[Wien] Occupying high energy states without FERMI error

[Guoping Zhang]

Dear Professor Blaha and Wien users,

I am interested in states in conduction bands, but I am not interested to
get a Fermi energy (and I have no Fermi error in the ground state run).
I occupy some conduction states (removing some from valence bands) with
some electrons by changing the weight files. If I use the Tetrahedral
method, this leads to Fermi error in fermi.F at SOS. (TEMPS option in
case.in2 is not ideal for my case).   So I calculate the electron
difference between NOS(1)  and RNTOT in the NOS subroutine, and put this
difference  into case.inm as a background charge. Wien2k runs  without an
Fermi error message, but I wonder
(1) whether this is a sound approach.
(2) whether there is any other better method, besides creating a core hole
in case.inc file.
(3) whether this method can be used to treat photoemission, where electrons
are knocked out of the system.

Any comments and suggestions are welcome. If you need more information, I
will be happy to provide.

Thank you very much for your help and attention!
Best wishes,
Guoping
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