My Community

Dear VASP admin and users,

I'm facing a strange problem. When I do HSE calculation for a system, PDOS of one element is more than total dos!!!. My system is semiconducting and INCAR for HSE run is as follows:

Start parameter for this run:
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge : 1-file 2-atom 10-const

Electronic Relaxation 1

ENCUT = 500 eV
NELM = 220
NELMIN = 0
NELMDL = -8 # of ELM STEP m
EDIFF = 1E-04 stopping cretiria for ELM

INIMIX = 0
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG= 0.8
BMIX_MAG= 0.0001
LORBIT = 11
LMAXMIX = 4

LPLANE = .T
NPAR = 128
NSIM = 1

Ionic Relaxation
NSW = 100
EDIFFG = -5.E-02 stopping-criterion for IOM
ISIF = 2
ISYM = -1
ISPIN = 2
MAGMOM = 48*3.2 0.2
IBRION = 2
LCORR = .TRUE.
POTIM = 0.4
VOSKOWN = 1
LVDW = .TRUE.
VDW_C6 = 1.75 10.8
VDW_R0 = 1.452 1.52

DOS related values:

SIGMA = 0.01
ISMEAR = -5 broad. in eV, -4-tet -1-fermi 0 gaus
LREAL = AUTO
LWAVE = .F.

DOS related
NEDOS = 2001

LHFCALC = .TRUE.
HFSCREEN = 0.20
#AEXX = 0.20
ALGO = ALL
TIME = 0.4
PRECFOCK= F
===========================================================
If someone has any clue? or any suggestion to solve this problem.

Thanking you.

Best regards,
PS

You don't give the KPOINT, maybe the NEDOS is bigger than your k-mesh.
Attention : I want to ask you a question. When NPAR/=1, can you plot the DOSCAR and PDOSCAR ?

Dear Y. Gao,

Thank you for you reply. But please elaborate "NEDOS is bigger than your k-mesh". Does it mean that NEODS is much denser than Kpoints?
K-mesh is

Automatic mesh
0
Monkhorst Pack
3 3 1
0. 0. 0.

Since I'm doing HSE calculation, I can not use dense K-points mesh for DOS calculation. Is there any way to sort this problem out without increasing Kpoints?

Thank you in advance.
Best regards,
PS