Dear M.Kamaraj > 1. total charge of the system
This is the sum of all the (core+valence) electrons, of course... > 2. charge of each B and N atoms in my system This is a very different problem, because there is no univocal method to estimate such quantities. The projwfc.x post-processing code provide an estimate of Lowdin charges, and it could be useful for your purpose. If you want a more "fashionable" method, you may try to use the cross-platform Bader integrator (which is not part of the QE distribution), which works well only with PAW pseudopotentials. > 3. how much charge is transferred between B and N atoms It depends straightforwardly on 2... And the result depends strongly on the partitioning scheme (Lowdin, Mulliken, Bader, ...) HTH Giuseppe On Wednesday 19 June 2013 12:31:13 Kamaraj M wrote: > Dear QE users, > presently i am working with BN sheet, for that i want to calculate > the > 1. total charge of the system, > 2. charge of each B and N atoms in my system (if i know this, i > will get the answer for the first question) and > 3. how much charge is transferred between B and N atoms > its possible to calculate the above parameters with QE? if yes, how can > i calculate? send me any link or examples which used to calculate the > above parameters. i searched in forum, but i did not get the answers. > please provide your suggestions and guidance regarding this. > > * Thanks in advance.* ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.mattioli at ism.cnr.it> ResearcherID: F-6308-2012
