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Why are there two components of phase factors in PROCAR?

Posted: Fri Jun 18, 2010 7:32 am
by quantumncyu
The first few lines of PROCAR obtained by running VASP with

ISPIN = 2
LORBIT = 2

in the INCAR are listed below.

------PROCAR starts here-----------
PROCAR lm decomposed + phase factor
# of k-points: 154 # of bands: 60 # of ions: 8

k-point 1 : 0.00000000 0.00000000 0.00000000 weight = 0.00062500

band 1 # energy -20.50592563 # occ. 2.00000000

ion s py pz px dxy dyz dz2 dxz dx2 tot
1 0.022 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.022
2 0.022 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.022
3 0.095 0.001 0.000 0.004 0.000 0.000 0.001 0.000 0.000 0.102
4 0.095 0.006 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.102
5 0.095 0.001 0.000 0.004 0.000 0.000 0.001 0.000 0.000 0.102
6 0.095 0.001 0.000 0.004 0.000 0.000 0.001 0.000 0.000 0.102
7 0.095 0.006 0.000 0.000 0.000 0.000 0.001 0.000 0.000 0.102
8 0.095 0.001 0.000 0.004 0.000 0.000 0.001 0.000 0.000 0.102
tot 0.615 0.017 0.000 0.017 0.000 0.000 0.008 0.000 0.000 0.658
ion s py pz px dxy dyz dz2 dxz dx2
1 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
1 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
2 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
3 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
5 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
6 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
7 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
--------PROCAR ends here-------------------------

Question:
Why are there two components of phase factors for each orbital of each atom? Could some one point me to the references about this question, please?

Thank you.

Tsung-Lung Li

Why are there two components of phase factors in PROCAR?

Posted: Tue Jun 29, 2010 2:25 pm
by admin
please have a look in the online manual, the lines correspond to the real and imaginary part of the phase factors.
[ Edited Tue Jun 29 2010, 04:30PM ]