[Wien] JOINT band analysis

[Roberto Iglesias]

Dear all

I'm doing an optics calculation following the steps shown in the corresponding UG section. When I edit 
case.injoint, I've tried to use switch 5 and also switch 0 to get epsilon2 and the JDOS for each band 
combination, respectively. According to the UG, additional files should be created with names such as 
case.Im_eps_xx_1 or case.jdos_1. These are not created in my case. besides, I can see a different 
case.outputjdos files, as compared to the one I obtained when using switch 4. For instance, using switch 0 i 
can read near the top of that file:

   BAND ANALYSIS POSSIBLE:  405 BANDS/BAND COMBINATIONS:  41 files will be written

   CPU - TIME needed:    151.3


#  Energy  [eV]       JDOS              JDOS/E^2


    JOINT DOS OF BANDS :     1    2


and after that all the columns are zero, for all possible band combinations. The only ones that are not zero 
are the last ones, corresponding to the Total JOINT DOS.
Exactly the same thing happens when using switch 5:

   BAND ANALYSIS POSSIBLE:  405 BANDS/BAND COMBINATIONS:  41 files will be written

   CPU - TIME needed:    738.0


#  Energy  [eV]     Im_eps_xx          Im_eps_zz          Re_eps_xy


    DIELECTRIC TENSOR COMPONENTS OF BANDS :     1    2
       0.01361     0.00000000E+00     0.00000000E+00     0.00000000E+00

No traces of the 41 files mentioned and just above the total dielectric tensor components, which are the only 
non-zero values, i have a warning:


    WARNING: more than 20 files per case
   data will be overwritten!



    TOTAL DIELECTRIC TENSOR COMPONENTS:

       0.00000     0.00000000E+00     0.00000000E+00     0.00000000E+00
       0.01361     0.00000000E+00     0.00000000E+00     0.00000000E+00
       0.02721     0.51064113E+01     0.14774907E+01    -0.33102666E-02

Could all this be due to a too low setting for MG in the param.inc file? It is set to 9, which I believe is 
its maximum.

Any ideas about why this is happening are warmly welcome.

Thanks in advance

Kind regards

Roberto


-- 
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Roberto Iglesias
High Temperature Materials Project
Laboratory for Materials Behaviour
Nuclear Energy and Safety Department
OHLD/013
PAUL SCHERRER INSTITUT
CH-5232 Villigen PSI
phone: +41 (0)56 310 54 81
fax:   +41 (0)56 310 35 65
e-mail: roberto.iglesias at psi.ch
Internet: www.psi.ch
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