Unless you put some constraint the code will distribute the charge density so as to minimize the total energy. If the atoms behaves as ions in your cluster this will be automatically found by the code. A way (one of the many arbitrary ways) to measure this atomic charge is to project the wfc on atomic orbitals and counts how many electrons are projected on each atom... this is done by projwfc.x in the PP directory. If you want to force the system to do something else w.r.t. what it would do automatically you need to add some constraint. For instance in a non collinear magnetic calculation one can constraint the size of the atomic magnetization, its direction or one of its commponents. In the cvs version magnetization size can be constrained also in the collinear case. Currently there is no constraint on the atomic charge but using the constrained_magnetization part as template should not be too difficult implement such a feature.
Hope this helps, Don't forget to sign your posts including your affilation. Stefano de Gironcoli, SISSA and DEMOCRITOS Rudra Banerjee wrote: > dear PWSCF users, > I am new to pwscf and stuck in a question.......is there any way to > put anion or cation as a unit?the total cluster is charge less > but have two different types of ion.......can anyone tell me what to > do in this situation? > Regards > > -- > Rudra > Have a Nice Time > http://www.bose.res.in/~rudra <http://www.bose.res.in/%7Erudra> > Please, if possible, don't send me MS Word or PowerPoint attachments > Why?See: http://www.gnu.org/philosophy/no-word-attachments.html > > ------------------------------------------------------------------------ > Forgot the famous last words? Access your message archive online. > Click here. > <http://in.rd.yahoo.com/tagline_webmessenger_4/*http://in.messenger.yahoo.com/webmessengerpromo.php> > > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum >
