Macroscopic polarization calculation (LCALCPOL = .TRUE.)
Posted: Wed Aug 04, 2010 6:34 pm
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!