Re: How to distinguish different spins in band structure by noncollinear DFT with spinorbit coupling ( No.1 ) 
 Date: 2008/02/06 10:35
 Name: T.Ozaki
 Hi,
In the noncollinear calculations, since the quantization axis of spin can vary in space, striclty speaking, saying the spinup and the spindown is meaningless, while it is assumed the quantization axis to be zaxis in the collinear calculations.
What we can see in the PDOS provided by OpenMX is the PDOS projected on the quantization axis of angles calculated from Mulliken populations on each atomic site (the total DOS is projected on the quantization axis calculated by total averaged spin angles).
Since the angle can differ from one site to other sites, the "spinup" and "spindown" PDOSs are just resolved along the quantization axis on each site.
How they are calculated can be found in the technical note http://www.openmxsquare.org/tech_notes/tech21_0/tech21_0.html
Regards,
TO

