[Wien] Optics with spin-orbit interaction

[Vidya Ravindran]

Dear WIEN-users,

	I am trying to calculate optical properties of a ferromagnetic
system using WIEN2k_03 (Release 18/01/2003). I start with Fe as a test
case. When I do calculation without SO, the Epsilon_2 spectra for up-spin
and down-spin are different.

	However when I include SO, both *.outputjointup and
*.outputjointdn are exactly the same. I am getting the same plasma
frequency for up and down-spin. I will try to describe the procedure that
I followed:

1. I did the calculations upto self-consistency.
2. Incresed the k-mesh.
3. Replaced TOT by FERMI in the 1st line and TETRA by ROOT in 3rd line
   of *.in2c
4. runsp_lapw -so -s lapw1 -e lcore ; to get FERMI weights
5. x opticc -so (-up/-dn) and
6. x joint (-up/-dn)

	I believe that the above-mentioned procedure is correct. I am
unable to understand why I am getting same spectra for up and down spins.
Herewith I have attached *.inso, *.inop and *.injoint files. Could you
kindly look into those files and tell me why I am getting the
same Epsilon_2 spectra for both spin channels?

	Thanking you in advance,

With Regards,
R. Vidya.

****************************************************************
R. Vidya, Ph.D student,                 |
Department of Chemistry                 |Tel: +47 228 55606
University of Oslo, PO Box 1033         |Fax: +47 228 55441/5565
Blindern, N-0315 OSLO, NORWAY           |
Email: ravindran.vidya at kjemi.uio.no     |
URL: http://folk.uio.no/~ravindrv       |
****************************************************************



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WFFIL
 4  1  0                      llmax,ipr,kpot 
 -10.0000   1.50000           emin,emax (output energy window)
   0.  0.  1.                 direction of magnetization (lattice vectors)
 0                            number of atoms for which RLO is added
-------------- next part --------------
    1   23                    : LOWER AND UPPER BANDINDEX
   0.0000    0.00100   2.5000 : EMIN DE EMAX FOR ENERGYGRID IN ryd 
eV                            : output units  eV / ryd  / cm-1
     4                        : SWITCH  
     6                        : NUMBER OF COLUMNS
   0.1  0.1  0.1 0.1 0.1 0.1  : BROADENING (FOR DRUDE MODEL - switch 6,7 - 
ONLY)

SWITCH:

   0...JOINTDOS FOR EACH BAND COMBINATION  
   1...JOINTDOS AS SUM OVER ALL BAND COMBINATIONS
   2...DOS FOR EACH BAND 
   3...DOS AS SUM OVER ALL BANDS
   4...Im(EPSILON)  
   5...Im(EPSILON) for each band combination
   6...INTRABAND contributions
   7...INTRABAND contributions including band analysis
  

-------------- next part --------------
102  1        number of k-points, first k-point 
-5.0 2.5      Emin, Emax for matrix elements
6             number of choices (columns in *outmat) - 0: MME into case.mme
1             Re xx
2             Re yy
3             Re zz
4             Re xy
5             Re xz
6             Re zz
OFF           ON/OFF   writes MME to unit 4

Choices:
1......Re <x><x>
2......Re <y><y>
3......Re <z><z>
4......Re <x><y>
5......Re <x><z>
6......Re <y><z>
7......Im <x><y>
8......Im <x><z>
9......Im <y><z>