[Pw_forum] magnetic moment
tsakhrawi at yahoo.com
Thu Oct 11 16:10:20 CEST 2012
i read that the value of starting magnetization is used to brake the up/dw symmetry in the charge density but when i fix all parameters and i change the values of starting magnetization the value of total magnetization and
the magnetic moment of each atom changes. U can't understand the relation between starting magnetization, total magnetization and the local magnetic moment
there is any adea??
De : Guido Fratesi <fratesi at mater.unimib.it>
À : pw_forum at pwscf.org
Envoyé le : Jeudi 11 octobre 2012 15h21
Objet : Re: [Pw_forum] magnetic moment
> Is there a way to get the magnetic moment
> of each atom in the input cell??
Bearing in mind that partitioning charge among atoms is arbitrary, the
code projwfc.x will do that job by projecting the charge on atomic
wavefunctions. Then, mu=rho_up-rho_dw where rho is the charge on the
atomic wavefunctions of each atom.
PS having a spell-checker installed could be a good idea ;-)
Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy
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