thank you very much 2011/10/5 BARRETEAU Cyrille <cyrille.barreteau at cea.fr>
> > You can use projwfc.x to obtain a lowdin projection onto atomic like > wavefunctions of the electronic density. > You will obtain both local integrated quantities (local charges and > moments) and local density of > states on each atom and orbital. > > cyrille > > ================================================= > Cyrille Barreteau phone : +33 (0)1 69 08 29 51 > CEA Saclay fax : +33 (0)1 69 08 84 46 > IRAMIS, SPCSI, Bat. 462 email cyrille.barreteau at cea.fr > 91191 Gif sur Yvette Cedex > FRANCE > ~~~~~~~~~~~~~~~~~~~~~~~~ > Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ > ================================================== > > > > -------- Message d'origine-------- > De: pw_forum-bounces at pwscf.org de la part de patriot pershing > Date: mer. 05/10/2011 09:06 > ?: Pw_forum at pwscf.org > Objet : [Pw_forum] how to calculate magnetic moment on each atoms > > dear any one: > i have performed scf calculations for Ferromagnetic (FM) and > anti-ferromagnetic (AFM) state of C doped ZnO and i would known how to > calculate the magnetic moment on each atoms in my supercell as well as > electronic charge density for the spin up and down > best regards > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111008/c47e4452/attachment.htm
