[Pw_forum] Magnetic moment on each atom
akohlmey at cmm.chem.upenn.edu
Thu Dec 7 04:03:34 CET 2006
On Wed, 6 Dec 2006, Jess Kondor wrote:
JK> Hello, everyone
JK> I am studying the magnetic systems. The code (pwscf) prints absolute and
JK> total magnetization. Is there a way to get the magnetic moment of each atom
JK> in the unit cell?
please see the previous mail about 'local' dipolar moments
in extended systems. as such you only calculate the wavefunction
for the whole system. the very nature of quantum mechanics is
that you cannot put labels on an electrons and attribute
them to individual atoms.
however in principle you should something along the lines of what
you want by partitioning your wavefunction/density around your atoms
and then integrating over each segment (and comparing) the different
results for the alpha and beta (spin) wavefunction. the tricky part
is how to partition the wavefunction.
of course, you'd first have to write a bit of code to do that,
but it should not be tooo difficult...
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
tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425
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