Dear Harkishan,
I believe what you are actually trying to calculate is the charge q_i
that one can attribute to each individual atom in the system. At the
end, the overall dipole moment is the sum over all q_i * r_i .
In the manual
https://departments.icmab.es/leem/SIESTA_MATERIAL/Docs/Manuals/siesta-4.0.pdf
you find options to calculate Voronoi, Mulliken or Hirshfeld charges
which are a good starting point for that.
Alternatively, you could calculate the Born-Effective charge, i.e. the
variation of dipole moment upon small spacial variation of an atom.
I hope this might help a bit.
Best,
Lukas
Am 2021-03-19 06:39, schrieb Harkishan Dua:
Dear All,
I have system containing carbon, boron and nitrogen atoms and from
calculations, I have obtained the overall dipole moment of the system.
I wish to know how I can find the individual atom contribution towards
the dipole moment using siesta.
Eagerly waiting for your reply
Regards
Harkishan
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Harkishan Dua
PhD Student
Department of Physics
Assam University, Silchar.
--
SIESTA is supported by the Spanish Research Agency (AEI) and by the European
H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
