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Difference between revisions of "Including the Spin-Orbit Coupling"

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Line 16: Line 16:
 
   NELMIN        = 6
 
   NELMIN        = 6
 
   LSORBIT      = .True.
 
   LSORBIT      = .True.
  LNONCOLLINEAR = .True.
 
  
 
DOS
 
DOS
Line 23: Line 22:
 
Magnetism
 
Magnetism
 
   ISPIN    = 2
 
   ISPIN    = 2
   MAGMOM    = 2 0 0 -2 0 0 6*0  
+
   MAGMOM    = 2 0 0 -2 0 0 6*0
 +
 
 +
Orbital Moment
 +
  LORBMOM = T
  
 
Mixer
 
Mixer

Revision as of 14:10, 28 August 2016

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


  • 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

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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