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. Peng -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120921/040383ff/attachment.htm
