Calculation of polarization

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Locked
Message
Author
Iyyapparajan
Newbie
Newbie
Posts: 9
Joined: Fri Feb 28, 2014 11:54 am
License Nr.: 5-1809

Calculation of polarization

#1 Post by Iyyapparajan » Thu Nov 10, 2016 7:02 am

Respected users,
Can any one please tell me the answer if you know for the below query....
I have been calculating polarization after relaxation using berry phase method. I have done the calculation as per the manual guidelines.....
My INCAR is as follows
SYSTEM = TEST
ISTART = 2
PREC = Accurate
ENCUT = 550.00
EDIFF = 1E-6
NSW = 0
ISMEAR = 0 ; SIGMA = 0.1
IBRION = -1 ; POTIM = 0.5
ISPIN = 2
MAGMOM = 11*0 1*10 12*4 36*0
LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = -1 3 2 -1
LDAUU = 0.0 6.0 4.0 0.0
LDAUJ = 0.0 0.0 0.0 0.0
LDAUPRINT = 0
LORBIT = 11
LMAXMIX = 6
NEDOS = 1000
LCALCPOL = .TRUE.
DIPOL = 0 0 0

After the calculation, I have noticed following lines in the OUTCAR........

CALCP: cpu time 1840.63: real time 1236.30

Ionic dipole moment: p[ion]=( -5.58304 -6.34216 -144.54421 ) electrons Angst

Spin resolved dipole moment: p[sp1]=( -2.50842 -4.62308 -5.25532 ) electrons Angst
p[sp2]=( -2.55599 1.65233 6.77168 ) electrons Angst

Total electronic dipole moment: p[elc]=( -5.06441 -2.97075 1.51636 ) electrons Angst

My query is as follows....

what is the formula to calculate the polarization in µC/cm2 from the above output after the polarization calculation ?

Please help if any one knows......

Thank you,

support_vasp
Global Moderator
Global Moderator
Posts: 1817
Joined: Mon Nov 18, 2019 11:00 am

Re: Calculation of polarization

#2 Post by support_vasp » Thu Sep 12, 2024 6:53 am

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


Locked