Dear all,
Hope you all are having an excellent week!
I am running non-collinear calculations with LORBIT=2 or 12 to get the projections with the phase factor. My PROCAR file is attached as Figure 1.
I am wondering why I only get one projection block with the phase. Shouldn't I get one for each spin channel (Sx, Sy, Sz)? I dug through the vasp code and in sphpro.F I found the lines as presented in Figure 2.
I'm confused when it says "we just sum over up and down for the non colinear case" cause we have multiple directions of spin channels. Please let me know if I am going about this all wrong.
Thanks in advance!
Best, Uthpala
In the wiki https://cms.mpi.univie.ac.at/wiki/index.php/LORBIT they say that the difference between LORBIT=2 or LORBIT=12 is that RWIGS is required or not. In principle, if you define RWIGS according with your POTCAR you should find exactly the same results for both calculations.
In your calculation, you have just s-electrons because your PAW/pseudopotential contains just s-electrons. For this reason, you have just the s-block. You have the spin along the x-direction https://cms.mpi.univie.ac.at/wiki/index.php/PROCAR
Dear Carmine Autieri ,
Thank you very much for your answer.
This calculation was for SrVO3 so it includes more than the s orbitals.
For colinear spin polarized calculations (ISPIN=2) we get two phase factor blocks for each spin channel.
Best,
Uthpala
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science