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I want to calculate the band structure of a 2D material using HSE06. My steps are listed as follows:

(1) PBE calculation to get the initial WAVECAR.
(2) HSE scf calculation:
My INCAR file:

NWRITE = 2
ENCUT = 500
ISPIN = 1
ISTART = 1
ICHARG = 2
EDIFF = 1E-4
NSW = 100
IBRION = 2
ISIF = 2
ISMEAR = 0
SIGMA = 0.1
LHFCALC = .TURE.
HFSCREEN = 0.2
ALGO = ALL
TIME = 0.2
ENCUTFOCK = 0
NKRED = 2

My KPOINTS file:

Automatic mesh
0
Gamma
40 40 1
0 0 0

But I got the following error:


forrtl: error (78): process killed (SIGTERM)
Image PC Routine Line Source
libintlc.so.5 00002AD566C761DA Unknown Unknown Unknown
libifcore.so.5 00002AD5663B355A Unknown Unknown Unknown
libifcore.so.5 00002AD56633E978 Unknown Unknown Unknown
libifcore.so.5 00002AD566349664 Unknown Unknown Unknown
libpthread.so.0 0000003A1760E4C0 Unknown Unknown Unknown
libintlc.so.5 00002AD566C76194 Unknown Unknown Unknown

Stack trace terminated abnormally.

Are there any mistakes in my input files? Any comments are appreciated.

Find your answer at: http://cms.mpi.univie.ac.at/vasp-forum/ ... ?4.6633.10

(read post #1859 by admin)
Good luck!