Including the Spin-Orbit Coupling: Difference between revisions

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*INCAR
*INCAR
<pre>
<pre>
NiO GGA+U AFM
NiO GGA+U AFM SOC
   SYSTEM    = "NiO"
   SYSTEM    = "NiO"


Line 35: Line 35:
   LDAUTYPE  = 2
   LDAUTYPE  = 2
   LDAUL    = 2 -1
   LDAUL    = 2 -1
   LDAUU    = 8.00 0.00
   LDAUU    = 5.00 0.00
   LDAUJ    = 0.95 0.00
   LDAUJ    = 0.00 0.00
   LDAUPRINT = 2
   LDAUPRINT = 2
   LMAXMIX  = 4  
   LMAXMIX  = 4  

Revision as of 16:30, 24 August 2016

Description: Spin-Orbit Coupling (SOC) included in the AFM NiO in the GGA+U (Dudarev's approach).


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

Electronic minimization
  ENCUT         = 300
  EDIFF         = 1E-6
  LORBIT        = 11
  LREAL         = .False.
  ISTART        = 0
  ISYM          = -1
  NELMIN        = 6
  LSORBIT       = .True.
  LNONCOLLINEAR = .True.

DOS
  ISMEAR    = -5

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

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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