PROCAR format for spin-orbit coupling calcultion

Message

zhzeng · #1 Post by **zhzeng** » Tue Jan 13, 2009 10:37 am

The PROCAR is easy to understand for normal calculation (LORBIT >=10)
For example:
#####################################

band 1 # energy -10.07324454 # occ. 2.00000000

ion s p d tot
1 0.007 0.000 0.000 0.007
.......................................................
tot -0.635 -0.001 0.000 -0.637

band 2 # energy -10.07318409 # occ. 2.00000000

ion s p d tot
1 0.007 0.000 0.000 0.007
..........................................................
tot 0.785 0.001 0.000 0.787
###--#######################################

However, for spin-orbit calculation, the format is very complex.
For example:
#########################################

band 1 # energy -10.07324454 # occ. 2.00000000

ion s p d tot
1 0.007 0.000 0.000 0.007
........................................................
tot 0.219 0.000 0.000 0.219
1 0.004 0.000 0.000 0.004
.........................................................
tot 0.406 0.001 0.000 0.407
1 -0.006 0.000 0.000 -0.006
.........................................................
tot -0.635 -0.001 0.000 -0.637
1 -0.006 0.000 0.000 -0.006
.........................................................
tot -0.635 -0.001 0.000 -0.637

band 2 # energy -10.07318409 # occ. 2.00000000

ion s p d tot
1 0.007 0.000 0.000 0.007
..........................................................
..........................................................
##########################################

I.e. The DOS are decomposed to 4 part for spin-orbit calculation, while there are just one part for normal calculation.

They may be m_x, m_y and m_z and m_tot, but I'm not sure.

So I want to know the mean of each part.
Your helps are greatly appreciated!

Thanks!

#2 Post by **admin** » Fri Jan 23, 2009 4:05 pm

you are correct: the four blocks denote the total partial charge, and the mx my and mz (m=magnetization) contributions to that state