[Wien] magnetism calculation in Wien2K

Karl Seitz wien2k at yahoo.fr
Mon Dec 10 09:34:35 CET 2007


Dear Pr. Blaha and  Stefaan Cottenier ,

I have questions about magnetism calculation in
WIEN2k. 

     How to distinguish the paramagnetism (PM),
ferromagnetism (FM) and
antiferromagnetism (AFM) of materials, besides the
comparing the
their total energies?
     If the calculated result shows that the system
have magnetic
 moment,
must the material be FM? Do the material have the
possibility of PM ?
     Could we conclude the conclusion of PM for some
materials by the
calculation with WIEN2k?

Thanks for the help !!!



      _____________________________________________________________________________ 
Ne gardez plus qu'une seule adresse mail ! Copiez vos mails vers Yahoo! Mail http://mail.yahoo.fr


More information about the Wien mailing list