[Wien] A question on spin-orbit calculations
Jyoti
ms.jdani at rediffmail.com
Mon May 16 10:05:39 CEST 2011
Dear WIEN2K users and dear Prof. Blaha,
I have a small question regarding spin-orbit calculations. In order to implement spin-orbit effects, one generates a case.inso file after first getting the ususal SREL calculation done. Now,given below is a case.inso file for hcp Hf, generated by using default settings by invoking the command initso_lapw .
WFFIL
4 0 0 llmax,ipr,kpot
-10 1.5 Emin, Emax
0 0 1 h,k,l (direction of magnetization)
1 number of atoms with RLO
1 -2.16 0.002 CONT atom-number, E-param for RLO
0 0 number of atoms without SO, atomnumbers
After running the scf cycle using run_lapw -so command I observed that spin-orbit eigenvalues are written in the scf file. But above the spin-orbit eigenvalues, there is a line saying "0.0 0.0 angle (M,z), angle (M,x) deg", I am not understanding the meaning of
this line in the context of above inso input file. Given below are a few lines from the scf output which show the presence of this line :
0.0 0.0 angle (M,z), angle (M,x) deg
RELATIVISTIC LOs:
on atom 1 e( 1 )= -2.48899999999995
SPIN-ORBIT EIGENVALUES:
K= 0.00000 0.00000 0.00000 1
Could you please share with me the meaning of this line. Thank you very much for your support and time.
Thanks,
With Regards,
Jyoti
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