[DFTB-Plus-User] waveplot

[Raha khalili]

Hello Ben,

I really appreciate your kind helping.

With all my best regards,
Raha

On Wed, Aug 3, 2016 at 3:19 AM, Ben Hourahine <
benjamin.hourahine at strath.ac.uk> wrote:

> Hello Raha,
>
> For a spin free system, the HOMO level is the number of valence
> electrons divided by 2. detailed.out list the 'Nr. of electrons (up):'
> but in band.out you can see the fillings for the states.
>
> Regards
>
> Ben
>
> On 02/08/16 19:17, Raha khalili wrote:
> > 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
> > <mailto: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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> >     >
> >
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
> >     >
> >
> >     --
> >
> >           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
> >     <mailto:benjamin.hourahine at strath.ac.uk>
> >
> >     2013/14 THE Awards Entrepreneurial University of the Year
> >           2012/13 THE Awards UK University of the Year
> >
> >        The University of Strathclyde is a charitable body,
> >             registered in Scotland, number SC015263
> >     _______________________________________________
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> >
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
> >
> >
> >
> >
> > --
> > Khadijeh Khalili
> > Nanotechnology group, Physics department, university of Mazandaran
> > Babolsar, Iran
> >
> >
> > _______________________________________________
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> >
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
> >
>
> --
>       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
>
> 2013/14 THE Awards Entrepreneurial University of the Year
>       2012/13 THE Awards UK University of the Year
>
>    The University of Strathclyde is a charitable body,
>         registered in Scotland, number SC015263
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>



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