PROCAR with Spin-Orbit

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wbutler · #1 Post by **wbutler** » Mon Feb 06, 2006 3:58 am

The guide does not tell (so far as I can determine) how to interpret the PROCAR file for LSORBIT=.TRUE.
With Spin-Orbit on, I am guessing that PROCAR contains the up-up, up-down, down-up, and down-down projections of the wave function onto the ions. Is this guess correct, if so is the order correct?

Alternatively, can anyone tell me where it is calculated?

Thanks for your help.

#2 Post by **admin** » Tue Feb 07, 2006 11:14 am

you are right

wbutler · #3 Post by **wbutler** » Wed Jun 21, 2006 2:31 am

Dear Head Admin,

Thanks for your advice indicating that my guess was correct regarding the meaning of the PROCAR files with LSORBIT=.TRUE.

However, I am still confused. The first component (that I assumed was the up-up projection) is always positive. However, the other three including the last which I assumed to be down-down have variable sign whereas I expected positive. Also why are the up-down and down-up projections not complex?

Many thanks for any insight you can give.

Bill Butler

naotodate74 · #4 Post by **naotodate74** » Tue May 15, 2012 7:20 pm

The PROCAR file contains four blocks for each band and k-point.
The first block contains the DOS contributions projected on spherical harmonics centered on the ions (that's why they're always positive), while the remaining 3 blocks contains (I guess) the magnetization components M_x, M_y and M_z.
These components should be referred to the reciprocal lattice vectors.
This is my understanding but I couldn't find detailed informations about that.

rpf · #5 Post by **rpf** » Fri May 23, 2014 10:59 am

Is it correct admin ?