Use of dipole correction for calculating charged system total energy

[yaz...@gmail.com]

Dear Dr. Naik

May I check with you if it is necessary to add a dipole correction when calculating the total energy of the charged systems? Or is the interaction between the charged defect and the compensating background charge already taken into account in the CoFFEE routine?

Best wishes

Yaze

[Mit Naik]

Dear Yaze,

This interaction is already taken into account in the formalism. 

Best,

Mit

[yaz...@gmail.com]

Great!

Thanks a lot Mit!