[DFTB-Plus-User] waveplot

[Ben Hourahine]

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

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