[Wien] Bad formation energies for the charged vacancies

[Laurence Marks]

I think the forces are going to be OK, the issue is a constant energy
correction for the nominal background charge. Since this should be
constant, I don't think it will contribute at all to forces which
depend upon gradients.

On Thu, Feb 25, 2010 at 6:07 AM, Yurko Natanzon
<yurko.natanzon at gmail.com> wrote:
> Dear Prof. Blaha,
> I have another question on the topic. Does this problem also affect
> the other quantities such as electron density, DOS and forces? If I
> need to perform a geometric optimization after I have added a charge,
> should I also apply the correction to the forces in order to get the
> correct ground state?
>
> with kind regards,
> Yurko
>
>
> --
> Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
> PhD student
> Department for Structural Research (NZ31)
> Henryk Niewodniczański Institute of Nuclear Physics
> Polish Academy of Sciences
> ul. Radzikowskiego 152,
> 31-342 Krakow, Poland
> E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com
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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.