[Wien] drude problem

Thu May 25 12:01:05 CEST 2006

Dear Manish
  I was solved this problem when I am there in India, you better to ask N. Singh, because I did for him. I was solved it for MOKE calculation, and we used it successfully. As I remember there is one parameter need to be change then compile it. Anyway I will go back to my notice and write to you in details what to do.
  Best wish 
  Ali Hussain Reshak

Manish Kumar <manishbabu11 at gmail.com> wrote:    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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