NiO

Description: NiO, an antiferromagnet.

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• INCAR

SYSTEM   = NiO

ISTART   = 0

ISPIN    = 2
MAGMOM   = 2.0 -2.0 2*0 

ENMAX    = 250.0
EDIFF    = 1E-3

ISMEAR   = -5

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

LORBIT   = 11

• KPOINTS

k-points
 0
gamma
 4  4  4 
 0  0  0

• POSCAR

AFM  NiO
 4.17
 1.0 0.5 0.5
 0.5 1.0 0.5
 0.5 0.5 1.0
 2 2
Cartesian
 0.0 0.0 0.0
 1.0 1.0 1.0
 0.5 0.5 0.5
 1.5 1.5 1.5

AMIX, AMIX_MAG, BMIX, BMIX_MAG, EDIFF, ENMAX, ISMEAR, ISPIN, ISTART, LORBIT, MAGMOM, SYSTEM

Download

4_2_NiO.tgz

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