Constraining the local magnetic moments: Difference between revisions

Revision as of 16:51, 24 August 2016

Description: Constraining the local magnetic moments on NiO in the GGA+U (Dudarev's approach).

INCAR

NiO GGA+U Constr.
  SYSTEM    = "NiO"

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

DOS
  ISMEAR    = -5

Magnetism
  ISPIN     = 2
  I_CONSTRAINED_M = 1
  M_CONSTR = 2 0 0 -2 0 0 6*0
  LAMBDA = 1
  RWIGS = 1.30 0.70 

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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