[Wien] Optical Properties

[alpa dashora]

1. In case.inop:

in first line, give some kpoints like, 400 or more

use first line as :
400 1

2. in case.injoint:
in first line, give band index of valence band maximum
as

1   1504    500 (give the correct No.)

rgds,


On Fri, Mar 8, 2013 at 10:01 AM, Choudhary,Kamal <spicykamal at ufl.edu> wrote:

>  Hi
>
>  I am trying to reproduce the optical properties of ytrium alumunium
> garnet as published in Xu, Y.N., Chen, Y., et al., Phys. Rev. B 65,
> 235105 (2002) with WIEN2k. After doing a gamma point calculation for 160
> atoms, I got nice density of states, but my optical properties doesn't seem
> to be good. I used the following input files:
> 1) case.inop
>  1 1 number of k-points, first k-point
> -5.0 2.0 energy window for matrix elements
> 1 number of cases (see choices)
> 1 Re <x><x>
> OFF write unsymmetrized matrix elements to file?
>
>  2) case.injoint
>   1  1504 1504              : LOWER,UPPER and (optional) UPPER-VAL
> BANDINDEX
>    0.0000    0.00100   1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
> eV                            : output units  eV / ryd  / cm-1
>      6                        : SWITCH
>      2                        : NUMBER OF COLUMNS
>    0.1  0.1  0.3              : BROADENING (FOR DRUDE MODEL - switch 6,7 -
> ONLY)
>
>
>   3)case.inkram
>   0.1    Gamma: broadening of interband spectrum
>   0.0    energy shift (scissors operator)
>   0      add intraband contributions? yes/no: 1/0
>  0.0   plasma frequencies  (from joint, opt 6)
>   0.20   Gammas for Drude terms
>
>  But, in the outputjoin files and epsilon files I am getting Re(eps) 1
> and Im(eps) zero, which shouldn't be:
> ==================================================
>   Plasma frequencies:
>
>         w_p_xx    [eV]
>
>         0.0000
> #  Energy  [eV]   Im(eps)xx      Re(eps)xx
>
>       0.013606   0.000000E+00   0.100000E+01
>      0.027211   0.000000E+00   0.100000E+01
>      0.040817   0.000000E+00   0.100000E+01
>      0.054423   0.000000E+00   0.100000E+01
>      0.068028   0.000000E+00   0.100000E+01
>      0.081634   0.000000E+00   0.100000E+01
>      0.095240   0.000000E+00   0.100000E+01
>      0.108846   0.000000E+00   0.100000E+01
>      0.122451   0.000000E+00   0.100000E+01
>      0.136057   0.000000E+00   0.100000E+01
>      0.149663   0.000000E+00   0.100000E+01
>  ============================================
>
>  I tried  both swith 4 and 6 in injoint files leading to same result.
>  Could anyone please tell me where am I doing mistake?
>
>  Best Regards
>  Kamal Choudhary
>
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>
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