My Community

Hi,
I am doing DFPT calculations of the dielectric tensor. In runs perfectly when using PBE functional. However, for PBE with spin-orbit coupling I get

a) Non-symmetric tensor when local field are included
b) Non-diagonal ionic tensor contribution. The crystal is cubic.

The relevant output is

OUTCAR.DFPT.2: MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
OUTCAR.DFPT.2- ------------------------------------------------------
OUTCAR.DFPT.2- 10.164766 -0.381979 0.168283
OUTCAR.DFPT.2- 0.168283 10.164766 -0.381979
OUTCAR.DFPT.2- -0.381979 0.168283 10.164766
OUTCAR.DFPT.2- ------------------------------------------------------


OUTCAR.DFPT.2: MACROSCOPIC STATIC DIELECTRIC TENSOR IONIC CONTRIBUTION
OUTCAR.DFPT.2- ------------------------------------------------------
OUTCAR.DFPT.2- 1.478542 0.082556 -0.038920
OUTCAR.DFPT.2- 0.082556 1.689562 -0.157362
OUTCAR.DFPT.2- -0.038920 -0.157362 1.295708
OUTCAR.DFPT.2- ------------------------------------------------------


And the input file is

ISTART=1 # Ground state obtained in previous calculation
PREC=Accurate
ENCUT = 460 # Maximum ENMAX from POTCAR
ALGO = Fast
ISMEAR = 0
SIGMA = 0.05
ISIF=3
POTIM=0.5
EDIFF = 1E-8
EDIFFG = 1E-5
ISPIN=1
GGA=PE
KSPACING=0.22
LWAVE=.TRUE.
LCHARG=.FALSE.
#Opciones para interaccion spin-orbita
!ISYM = 0 # Swith off symmetry
LSORBIT=.TRUE.
LNONCOLLINEAR = .TRUE.
SAXIS= 0 0 1
GGA_COMPAT=.FALSE.
#For calculation of dielectric constant
LEPSILON= .TRUE.
LPEAD = .TRUE.
IBRION = 8

Thanks in advance
Eduardo Menendez

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