[Wien] breaking time reversal symmetry without including Spin-orbit	coupling?
    Hong Jiang 
    jiang at fhi-berlin.mpg.de
       
    Sun Sep 14 14:55:36 CEST 2008
    
    
  
Dear Prof. Blaha and Wien2k users,
This is maybe a silly question: Is it possible to do spin-polarized 
LDA+U calculations without including spin orbit coupling?
What I want to do is to do LDA+U calculations without using any 
symmetry. I generated the struct file without any geometry symmetry, and
then I start the LDA+U calculation with randomly generated Hermitian 
density matrices, but after one SCF cycle, the density matrices become 
time-reversal symmetric    D (m,m) = D(-m, -m).  I am wondering where is 
this symmetry introduced. Any suggestion is highly appreciated.
Best regards,
   Hong
    
    
More information about the Wien
mailing list