Monopole correction

Moderators: jzwanzig, jolafc

Monopole correction

Postby Robin87 » Thu Jun 01, 2017 5:15 pm

Hello,

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.

Best,
Robin
Robin87
 
Posts: 1
Joined: Thu Jun 01, 2017 4:59 pm

Return to Theory

Who is online

Users browsing this forum: No registered users and 1 guest

cron