# Are these settings for HSEsol accurate enough?

I have conducted HSEsol relaxation on a monolayer unit cell of 3 atoms using VASP, with the settings below :

NCORE = 2

# Self Consistent Calculation step:
ISTART = 0
ICHARG = 2

#Electronic Relaxation:
ENCUT = 600 eV
EDIFF = 1.0E-7
PREC = Accurate
LREAL = .FALSE.
ALGO = Normal
LCHARG = .FALSE.
LWAVE = .FALSE.

#Relaxation:
ISMEAR = 0
SIGMA = 0.05
IBRION = 2
ISIF = 3
NSW = 100
EDIFFG = -0.001
GGA COMPAT = .FALSE.
NBANDS = 24

# Magnetism:
ISPIN= 2
MAGMOM = 1*2.0 2*0.0
LASPH      = .TRUE.
LMAXMIX = 4
VOSKOWN = 1

#Mixer
AMIX     = 0.2
BMIX     = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001

#HSEsol:
GGA = PS
LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK=Fast

K-mesh
0
G
6 6 1


Do you think that these settings are accurate enough to continue with them ? Should I increase PRECFOCK to Normal or No ?

• what do you wish to compute? Convergence tests are normally needed to be sure. That being said, ENCUT/KPOINTS are likely converged geometries. The rest is hard to say – Tristan Maxson Feb 2 at 8:06
• I want to relax my structure for electronic and magnetic properties. Other than ENCUT and KPOINTS, do you that other tags are accurate enough ? – Chi Kou Feb 2 at 10:03
• Most other tags look okay I think. I will provide a quick answer. – Tristan Maxson Feb 2 at 12:52