phase factor in PROCAR

Message

brsahu · #1 Post by **brsahu** » Tue Nov 01, 2005 4:40 pm

Dear VASP users,

I want to ask a question about the meaning of the phase factor in PROCAR when
LORBIT=12. For example, the following is a part of PROCAR file for the first
energy level in an isolated Co dimer without spin-orbit coupling.

band 1 # energy -7.66923661 # occ. 2.00000000

ion s py pz px dxy dyz dz2 dxz dx2 tot
1 .052 .000 .016 .000 .000 .000 .464 .000 .000 .532
2 .052 .000 .016 .000 .000 .000 .464 .000 .000 .532
tot .105 .000 .032 .000 .000 .000 .927 .000 .000 1.064
ion s py pz px dxy dyz dz2 dxz dx2
1 .803 .000 .303 .000 .000 .000 1.484 .000 .000
1 -.028 .000 -.010 .000 .000 .000 -.051 .000 .000
2 .803 .000 -.303 .000 .000 .000 1.485 .000 .000
2 -.028 .000 .010 .000 .000 .000 -.051 .000 .000

The first part is the site projected wavefunction character and the second part
shows the phase factors.
1. What is the meaning of the values in phase factors?
2. Why is there two rows for each ion and what is the meaning of each row?

sahu

georg · #2 Post by **georg** » Wed Nov 02, 2005 10:35 pm

Hi Everyone,

I have also posted the very same question earlier (1 page back, "Phase Factors in PROCAR", Thu, July 28, 2005) and have not received any answer yet.

Please, somone, a little help would be very much appreciated here!

Regards

Georg