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Dear all,

I switched on “LCALCPOL” for calculating the macroscopic electronic polarization by VASP.5.3.5. The calculation terminated normally. However, there is no electronic dipole moment is given in OUTCAR. You can find my INCAR in the following. Could anyone help check it and find a possible solution? Many thanks in advance!

INCAR:
Electronic minimization
PREC = Normal
GGA = PE
ALGO = Normal
LREAL = auto
EDIFF = 1e-5
ENCUT = 500
NELM = 100

Gimme-3
IVDW = 11

IBRION = 1
EDIFFG = -0.005
ISIF = 2
NSW = 0
SIGMA = 0.005

POTIM=0.12 ; NFREE = 4 ;
LPEAD=.TRUE.
IPEAD= 4
LCALCPOL = .TRUE.

Best,

Fei

Did you run the example (https://www.vasp.at/wiki/index.php/LCALCPOL) and produced the dipole moments?

Thanks for your replying, Dr. martin.schlipf

I did not repeat the example. But I employed the same input files on 20 similar systems, and most of them give the electronic polarization as I want while 5 of them did not. Since there was no error message in the output files, I have no clue what's wrong?

Best,

Fei

Did you check whether all the systems are semiconductors?