NiO HSE06

Description: Hybrid functional calculation using the HSE06 functional.

It is strongly recommended to start from a converged PBE calculation (ISTART = 1) before beginning with a DFT+HF method. For other hybrid functionals

Exercise : Check the values presented here.

---

• INCAR

NiO HSE06 AFM
  SYSTEM   = "NiO"

Electronic minimization
  ENCUT    = 450
  EDIFF    = 1E-5
  LORBIT   = 11
  LREAL    = .False.
  ISTART   = 0
  NELMIN   = 6

DOS
  ISMEAR   = -5

Magnetism
  ISPIN    = 2
  MAGMOM   = 2.0 -2.0 2*0.0

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

Hybrid functional
  #LHFCALC  = .TRUE.
  #HFSCREEN = 0.2 
  #ALGO     = D
  #TIME     = 0.4

• 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

nio_hse06.tgz

---

To the list of examples or to the main page