Optical Dielectric Tensor with HSE

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


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Eugene
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Posts: 11
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Optical Dielectric Tensor with HSE

#1 Post by Eugene » Tue Oct 20, 2015 10:33 pm

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

support_vasp
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Re: Optical Dielectric Tensor with HSE

#2 Post by support_vasp » Thu Sep 12, 2024 7:50 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


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