Hi, for Bader Analysis take a look at http://theory.cm.utexas.edu/bader/ ... Before you need run pp.x to generate a .cube file...
[]s Ary Junior On Tue, May 11, 2010 at 3:36 PM, Giuseppe Mattioli < giuseppe.mattioli at mlib.ism.cnr.it> wrote: > dear Mohnish > projwfc.x performs Lowdin analysis > > Giuseppe > > On Tuesday 11 May 2010 07:35:00 mohnish pandey wrote: > > Dear QE users, > > I want to do Bader and Lowdin analysis for > thin > > films of some materials. I was searching for some module in QE for the > same > > but I did'nt get it. Can somebody please tell me how can I do that > analysis > > using QE. > > Thanks a lot 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 00016 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Ary Rodrigues Ferreira Junior Grupo de F?sico-Qu?mica de S?lidos e Interfaces Departamento de Qu?mica Universidade Federal de Juiz de Fora CEP 36036-330 Juiz de Fora - MG -Brazil -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100511/de50b150/attachment.htm
