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Problems for Optical Conductivity!!!
Date: 2008/12/20 16:42
Name: Yen-Hsun Su   <kistic@gmail.com>

Dear Prof. Ozaki, Prof. Kino, and OpenMX users,

I use Cluster calculation to calculate molecular C60.
Both of Dos.fileout and OpticalConductivity.fileout are "on".
Then the *.optical and *.Dos.val were produced.
The " OpticalConductivityMain " was used to produced *.optout.
freqmax (Hartree)= 0.4
freq mech= 1000

After calculating, I found some problems as the following.
1.There are many unknown peaks and absorption in the low frequency region (less than 1.5 eV).
When I try to decrease the Gaussan broad to 0.02 eV in the
OpticalConductivityMain.c , there are many unknown peaks in the low frequency region (less than 1.5 eV) after calculating. These unknown peaks in the low frequency region do not match any different between HOMO-n and LUMO-m.

( In general, the band gap for C60 is ranged from 1.6 eV~2.5eV).(In my *.out, I fond the different for energy between HOMO-0 and LUMO-0 is about 1.7 eV.)

2. There are many unknown peaks in the other region.
The energy of unknown peaks does not matched that of different between HOMO-n and LUMO-m.

Excuse me, would you tell me how to correct these problems?

Thank you very much!
Yen-Hsun Su
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