[DFTB-Plus-User] waveplot

[Bálint Aradi]

Dear Vladimir,

> I have one question according to “waveplot” output. For my system
> (metallic slab) I studied two files - total charge density and charge
> density difference. According to manual the total charge is the sum of
> neutral charge and the charge difference. I wonder to know what is the
> neutral charge? For example I can obtain neutral (free atomic) charge
> for single atom in large supercell and than to construct the
> superposition to make a neutral charge for my system (by the way if I
> use an option TotalAtomicDensity=True only the empty density file is
> created). The problem is that this superposition is not equal to
> difference between total charge and charge difference. Could somebody
> comment this moment?

 The neutral charge density is created by superposing the densities of
the neutral isolated atoms. Not sure, how you test it, but theoretically
the density you obtained this way plus the density difference you get
out of waveplot, should be equal to the actual density in your system.

  Best regards,

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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