[Pw_forum] magnetic moment
fratesi at mater.unimib.it
Thu Oct 11 15:21:27 CEST 2012
> 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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