How to calculate the dipole correction for dipolar crystal
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How to calculate the dipole correction for dipolar crystal
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
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.
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- Global Moderator
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Re: How to calculate the dipole correction for dipolar crystal
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.
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