Dear Tram Bui First, you may want to carefully read the following paper: Van de Walle, C. G.; Neugebauer, J. J. Appl. Phys. 95, 3851 (2004)
HTH Giuseppe On Thursday 30 June 2011 23:33:21 Tram Bui wrote: > Hi Everyone, > I'm working with the beta- SiC, zinc-blend structure, and I have come > across some paper talking about the energy formation of a charged defect, > e.g. carbon vacancy with positive charge 1, or positive charge 2, or > silicon vacancy with positive charge 1 or negative charge 1. For example, > if I'd like to calculate the energy for carbon vacancy with positive charge > 2, how would I do that? So would anyone please give me some information on > how to make the cell charged in quantum espresso? > > Regards, > > Tram Bui > > M.S. Materials Science & Engineering > trambui at u.boisestate.edu -- ******************************************************** - 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>
