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 Niewodnicza?ski 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 > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- 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.
