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

[SRKC Sharma Yamijala]

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/
*********************************************************
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