A different matter is perhaps to obtain meaningful energy differences between neutral and charged supercells, e.g., in the case of Dscf-like calculations. At variance with real-space (i.e. Hartree-Fock on gaussian basis set) calculations, you need nontrivial tricks to align the potential... dunno if this can help Giuseppe
On Thursday 12 May 2011 05:36:06 xirainbow wrote: > Dear Swapnil: > > Dear pwscf users, > > > I wonder if pwscf is capable of calculating the equilibrium structure of > > charged system, e.g., charged 2D slab. As I know VASP is unable to > > calculate the energe of charged slab, what about pwscf? > > I beg to differ. > As far as I know, both vasp ans QE can deal with charged system. > If you searched "charged pwscf" or "charged vasp", you will get a lot of > helpful results. > > > Thanks! > > > > 2011-05-12 > > ------------------------------ > > taoohee > > > > > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum -- ******************************************************** - 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>
