[Wien] negative eps-2

[Dr. K. C. Bhamu]

Dear Prof Peter and Gavin,

Following your advice and suggestions mentioned in the various threads on
the list, I have calculated the epsilon. I am getting negative eps-2.  I
used TETRA 101.0 in case.in2/c as adviced by you in my previous query and
on the below thread:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14472.html


*It will not matter too much, but in principle for metals and half-metals
101 is more "save", because with the Blöchl-correction "negative occupation
numbers" could occur, leading to a "negative eps-2".*


What I am getting is :


#

# Lorentzian broadening with gamma= 0.100000  [eV]
# Im(epsilon) shifted by   0.0000   [eV]

*# Intraband contributions added: w_p=   1.510   1.510
1.150#                              Gamma=   0.200   0.200   0.200*
# Energy [eV] Re_eps_xx     Im_eps_xx     Re_eps_yy     Im_eps_yy
Re_eps_zz     Im_eps_zz
#
   0.013610 -0.201480E+02  0.838490E+03 -0.201480E+02  0.838490E+03
-0.199087E+02  0.484367E+03
   0.040820 -0.180346E+02  0.273691E+03 -0.180346E+02  0.273691E+03
-0.187122E+02  0.156363E+03
   0.068030 -0.142530E+02  0.156877E+03 -0.142530E+02  0.156877E+03
-0.165536E+02  0.880908E+02
   0.095240 -0.949469E+01  0.105584E+03 -0.949469E+01  0.105584E+03
-0.137958E+02  0.577159E+02
   0.122450 -0.443380E+01  0.772580E+02 -0.443380E+01  0.772580E+02
-0.107979E+02  0.405795E+02
   0.149660  0.445026E+00  0.600647E+02  0.445026E+00  0.600647E+02
-0.783146E+01  0.298442E+02
   0.176870  0.486222E+01  0.492551E+02  0.486222E+01  0.492551E+02
-0.506177E+01  0.227657E+02
   0.204090  0.866457E+01  0.424997E+02  0.866457E+01  0.424997E+02
-0.256891E+01  0.179847E+02


Could you please tell me why I am getting negative eps-2?

My system is half metal (with -sp calculation) and I am doing -sp+-so
calculations.

I used new joint.f as provided by Prof. Peter on Wien2k_17,1.



Regards

Bhamu
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