[Wien] Re: ghost bands from large charge fluctation

[Peter Blaha]

Are you sure you are not mixing things up a lot and you use different 
(wrong) struct files ?

At least, why did you not follow the advise from nn or sgroup and accept 
the suggested symmetry changes ?

Restart in a new, fresh directory and follow the suggestions.

> Dear Blaha,
> 
>       As you suggest I have recalculated the dstart. I find the electrons in the end of *.outputd normalized.
> I also reduce the RMT, but the problem still not resolved.I cant understand why the electrons in *.outputd normallized,
> while in the first interation it will lost for electrons.
> My important input file is in the attachemnet.
> 
> Yonghua
> Message: 7
> Date: Thu, 10 Mar 2005 07:52:04 +0100 (CET)
> From: Peter Blaha <pblaha at zeus.theochem.tuwien.ac.at>
> To: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>
> Subject: Re: [Wien] Ghost band come from large charge fluctuation
> Reply-To: wien at zeus.theochem.tuwien.ac.at
> 
> > 
> >        CHARGES OF NEW CHARGE DENSITY
> > :NEC01: NUCLEAR AND ELECTRONIC CHARGE 1920.000001919.94705   1.00003
> > 
> >        CHARGES OF OLD CHARGE DENSITY
> > :NEC02: NUCLEAR AND ELECTRONIC CHARGE 1920.000001916.59208   1.00178    <---------- total charge created from dstart
> > 
> > 
> > :DIS  :  CHARGE DISTANCE       0.2025040
> >        PRATT MIXING SCHEME WITH 0.000
> > 
> >        CHARGES OF MIXED CHARGE DENSITY
> > :NEC03: NUCLEAR AND ELECTRONIC CHARGE 1920.000001920.00000   1.00000
> 
> > And I find the total charge value not correct which created from dstart.
> 
> Yes, this is the main point! NEC002 shows that you are missing 3.5 
> electrons.
> Now you have to find out the reason for this.
> Check the bottom of the case.outputd file, where the charge normalization 
> is also printed.
> Have you changed the symmetry, positions,... ?
> Is case.inst the default file, or have you modified it ?
> Did lstart run without problems ?
> 
> Restart with
> 
> rm *.broy*
> instgen
> x lstart
> x dstart
> run_lapw
> 
> 
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> ---------------------------------------------------
> 


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------