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

[SRKC Sharma Yamijala]

Thank you very much.

I have  added the coordinates and the number of atoms to the cube files
manually. It worked properly.

Thanks for your suggession Dr. Nick,
Sincerely,
Sharma.









********************************************************
*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************

On Thu, Mar 5, 2015 at 6:52 PM, Nick Papior Andersen <nickpapior at gmail.com>
wrote:

> 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/
>> *********************************************************
>>
>> _______________________________________________
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>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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>>
>>
>
>
> --
> Kind regards Nick
>
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>
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