[Wien] LAPW2: semicore band-ranges too large

Víctor Luaña Cabal victor at fluor.quimica.uniovi.es
Mon Feb 16 18:02:11 CET 2015


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
--
       \|/a  "The hardest part in solving a problem is being 
      |^.^|  able to formulate the significative question" 
+-!OO--\_/--OO!------------------------------+-----------------------
!            Dr.Víctor Luaña                   !
! Departamento de Química Física y Analítica   !
! Universidad de Oviedo, 33006-Oviedo, Spain   !
! e-mail:   victor at fluor.quimica.uniovi.es     !
! phone: +34-985-103491  fax: +34-985-103125   !
+----------------------------------------------+
 GroupPage : http://azufre.quimica.uniovi.es/  (being reworked)


More information about the Wien mailing list