Dear Pourya As long as you calculate the unoccupied bands, you can project them on the Lowdin atomic orbital basis by using projwfc.x. However, keep in mind that you cannot project the Kohn-Sham wfcs on atomic states that are not present in the pseudopotentials. HTH Giuseppe
On Tuesday, November 18, 2014 05:38:12 PM pourya wrote: > Dear all > > Hi, > > I would like to know that is there any possibility to project conduction > bands to atomic orbital band by QE since > I know we can do it for valence band. > > Best Regard, > > Pourya > > PhD student of Tohoku University > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ègaux en droits. Les distinctions sociales ne peuvent être fondèes que sur l'utilitè commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libertè, la propriètè, la sùretè et la rèsistance à 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: <[email protected]> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
