[Wien] is there any ralashion between ghostband and number of k-points?

[arash fathi]

Dear Torsten,
Thank you very much for your comment.
A. Fathi


--- Torsten Andersen <thor at physik.uni-kl.de> wrote:
> Dear Mr. Fathi,
> 
> there is no direct relation. However, the accuracy
> of your calculation 
> is usually better with more k-points, so if a
> ghostband disappears when 
> you use more k-points, the problem is solved... Be
> sure to include the 
> Gamma point in the smaller k-meshs, otherwise
> results may be fluctuating 
> wildly.
> 
> Best regards,
> Torsten Andersen.
> 
> arash fathi wrote:
> > Dear Wien users,
> > I am working on an uranim based compound using
> > wien2k_05.2 which is runing under redhat linux 9
> > (intel compiler 8.1+ mkl 7.0).
> > I would find the best number of k-pints to
> optimize my
> > calculation. Thus I let be changed the number of
> > k-points from 100 to 10000 with a reasonable but
> > variable step.
> > I have found that except for the number of k-pints
> > 100, k-pints=100, all my calculations have been
> > converged. For the former case, k-point=100, I got
> > surprisingly a ghostband message after :IET=5 as
> > follows:
> >  'l2main' - QTL-B.GT.7., Ghostbands, check scf
> files
> > I checked then :NECxx and found that no more
> electrons
> > are missing:
> > :NEC01: NUCLEAR AND ELECTRONIC CHARGE  388.00000
> > 387.99819   1.00000
> > 
> > My question is this that why I have such a
> ghostband
> > problem only for k-points=100 (I have not yet
> checked
> > for less than this number of k-points) and e.g.
> not
> > for k-points=600, 3000, 6000 and so on.
> > 
> > Best,
> > A. Fathi.
> > 
> > 
> > 
> > 		
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> 
> -- 
> Dr. Torsten Andersen        TA-web:
> http://deep.at/myspace/
> AG Hübner, Department of Physics, Kaiserslautern
> University
> http://cmt.physik.uni-kl.de   
> http://www.physik.uni-kl.de/
> 
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