i am sorry, i mean the unit of total charge, i am traying to do charge transfer with lowdin charge diference? in the interface metal/oxyde. i run projwfc.x for free metal and projwfc.x for the interface then the difference in the total charge.
________________________________ De?: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it> ??: PWSCF Forum <pw_forum at pwscf.org> Envoy? le : Mardi 4 juin 2013 13h55 Objet?: Re: [Pw_forum] Lowdin Charges Dear Sakhraoui Taoufik And... what are you asking...? :-) Giuseppe Giuseppe mattioli ISM-CNR Italy Quoting Sakhrawi Taoufek <tsakhrawi at yahoo.com>: > Dear all, > > it seems naaive but i am really asking about Lowdin charge? > calculated with pdos. > ======================================================= > > Lowdin Charges: > > ???? Atom #?? 1: total charge =?? 7.2206, s =? 0.4905, p =? 0.0000,? > d =? 6.7302, > ???????????????? spin up????? =?? 5.1646, s =? 0.2575, p =? 0.0000,? > d =? 4.9072, > ???????????????? spin down??? =?? 2.0560, s =? 0.2330, p =? 0.0000,? > d =? 1.8230, > ???????????????? polarization =?? 3.1086, s =? 0.0245, p =? 0.0000,? > d =? 3.0841, > > ======================================================= > thanks > ==================== > Sakhraoui Taoufik > Phd student, LMCN > Monastir, >? Tunisia > ==================== -- ******************************************************** - 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> _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130604/1a6821c4/attachment.html
