[DFTB-Plus-User] plotting charge transfer and format error in "wfc.3ob-2-1.hsd" file

[Nick Papior Andersen]

I have no idea about cubemanip, but you if you remove all coordinates in
the cube files and substract, then re-add them manually you should be good
to go.
If cubemanip requires coordinates, just add a fake geometry to the cube
file and repeat the above steps. :)

2015-03-05 14:16 GMT+01:00 SRKC Sharma Yamijala <sharmajncasr at gmail.com>:

> Dear DFTB+ community,
>
> I would like to see the charge transferred from a molecule to nanotube. I
> tried to plot this by generating three separate cube files (for combined
> system, molecule and NT). For molecule and NT, I kept the optimized
> coordinates from DFTB ouptut. Though, I am getting the cube files, I am not
> able to use cubemanip as it is complaining against the different number of
> atoms in these files.
>
> Please help me in solving the above problem.
>
> Thanking you,
> sincerely,
> Sharma.
>
> P.S.: I found a format error in "wfc.3ob-2-1.hsd" file. Instead of an
> integer, a floating point number is given for the atomic numbers.
> Correcting to integers allow the code to run smoothly.
>
> Error:
>
>
> ================================================================================
>      WAVEPLOT  0.3
>
> ================================================================================
>
> Interpreting input file 'waveplot_in.hsd'
>
> --------------------------------------------------------------------------------
> ERROR!
> -> Invalid integer value
> Path: waveplot/Basis/C/AtomicNumber
> Line: 19-19 (File: wfc.3ob-2-1.hsd)
>
>
>
>
>
>
>
> ********************************************************
> *Chaitanya Sharma,*
> *Prof. Pati'*s group,
> Chemistry and Physics Materials unit,
> JNCASR, BANGLORE,
> Lab:: (080-2208) 2581, 2809
> https://sites.google.com/site/sharmasrkcyamijala/
> *********************************************************
>
> _______________________________________________
> 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
>
>


-- 
Kind regards Nick
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20150305/d9f51345/attachment-0001.htm>