[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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