Convergence problem in HSE06 calculation

[magnon963]

Dear Admin and VASP users,

I am calculating DOS using HSE06 for a 48 atom layered system. Calculations with PBE-PAW converges within 200 steps. But when I switch on HSE, it seems that the convergence (if it can achieve) is very very slow. It would be great help for me if someone can suggest some solution of this problem.

INCAR file:

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 = 350 eV
NELM = 220
NELMIN = 0
NELMDL = -5 # of ELM STEP m
EDIFF = 1E-05 stopping cretiria for ELM

IMIX =1
AMIX = 0.2
BMIX = 0.0001
AMIX_MAG= 0.8
BMIX_MAG= 0.0001
LORBIT = 11

LPLANE = .T
NPAR = 128
NSIM = 1

Ionic Relaxation
NSW = 1
EDIFFG = -1.E-02 stopping-criterion for IOM
ISIF = 3
ISYM = -1
ISPIN = 2
MAGMOM = 48*1.2
IBRION = -1
LCORR = .TRUE.
POTIM = 0.4
VOSKOWN = 1
LVDW = .TRUE.

DOS related values:

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

LHFCALC = .TRUE.
HFSCREEN = 0.20
ALGO = DAMPED
TIME = 0.4
PRECFOCK= N

for KPOINTS:
Automatic mesh
0
Monkhosrst Pack
3 3 1
0. 0. 0.

==========================================

OSZICAR file :
N E dE d eps ncg rms ort
DAV: 1 -0.291190562857E+08 -0.29119E+08 -0.20305E+08 2304 0.471E+01
DAV: 2 -0.303359882865E+08 -0.12169E+07 -0.12164E+07 2304 0.146E+05
DAV: 3 -0.303868686953E+08 -0.50880E+05 -0.50856E+05 2304 0.215E+04
DAV: 4 -0.303902617145E+08 -0.33930E+04 -0.33850E+04 2304 0.423E+03
DAV: 5 -0.303906405251E+08 -0.37881E+03 -0.37812E+03 2304 0.800E+02
SDA: 6 0.137024632915E+06 0.30528E+08 -0.25168E+05 2304 0.629E+05 0.000E+00
DMP: 7 0.111059987605E+06 -0.25965E+05 -0.43452E+05 2304 0.919E+05 0.437E+05
DMP: 8 0.732075899616E+05 -0.37852E+05 -0.36828E+06 2304 0.899E+06 0.563E+05
DMP: 9 0.658799821656E+05 -0.73276E+04 -0.34039E+06 2304 0.844E+06 0.189E+05
DMP: 10 0.489747057716E+05 -0.16905E+05 -0.22680E+06 2304 0.553E+06 0.374E+05
DMP: 11 0.697774107543E+05 0.20803E+05 -0.24532E+06 2304 0.594E+06 0.514E+05
DMP: 12 0.671408439453E+05 -0.26366E+04 -0.23517E+06 2304 0.585E+06 0.668E+04
DMP: 13 0.590968744415E+05 -0.80440E+04 -0.22190E+06 2304 0.547E+06 0.209E+05
DMP: 14 0.555769272786E+05 -0.35199E+04 -0.14135E+06 2304 0.342E+06 0.297E+05
DMP: 15 0.601413754848E+05 0.45644E+04 -0.14713E+06 2304 0.366E+06 0.382E+04
DMP: 16 0.553971148114E+05 -0.47443E+04 -0.13766E+06 2304 0.340E+06 0.116E+05
DMP: 17 0.354457717550E+05 -0.19951E+05 -0.87128E+05 2304 0.198E+06 0.507E+05
DMP: 18 0.390308489701E+05 0.35851E+04 -0.70978E+05 2304 0.176E+06 0.326E+04
====================================================

best regards,
PS

[support_vasp]

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