## About the problem of the convergence of HSE06

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VASP001
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Posts: 72
Joined: Tue Oct 27, 2009 2:56 pm
Location: Hefei National Laboratory for Physical Sciences at the Microscale

### About the problem of the convergence of HSE06

About the problem of the convergence of HSE06, the corresponding INCAR is as followed:

SYSTEM= Cr I Cl
NCORE = 6
Startparameter for this run
#NWRITE = 2 LPETIM=.TURE. # write-flag&timer
#INIWAV = 1 # INIWAV, default is 1,only useful when Istart=0
ISTART = 1 #job : 0-new 1-constant cut-off 2-constant cell size/shape.and cutoff read from WAVECAR
ICHARG = 2 #job : 0-from initial wf 1-from CHGCAR 2-atomic charge density , relax/DOS=2 EK=11
LCHARG = .T.
LWAVE = .T.
ISPIN = 2
MAGMOM = 6 6 -6 -6 12*1

######
ISYM = 2 #default 1-US-pp 2-PAW symmetry stuff ON(1 or 2) or OFF(0)
#####

PREC = Normal
#GGA = PE
#VOSKOWN = 1 #when GGA91 used for magnetic calculation
LORBIT = 11
ENCUT = 254 ev

Electronic Relaxation
NELMIN = 6
NELM = 166 # the max number of electronic SC
EDIFF = 1E-05 # stopping-criterion for ELM
LREAL = F # F-reciprocal T-real A-auto
#AMIN = 0.01

Ionic Relaxation
IBRION = -1 # ionic relaxation:0-MD 1-quasi-Newton 2-CG DOS/EK =-1
ISIF = 2
NSW = 0 # DOS/EK=0
EDIFFG = -0.01
POTIM = 0.6

DOS related values
ISMEAR = 0
SIGMA = 0.06
#NBANDS = 128

ALgorithm
ALGO = FAST

#VDW correction
#LVDW = .T.

#spin-orbital interaction
#LSORBIT = .TRUE.
#SAXIS = 0 0 1
#MAGMOM =
#GGA_COMPAT = .FALSE.
#LMAXMIX = 4

#vdw
LVDW = .T.

LHFCALC = .TRUE.
HFSCREEN = 0.2
LMAXFOCK = 4
ALGO = Normal
TIME = 0.6
PRECFOCK = FAST

#LVTOT = .TRUE.
#LVHAR = .T.

The OSZICAR is as followed:

What's the problem ?
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Posts: 2921
Joined: Tue Aug 03, 2004 8:18 am

### Re: About the problem of the convergence of HSE06

Positive total energy indicates that the calculation goes wrong.
It will not recover to "normal" run, therefore it is not necessary
to run large number of electronic steps (166).

jiri.klimes
Newbie
Posts: 1
Joined: Fri Nov 08, 2019 8:21 am

### Re: About the problem of the convergence of HSE06

I'd change ALGO=Fast to IALGO=38 (Davidson) first, if that doesn't work, I'd change mixing as discussed in the manual.
BTW you define ALGO two times in INCAR, once in the middle, second after the HSE tag.

guiyang_huang1
Newbie
Posts: 12
Joined: Tue Nov 12, 2019 7:00 pm

### Re: About the problem of the convergence of HSE06

ALGO=F can not be used for HSE06, although it does not show any warnings according to the vasp manual.

ALGO=N;IMIX=1;AMIX=...., or ALGO=Damped or All should be used. See the vasp wiki.

Using the WAVECAR from GGA calculation (with ISPIN=2 or without ISPIN=2) or HSE06 calculations with less k-point (if it can be converged) as input may be helpful.