[DFTB-Plus-User] Clarification on warnings requested

Sebastiaan Hermans S.A.H.Hermans at student.tudelft.nl
Thu May 19 22:57:54 CEST 2022


Dear,

Since I last updated DFTB+, I am receiving these warnings:

WARNING!
-> Dipole printed for a charged system : origin dependent quantity
WARNING!
-> Dipole printed for extended system : value printed is not well defined

I am simulating a periodic system containing a copper sheet electrode with a negative charge and a large set of point charges.
Could you help me understand these warnings? Is the last warning to attend me to the self-interaction of the point charges in the periodic system?

Kind regards,
Sebastiaan

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