[DFTB-Plus-User] waveplot

[Raha khalili]

Dear Ben,

Many thanks for your helping. It worked and I can see the orbitals now.
May ask a question that how I can find that the states of 52 and 53 are
related to HOMO and LUMO? Is it related to the number of eigenvalues in
detailed.out file?

Best wishes,
Raha




On Tue, Aug 2, 2016 at 4:02 AM, Ben Hourahine <
benjamin.hourahine at strath.ac.uk> wrote:

> Hello Raha,
>
> How are you opening the cube files? After running your input files, I
> started the jmol console up and then typed
>
> cubefile = "wp-1-1-4-real.cube"
> isovalue = 0.01
> load @cubefile
> isosurface plus @isovalue @cubefile
> isosurface fill translucent
> isosurface minus @{isovalue * -1} @cubefile
> isosurface color red
> isosurface fill translucent
>
> and this seemed to work for what I assume eigenstate 4 (specified in
> PlottedLevels) should look like. You probably should be plotting states
> 52 and 53 for the HOMO and LUMO levels.
>
> Regards
>
> Ben
>
> On 01/08/16 19:24, Raha khalili wrote:
> > 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
> >
> >
> >
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> >
>
> --
>
>       Dr. B. Hourahine, SUPA, Department of Physics,
>     University of Strathclyde, John Anderson Building,
>             107 Rottenrow, Glasgow G4 0NG, UK.
>     +44 141 548 2325, benjamin.hourahine at strath.ac.uk
>
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>       2012/13 THE Awards UK University of the Year
>
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-- 
Khadijeh Khalili
Nanotechnology group, Physics department, university of Mazandaran
Babolsar, Iran
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