[Wien] [SPAM?] how to set spin polarized calculation

dingmingcui dingmingcui at qq.com
Thu Dec 1 14:08:45 CET 2011


Dear all:
         I want to set two equivalent Fe atoms in one unit cell with one spin-up the other spin-down.How can I do this? Should I first set the two equivalent Fe atoms to inequivalent ones? If so,the spacegroup of the system should be changed during the structure generation process,shouldn't it?
         Thanks in advance!
  
 Mingcui Ding
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111201/9097dcdb/attachment-0001.htm>


More information about the Wien mailing list