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!
calculating NiO slab energy
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siva
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calculating NiO slab energy
Last edited by siva on Tue Oct 18, 2005 5:06 am, edited 1 time in total.
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admin
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calculating NiO slab energy
NiO is a spin-polarized insulator, therefore you HAVE to set
ISPIN = 2
also, use the Bloechl method for BZ integrations.
ISMEAR =-5
ISPIN = 2
also, use the Bloechl method for BZ integrations.
ISMEAR =-5
Last edited by admin on Thu Nov 24, 2005 11:41 am, edited 1 time in total.
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satish2414
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calculating NiO slab energy
How to determine which method of BZ integration to be used for a particular system??
Last edited by satish2414 on Thu Sep 13, 2012 5:48 pm, edited 1 time in total.