[Pw_forum] RE : how to calculate magnetic moment on each atoms

[BARRETEAU Cyrille]

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

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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 
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Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ 
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-------- Message d'origine--------
De: pw_forum-bounces at pwscf.org de la part de patriot pershing
Date: mer. 05/10/2011 09:06
À: 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

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