[DFTB-Plus-User] waveplot

Ben Hourahine benjamin.hourahine at strath.ac.uk
Tue Aug 2 01:32:41 CEST 2016

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.



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,
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