[DFTB-Plus-User] waveplot

[Raha khalili]

Dear All,

I have done some calculation on a single molecular junction and wanted to
plot HOMO and HOMO-1 charge distribution of the central molecule of my
considered system. As first step I followed the procedure introduced here (
http://www.dftb-plus.info/fileadmin/DFTB-Plus/public/tools/waveplot/howtos/first_steps/html/node1.html).
After doing DFTB+ calculation to find optimized geometry as well as
detailed.xml and Eigenvec.bin files, I used the waveplot input file in the
link. But after visualization of cube files by jmol, I can not see the
charge distribution and only the original structure can be seen.

Here are attached the input files.
Any help is really appreciated.

Kind wishes,
Raha

-- 
Khadijeh Khalili
Nanotechnology group, Physics department, university of Mazandaran
Babolsar, Iran
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