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

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(Created page with "Description: Spin-Orbit Coupling (SOC) included in the AFM NiO in the GGA+U (Dudarev's approach). ---- *INCAR <pre> NiO GGA+U AFM SYSTEM = "NiO" Electronic minimization...")
 
Line 8: Line 8:
  
 
Electronic minimization
 
Electronic minimization
   ENCUT     = 300
+
   ENCUT       = 300
   EDIFF     = 1E-4
+
   EDIFF       = 1E-6
   LORBIT   = 11
+
   LORBIT       = 11
   LREAL     = .False.
+
   LREAL       = .False.
   ISTART   = 0
+
   ISTART       = 0
   ISYM   = -1
+
   ISYM     = -1
   NELMIN   = 6
+
   NELMIN     = 6
   LSORBIT = .True.
+
   LSORBIT   = .True.
 
   LNONCOLLINEAR = .True.
 
   LNONCOLLINEAR = .True.
  

Revision as of 16:22, 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
  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     = 8.00 0.00
  LDAUJ     = 0.95 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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