Calculation of polarization
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Calculation of polarization
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,
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,
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- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: Calculation of polarization
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.
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VASP