Monopole correction

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Monopole correction

Post by Robin87 » Thu Jun 01, 2017 5:15 pm


I have a question concerning the calculation of charged defects with ABINIT. If I specify a charge ABINIT prints the following into the output:

Calculation was performed for a charged system with PBC
You may consider including the monopole correction to the total energy
The correction is to be divided by the dielectric constant
Monopole correction (Ha)= 7.34441552655859E-02
Monopole correction (eV)= 1.99851710120530E+00

What is behind this monopole correction? Is this a Makov-Payne correction or a similar correction?
The only reference I could find were the ABINIT release notes, but these were not very help full.

Thank you for your responses.


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