[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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