NiO HSE06

Description: Hybrid functional calculation using the HSE.

For other hybrid functionals

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• INCAR

NiO HSE06 AFM
  SYSTEM   = "NiO"

Electronic minimization
  ENCUT    = 300
  EDIFF    = 1E-4
  LORBIT   = 11
  LREAL   = .False.
  ISTART   = 0
  NELMIN   = 6

DOS
  ISMEAR   = -5

Magnetism
  ISPIN    = 2
  MAGMOM   = 2.0 -2.0 2*0 

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

Hybrid functional
  LHFCALC  = .TRUE.
  HFSCREEN = 0.2 

• KPOINTS

k-points
 0
gamma
 4  4  4 
 0  0  0

• POSCAR

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

Download

Ni111clean_400eV.tgz

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