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!
Macroscopic polarization OUTCAR
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Macroscopic polarization OUTCAR
Last edited by ynwu on Mon Aug 02, 2010 9:17 pm, edited 1 time in total.
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Macroscopic polarization OUTCAR
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.
Last edited by admin on Fri Oct 29, 2010 11:43 am, edited 1 time in total.
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Macroscopic polarization OUTCAR
[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?
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?
Last edited by happyer225 on Tue Nov 23, 2010 1:12 am, edited 1 time in total.