Constraining the local magnetic moments

Description: Constraining the local magnetic moments on NiO.

To orientate locally each spin, a penalty energy E_p is added, inversely proportional to the LAMBDA parameter. Thus, the process has to begin with a low LAMBDA, which is increased step by step.

For additional informations, go to the I_CONSTRAINED_M page.

Exercise : Verify the E_p=f(1/LAMBDA) relation by constraining the spin directions. Check the efficiency of the method by constraining only the direction, then the direction and the size of spins.

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• INCAR

NiO GGA+U Constr.
  SYSTEM    = "NiO"

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

DOS
  ISMEAR    = -5

Magnetism
  ISPIN     = 2
  I_CONSTRAINED_M = 1  # direction
  # I_CONSTRAINED_M = 2  # size and direction
  M_CONSTR = 2 0 0 0 -2 0 6*0
  LAMBDA = 1
  RWIGS = 1.30 0.70 

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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