[DFTB-Plus-User] Waveplot - CUBEMANIP .different size fragments.

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Tue Oct 16 08:29:41 CEST 2012


On 10/16/2012 07:23 AM, R.Perez Garcia wrote:
> Dear DFTB list,
> I am wondering if any of you did use the cubemanip.py written by prof.
> Aradi? In my system I have two parts and I would like to see what is the
> difference of charge between the whole system and the sum of the two
> independent parts.

 As Jacek already pointed out, you can ignore different atoms, but you
should definitely not ignore any warnings about the different grid
vectors, as that would mean, that you are summing quantities, which
belong to different spatial points.

  Best regards,

  Bálint


-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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