[Wien] How to decrease interstitial charges?

[Laurence Marks]

This is determined by the electron density and the RMT. If you
increase the RMT, you will have more inside the muffin-tin, but of
course you cannot do too much of this!

There is no real physics in how much density there is in the muffin
tin, this has little meaning. Hence in reality you have no problem --
what matters is where in 3D the electrons are, i.e. sp2 versus sp3.

On Sun, Jul 25, 2010 at 11:39 AM, Ahmad Ranjbar <ranjbar at imr.edu> wrote:
> Dear WIEN2K users,
>
> I am doing some electronic structure calculations on graphene sheet using WIEN2K.
> I am wondering if anybody can help me about my problem.
> The problem is as follow:
>
> My calculation shows that the total charge of carbon atom in muffin-tin sphere is about 4 electrons. It means that about 2 electron of Carbon atom is distributed in interstitial region. Is it correct for graphene?
> I checked it for Diamond. The result was same!!!
>
> If it is not correct How can i decrease the interstitial charges in my system.
> Is it possible?
>
> I should mention that, for test calculation, i did SCF run for Iron Fe.
>
> CTO  : TOTAL   INTERSTITIAL CHARGE=    1.0301020
> TOTAL   CHARGE IN SPHERE  1 = 24.9698980
>
> As you see the total charge in muffin-tin sphere is about 25 electrons.
>
>
> Thank you very much for your help.
>
> Best regards,
>
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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.