Macroscopic polarization calculation (LCALCPOL = .TRUE.)
Moderators: Global Moderator, Moderator
Macroscopic polarization calculation (LCALCPOL = .TRUE.)
Sorry for the repeating thread in bugreports.
Dear all,
I am trying to do test of macroscopic polarization test calculation as described in the manual. However, my OUTCAR does not have the following lines from the manual:
Ionic dipole moment: p[ion]=
Total electronic dipole moment: p[elc]=
Instead, I got:
Total macroscopic dipole moment: p[mac]=
What is the problem here?
My INCAR file:
System = NaF
#ISTART = 0
#ICHARG = 11
NSW = 0
IBRION = -1
ISPIN = 1
NELM = 50
ENCUT = 400.0
EDIFF = 1.E-06
ISMEAR = 0
SIGMA = 0.1
LREAL = .FALSE.
LCALCPOL=.TRUE.
PREC = Med
DIPOL = 0.25 0.25 0.25
Thanks!
Dear all,
I am trying to do test of macroscopic polarization test calculation as described in the manual. However, my OUTCAR does not have the following lines from the manual:
Ionic dipole moment: p[ion]=
Total electronic dipole moment: p[elc]=
Instead, I got:
Total macroscopic dipole moment: p[mac]=
What is the problem here?
My INCAR file:
System = NaF
#ISTART = 0
#ICHARG = 11
NSW = 0
IBRION = -1
ISPIN = 1
NELM = 50
ENCUT = 400.0
EDIFF = 1.E-06
ISMEAR = 0
SIGMA = 0.1
LREAL = .FALSE.
LCALCPOL=.TRUE.
PREC = Med
DIPOL = 0.25 0.25 0.25
Thanks!
Last edited by ynwu on Wed Aug 04, 2010 6:34 pm, edited 1 time in total.
-
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Macroscopic polarization calculation (LCALCPOL = .TRUE.)
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