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Optical Dielectric Tensor with HSE

Posted: Tue Oct 20, 2015 10:33 pm
by Eugene
Hello,

I have persistent VASP crashes trying to calculate an optical dielectric tensor with HSE. OSZICAR shows "imaginary and real dielectric function" then stops. OUTCAR file just stops after "writing wavefunction". Parameters in the INCAR file were changed in various way. Below is one of my INCAR files. PLease let me know how to fix it to get calculated optical dielectric function. Similar runs with PBE were fine. Thank you.

ISMEAR=0
SIGMA=0.2
EDIFF=1.0E-6
PREC=Medium
LREAL=Auto

#RUN PARAMETERS
#IBRION=-1
#NSW=0
#POTIM=0.1

# SPIN AND FUNCTIONAL
ISPIN=1
GGA=PE


ALGO=Exact
TIME=0.2

#HSE
LHFCALC=.TRUE.
HFSCREEN=0.2
PRECFOCK=Fast
NKREDX=2
NKREDY=2

#NPAR=4


#OPTICS
NBANDS=216
LOPTICS=.TRUE.
CSHIFT=0.1
NEDOS=2000

Re: Optical Dielectric Tensor with HSE

Posted: Thu Sep 12, 2024 7:50 am
by support_vasp

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