My Community

Hi all.

I have been trying to calculate the low index surface slab energies for NiO.

not sure how the INCAR should be set up:
What is the ISMEAR for this system?
Will LSDA+U affect the accuracy of this system?

[below is the INCAR i'm using at the moment]
**************************************
ISTART =0
ISPIN= 0
ENMAX = 520
EDIFF= 1E-3
ISMEAR= 1
SIGMA = 0.2

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

NSW = 100
POTIM = 0.5
IBRION = 1

LDAU = .TRUE.
LDAUTYPE= 2
LDAUL= 2 -1
LDAUU= 8.0 0.0
LDAUJ= 0.95 0.00
LDAUPRINT = 2
LMAXMIX= 4
************************************
am i missing anything? Thanks in advance!

NiO is a spin-polarized insulator, therefore you HAVE to set
ISPIN = 2
also, use the Bloechl method for BZ integrations.
ISMEAR =-5

How to determine which method of BZ integration to be used for a particular system??