[Wien] Re: ghost bands from large charge fluctation

[liyh]

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/
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