Vander waal correction on HSE06 calculation

[raj_sah]

Hi
I am a new user of VASP.
I am trying to use Vander waal correction on HSE06 calculation on MnO2 system.
My calculation without Vander Waal is conveged but not with Vander Waal correction.
Can someone help please?
My INCAR file is as follows
SYSTEM = MnO2
NCORE = 4
KPAR = 1
ALGO = Normal
#PREC = Normal
GGA = PS
LDIPOL = .TRUE.
LUSE_VDW = .TRUE.
AGGAC = 0.0000
IVDW = 11
VDW_S8 = 0.109
VDW_SR = 1.129
ENCUT = 400
#LDIAG = .FALSE.
LHFCALC = .True.
HFSCREEN = 0.2
PRECFOCK = Fast
AEXX = 0.22
ICHARG = 2
ISTART = 0
ISIF = 2
NSW = 0
IBRION = -1
EDIFFG = -0.03
EDIFF = 1E-06
#ISYM = 3
ISMEAR = 0
SIGMA = 0.05
LORBIT = 11
NEDOS = 500
NELM = 200
NELMIN = 2
ADDGRID = .False.
LMIXTAU = .True.
LASPH = .True.
LMAXMIX = 4
LREAL = Auto
LWAVE = .True.
LCHARG = .True.
LVTOT = .False.
ISPIN = 2
MAGMOM = 1*2.8 1*-2.8 2*0.1 2*-0.1

[merzuk.kaltak]

Dear Raj,

It seems you are mixing HSE with the DFT-D3 method of Grimme using the zero-damping function IVDW=11.
On the bottom of the corresponsing DFT-D3 page there is a note concerning mixing this method with Hartree-Fock (HSE contains exact exchange) with a link to recommended parameters and damping functions.
Reading the manual man.pdf of the downloadable tarball dftd3.tgz I found on page 4 section 1.5 that one should use Becke-Johnson (BJ) damping in combination with Hartree-Fock.
This implies IVDW=12 instead of IVDW=11.

I suggest to change this parameter and read the recommended parameters of the dftd3.tgz package carefully.
Best,
Merzuk

[raj_sah]

Thank you very much!