NiO PBE band gap

[subrata]

Dear All,
I am trying to reproduce the NiO band gap from Fabien Tran's paper

J. Phys. Chem. A, 121, 3318-3325 (2017)

In this paper, the band gap is 0.95 eV (PBE)

However, using all the pseudopotentials and with the same geometry, I am not able to reproduce this data from VASP.

I am seeking your suggestions

Here is my INCAR and POSCAR file

SYSTEM = "NiO"
ISTART=0
ENCUT = 700
EDIFF = 1E-7
LORBIT = 11
ISMEAR = 0
SIGMA = 0.001
ISPIN = 2
MAGMOM = 2.0 -2.0 2*0.0
AMIX = 0.2
BMIX = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001
LEPSILON=.TRUE.
LRPA=.TRUE.
KPAR=4

NiO
4.171
1.0 0.5 0.5
0.5 1.0 0.5
0.5 0.5 1.0
Ni O
2 2
Direct
0.0000000000 0.0000000000 0.0000000000
0.5000000000 0.5000000000 0.5000000000
0.2500000000 0.2500000000 0.2500000000
0.7500000000 0.7500000000 0.7500000000

Thanks
Subrata

[fabien_tran1]

Dear Subrata,

You need to set LASPH=.TRUE. for more accuracy. The pseudopotentials do not seem to be very important: 0.93 eV with (Ni,O) POTCARs and 0.96 eV with (Ni_sv_GW,O_h_GW) POTCARs, which are both very close to 0.95 eV from WIEN2k.