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

[patriot pershing]

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
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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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