[DFTB-Plus-User] dipole moment for each atoms in DFTB MD

[Bálint Aradi]

Dear Achyut,

in the standard DFTB2 model, the charge distribution on each atom is 
assumed to be spherically symmetric, so that individual atoms do not 
posses a dipole moment. The total dipole of the system is calculated as

\sum_A q_A R_A

with q_A being the gross charge on atom A and R_A its position.

Best regards,

Bálint


On 7/9/25 5:57 PM, ACHYUT SUBEDI wrote:
> Dear users,
> 
> 
> I am a new user of DFTB+,
> 
> I was wondering if there is any way to calculate and print the atomic 
> dipole moment just like the forces in the atoms, positions and lattice 
> parameters in the aimd performed in DFTB+?
> 
> I would like to look forward to getting a response from you all.
> 
> Thank you!
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.uni-bremen.de/en/lmcqm/b-aradi

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