After I finish the SCF, I try to calculate the bandstructure.
> I add the k points to the Case.in1 file and run lapw1. After that, I run 
> lapw2.
I think that in band structure calculation we dont need to run lapw2
> But in some cases, the calculated fermi energy in Case.scf2 after run 
> lapw2 is not equal to the one in the Case.scf.My question is why the 
> fermi energy changes when I run Lapw2. And also, in this case, which 
> fermi energy should I input to Case.insp for bandstructure calculation.
probably you can take the fermi energy from the last iteration in the 
case.scf for input in case insp
> I will highly appreciate your help.
> Best Wishes!
>
>
> Yanming Ma Ph.D
> Steacie Institute for Molecular Sciences,
> National Research Councils of Canada,
> Ottawa, Ontario
> K1A 0R6
> Canada
>
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