Macroscopic polarization OUTCAR

Message

ynwu · #1 Post by **ynwu** » Mon Aug 02, 2010 9:17 pm

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!

#2 Post by **admin** » Fri Oct 29, 2010 11:43 am

p[mac] in vasp.5.2.2 only gives the electronic contribution of the polarization. please upgrade tot he latest release of vasp.5.2.

happyer225 · #3 Post by **happyer225** » Tue Nov 23, 2010 1:12 am

[quote="admin"]p[mac] in vasp.5.2.2 only gives the electronic contribution of the polarization. please upgrade tot he latest release of vasp.5.2.[/quote]
Thank you very much! I have the same question as above stated. According to your reply, is it means that it will be ok with vasp5.2?