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 -------------- next part -------------- A non-text attachment was scrubbed... Name: not available Type: application/ms-tnef Size: 3179 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20111005/85bc4928/attachment-0001.bin
