[Wien] (no subject)
Ghazal Bishal
gh.bishal at gmail.com
Sun Apr 7 21:13:03 CEST 2013
Dear Wien2k users and Developer,
I am trying to calculate the optical properties of fcc Pt with spin
orbit coupling as a sample. For this I have done in the first step the
calculation SO (initialize and initso then run_lapw -so )then I
completed all the steps to start the stage x kram, using the "x kram
-so ." This step has been discontinued and I found the following
message:
Commandline: x kram
Program input is: ""
xx
Energy units: [eV]
Lorentzian broadening with gamma: 0.100000000000000 [eV]
5001 data points
ENERGY INCREMENT: 1.361000000000000E-002
intraband contributions prepared
losmo1 called to perform KK for Im to Re
sum rule 1: Int(sigma)dw NaN
sum rule 2: Int(eloss.w)dw NaN
sum rule 3: Int(eloss/w)dw NaN
KK with broadening done
0.300u 0.040s 0:00.63 53.9% 0+0k 0+0io 0pf+0w
Continue with
I want to know: what this message means and how I can fix this
error. I really need to solve this as I am in the final stage of my
work.
Thank you for your answer in advance. I am very grateful
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