[Wien] Optical conductivity of BCC Fe with (001 ) magnetization direction.

[shouxincui shouxincui]

Dear WIEN2k user,

I am confused in calculating the magneto-optical properties of BCC Fe with (001 ) magnetization direction. 

In our calculation the spectra of refraction coefficient qualitatively agree with the experimental data, and the spectra of imaginary part of the conductivity xy component is also qualitatively agree with the other author¡¯s results. But the spectra of real part of the xy component is not matches with published results. The followings are our input files: case.in1, case.inso and case.in2. 

Please tell me how to correct our results.

 

Fe.in1

======================================================

FFIL        (WFPRI, SUPWF)

  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT

  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)

 0    0.30      0.000 CONT 1

 0   -6.50      0.005 STOP 1

 1    0.30      0.000 CONT 1

 1   -3.97      0.005 STOP 1

 2    0.30      0.010 CONT 1

K-VECTORS FROM UNIT:4   -8.0       1.5      emin/emax window

 

Fe.in2

======================================================

TOT             (TOT,FOR,QTL,EFG,FERMI)

      -9.0      16.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0

TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)

  0 0  4 0  4 4  6 0  6 4

 14.          GMAX

NOFILE        FILE/NOFILE  write recprlist

 

Fe.inso

======================================================

WFFIL

 6  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

 0   -4.97      0.005       atom number,e-lo,de (case.in1), repeat NX times

 0 0 0 0 0                    number of atoms for which SO is switch off; atoms

 

 

 

With warm regards,

 

Haiquan Hu

School of Physics Science & Information Engineering 

Liaocheng University, Shandong Province,China

 

 
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