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

[Torsten Andersen]

Dear Mr. Hu,

are you doing a _complex_ calculation? Magnetism breaks the inversion 
symmetry, so you should have Fe.in1c and Fe.in2c, as far as I know, and 
use runsp_lapw.

Or did I misunderstand you? Then, please, clarify by specifying more 
closely what you are doing.

Best regards,
Torsten Andersen.


shouxincui shouxincui wrote:
> 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
> 
>  <mailto:huhq at lcu.edu.cn> 
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/