How to calculate the dipole correction for dipolar crystal

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Locked
Message
Author
ffdeli
Newbie
Newbie
Posts: 3
Joined: Thu Dec 16, 2010 10:29 pm

How to calculate the dipole correction for dipolar crystal

#1 Post by ffdeli » Mon Jan 31, 2011 2:03 am

Hi all vasp users,

I am trying to calculate the total energy of a dipolar crystal (neutral, triclinic structure, with a net dipole moment). However, it seems all of the IDIPOL=1-4 (1-3 for surface, 4 for isolated molecule) are not suitable for my system. Any suggestions to take into account of the dipole correction for dipolar crystal?

Thanks in advance!

Chen
Last edited by ffdeli on Mon Jan 31, 2011 2:03 am, edited 1 time in total.

support_vasp
Global Moderator
Global Moderator
Posts: 1817
Joined: Mon Nov 18, 2019 11:00 am

Re: How to calculate the dipole correction for dipolar crystal

#2 Post by support_vasp » Thu Sep 12, 2024 8:50 am

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP


Locked