[Wien] question about case.joint

[Peter Blaha]

>     What I mean is when I set SWITCH to 4 in case.injoint, I can get two
> files: case.joint and case.epsilon. in the head of these files
> 
> Some fields such as "Im_eps_xx" are printed. The values in two files are
> totally different, but the shapes of them are similar. I want to
> 
> ask what is the difference between them. 

case.joint comes from the program joint, case.epsilon from "kram".

Both contain eps2. case.joint contains only the interband transitions and
no broadening. case.epsilon may contain also the intraband transition (metals),
and as stated in the header of case.epsilon, in this file
there is an additional broadening (and maybe a scissors-shift) applied.

# Lorentzian broadening with gamma= 0.100000  [eV]
# Im(epsilon) shifted by   0.0000   [eV]
# No intraband contributions added


>The second question, when I set
> SWITCH to 0 in case.injoint, I get a new case.joint, it is different
> 
> from the one obtained with SWITCH 4, what is the difference between them.
 
Isn't that obvious from the description of the input:

   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


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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