[Wien] drude problem

[Manish Kumar]

Dear WIEN user.



I am confused in adding the intraband contribution (drude term) in optical
conductivity for a metallic case. I am adding the drude contribution by
using switch 6 in case.injoint as shown below-



Case.injoint



    1   82                    : LOWER AND UPPER BANDINDEX

   0.0000    0.00100   1.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd

eV                            : output units  eV / ryd  / cm-1

     6                        : SWITCH

     3                        : NUMBER OF COLUMNS

   0.1  0.1  0.3              : 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



The problem is that I am getting error in running <x kram –so –up> means
case.sigmakup is not built.



This problem is not faced when we do not add the drude contribution. For
that type of calculation, we use switch 4 in case.injoint and then run x
kram –so –up. In this way, we found case.sigmakup file.

I have no confusion in editing case.inkram.



Pleae let me know- How to calculate the optical conductivity with drude
term.



Also the format of *case.jointup* file is different for two switches (4 and
6) in case.injoint. The format using switch 4, we are using it in our
Magneto-optical Kerr effect (MOKE) calculations. But with switch 6, format
is not in accordance with the calculation as it does not contain off
diagonal

Conductivity. Please tell me how to fix this error.



The *format* of the file (*Case.jointup*) using two different switches 4 and
6 is given below-



Case.jointup (*switch 4*).



3                              Vol =     318.5603112039

   Energy  [eV]     Im_eps_xx          Im_eps_zz          Re_eps_xy



      0.00000     0.00000000E+00     0.00000000E+00     0.00000000E+00

      0.01361     0.13600751E+02     0.36724374E+02     0.56273518E+00

      0.02721     0.46922224E+02     0.68534473E+02    -0.13515308E+01

      0.04082     0.88189053E+02     0.93123711E+02     0.24778777E+02

      0.05442     0.30151337E+02     0.36807330E+02     0.59594232E+01

      0.06803     0.28867394E+02     0.20706967E+02     0.42537981E+01

      0.08163     0.38126057E+02     0.17770611E+02     0.20104059E+01

      0.09524     0.53103397E+02     0.21555491E+02     0.13144488E+01

      0.10885     0.37014700E+02     0.26587441E+02     0.35518299E+01

      0.12245     0.25831112E+02     0.22683304E+02     0.16128448E+01

      0.13606     0.23632908E+02     0.22183954E+02     0.12802694E+01

Case.jointup (*switch 6*).



Energy  [eV]   Im(eps)xx      Im(eps)zz      Re(eps)xx

Re(eps)zz



     0.013606   0.195680E+05   0.195503E+05  -0.266136E+04  -0.265896E+04

     0.027211   0.927811E+04   0.926973E+04  -0.252370E+04  -0.252142E+04

     0.040817   0.569466E+04   0.568952E+04  -0.232340E+04  -0.232130E+04

     0.054423   0.384402E+04   0.384055E+04  -0.209102E+04  -0.208913E+04

     0.068028   0.272497E+04   0.272250E+04  -0.185275E+04  -0.185108E+04

     0.081634   0.199333E+04   0.199152E+04  -0.162624E+04  -0.162476E+04

     0.095240   0.149296E+04   0.149161E+04  -0.142090E+04  -0.141961E+04

     0.108846   0.114031E+04   0.113928E+04  -0.124018E+04  -0.123906E+04

     0.122451   0.885990E+03   0.885189E+03  -0.108391E+04  -0.108293E+04

     0.136057   0.699025E+03   0.698393E+03  -0.950072E+03  -0.949212E+03

     0.149663   0.559229E+03   0.558723E+03  -0.835957E+03  -0.835200E+03



With warm regards-



Manish Kumar

Department of Physics

Indian Institute of Technology, Roorkee

Roorkee-247667 (U.A.)
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