Strange huge dipole moment value
Moderators: Global Moderator, Moderator
-
- Newbie
- Posts: 13
- Joined: Mon Jan 17, 2011 9:43 am
- Location: Pau, France
- Contact:
Strange huge dipole moment value
Hello
I computed IR frequencies at gamma point by finite differences for a molecule in a 15 x 15 x 15 (A) cell. Here is the INCAR :
PREC = Accurate
EDIFF = 1e-6
ENCUT = 500.0
IDIPOL = 4
NSW = 1
IBRION = 5
POTIM = 0.015
NFREE = 2
ISMEAR = 0
SIGMA = 0.05
Looking at dipole moment values for each displacement, I obtain in several cases an huge value of the dipole moment. For example, 71 instead of 2. I tried smaller values of POTIM but it did not fix this issue. The large values of the dipole moment seems not to be correlated to the energy of the structures and they do not involve a specific atom.
Have you got an advice to look at the origin of this strange values ?
I computed IR frequencies at gamma point by finite differences for a molecule in a 15 x 15 x 15 (A) cell. Here is the INCAR :
PREC = Accurate
EDIFF = 1e-6
ENCUT = 500.0
IDIPOL = 4
NSW = 1
IBRION = 5
POTIM = 0.015
NFREE = 2
ISMEAR = 0
SIGMA = 0.05
Looking at dipole moment values for each displacement, I obtain in several cases an huge value of the dipole moment. For example, 71 instead of 2. I tried smaller values of POTIM but it did not fix this issue. The large values of the dipole moment seems not to be correlated to the energy of the structures and they do not involve a specific atom.
Have you got an advice to look at the origin of this strange values ?
Last edited by gVallverdu on Tue Jul 15, 2014 10:42 am, edited 1 time in total.
-
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Strange huge dipole moment value
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