[Pw_forum] spin direction

Peng Chen pchen at ion.chem.utk.edu
Fri Sep 21 06:16:12 CEST 2012

Dear Dr.  Giannozzi,

Thanks for your note! In some afm structures, there is "spin canting" due
to the  Dzyaloshinskii-Moriya interaction. Does noncolinear magnetization
calculation in QE involve spin canting effect?

I also tried to use LDA+U with noncolinear magnetization calculation, but
it only works for lda_plus_u_kind=1. In that case, I don't know what is the
value of Hubbard_J . Whereas, when lda_plus_u_kind=0, the U can be computed
by linear-response method of Cococcioni et al.. So can I consider
lda_plus_u_kind=0 is the same condition as:  lda_plus_u_kind=1 and
 Hubbard_J = 0?

On Thu, Sep 20, 2012 at 3:35 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> On Sep 20, 2012, at 21:15 , Peng Chen wrote:
> > In the Quantum Espresso, can I specify spin direction? E.g, in the
> > unit cell, spins of M1 and M2 are along c direction (spin of M1 is
> > opposite to that of M2), whereas spins of M3 and M4 are in b
> > direction. Can I simulate this magnetic structure in QE?
> yes, it is called "noncolinear magnetization"
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

  Best Regards.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120921/040383ff/attachment.html>

More information about the users mailing list