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Including the Spin-Orbit Coupling

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Description: Spin-Orbit Coupling (SOC) included self-consistently

Exercise : Determine the total magnetic moment by adding the orbital moment of the Ni atoms. Change the orientation of spins using the MAGMOM-tag.


  • INCAR
NiO GGA+U SOC
  SYSTEM    = "NiO"

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

DOS
  ISMEAR    = -5

Magnetism
  ISPIN     = 2
  MAGMOM    = 2 0 0 -2 0 0 6*0
  # MAGMOM    = 0 0 2 0 0 -2 6*0

Orbital Moment
  LORBMOM   = T 

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

GGA+U
  LDAU      = .TRUE.
  LDAUTYPE  = 2
  LDAUL     = 2 -1
  LDAUU     = 5.00 0.00
  LDAUJ     = 0.00 0.00
  LDAUPRINT = 2
  LMAXMIX   = 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

4_3_NiO_LSDA+U.tgz


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