[Pw_forum] calculation of magnetization at each atom site of a super cell
akohlmey at cmm.chem.upenn.edu
Fri Mar 16 11:17:56 CET 2007
On Fri, 16 Mar 2007, Prithwish Nandi wrote:
PN> In PWSCF,is it possible to calculate the contribution by each
PN> atom to the total magnetization of a super cell? If it possible, how
PN> it can be done???
please always search the mailing list for whether the topic you
are interested in has already been discussed (and concluded).
in your case, e.g.,
and the related thread would be appropriate.
PN> Prithwish Nandi
Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
Center for Molecular Modeling -- University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
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