[Wien] LAPW2: semicore band-ranges too large

[Víctor Luaña Cabal]

On Mon, Feb 16, 2015 at 05:55:01AM +0000, delamora wrote:
> Dear WIEN2k colleagues,
> 
>         The ghost bands are a problem, but I have not found how to get rid of them.

Pablo,

To put things in perspective:

* Ghost bands are a problem because the wave-funcion of a multielectronic
  system is not a product of occupied orbitals. So converging to the
  best combination of Slater determinants is what a solid state code
  tries to do (Hartree-Fock version or Kohn-Sham version).

* One form to remove the handicap of ghost bands is project them out
  of the energy range you need to solve.

* Another is playing with the xc functional.

* In the FPLAPW technique used by wien2k the muffin tin border is
  critical, so playing with the RMT radii is essential.

There are more tricks in the bag and I leave to the real experts
in the wien2k code to recommend them.

Best regards,
            Dr. Víctor Luaña
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