[Wien] qtl

Yongbin Lee yblee at iastate.edu
Mon Apr 3 18:20:40 CEST 2006


Dear All
 I got a question about local rotation matrix.
How do I have to set the local rotation matrix for 
anti-ferromagnetic case ? Do I still use the magnetic
direction that is defined in *.inso or do I have to use
real magnetic moment direction for local z-axis direction ?

For example, let say I have a Gd hcp metal. 
I have calculated anti-ferromagnetic states 
with SO which defined (0,0,1) as magnetic moment direction.
As a result, One atom has (0, 0, 1) and another has (0,0,-1) 
as the magnetic moment direction. Now I want to run qtl calculation
for m_l dependent DOS. How can I set the local rotation matrix 
for second atom ? Is local z-axis direction (0,0,1) or (0,0,-1)?

 Thank you for your help

Yongbin
 




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