PROCAR format for spin-orbit coupling calcultion
Posted: 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!
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!