[Wien] kram NaN output

Roberto Iglesias roberto.iglesias at psi.ch
Tue Oct 17 14:32:37 CEST 2006


Hi!

Following up my previous post this morning, I got a case.jointup file with only non-zero values corresponding 
to the interval between the emin and emax energies I had written in case.injoint. I suppose this is as it 
should be.
Then I've tried to run KRAM. For that purpose, I used the following case.inkram file:

-----------------------------------------------------------------------
   0.1    Gamma: broadening of interband spectrum
   0.0    energy shift (scissors operator)
   0      add intraband contributions? yes/no: 1/0
  12.60   plasma frequencies  (from joint, opt 6)
   0.20   Gammas for Drude terms
-----------------------------------------------------------------------

I executed x kram -up and everything seemed to be fine. But, to my surprise, the files case.epsilonup, 
case.sigmakup, case.refractionup, case.reflectivityup, case.absorpup, and case.elossup, all have NaN column 
values for all energies. Not to mention case.sumrules, which is empty.
I've been searching through the mailing list, but have not found anything similar posted before. Any 
suggestion is welcome.

Regards

Roberto



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