Constraining the local magnetic moments: Difference between revisions

Revision as of 15:15, 14 March 2017

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.

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

nio_constr.tgz

To the list of examples or to the main page

@@ Line 75: / Line 75: @@
 .5 1.5 1.5
 </pre>
-== Used INCAR Tags ==
-{{TAG|AMIX}}, {{TAG|AMIX_MAG}}, {{TAG|BMIX}}, {{TAG|BMIX_MAG}}, {{TAG|EDIFF}}, {{TAG|ENCUT}}, {{TAG|GGA_COMPAT}}, {{TAG|I_CONSTRAINED_M}}, {{TAG|ISMEAR}},{{TAG|ISPIN}}, {{TAG|ISYM}}, {{TAG|LAMBDA}}, {{TAG|LDAU}}, {{TAG|LDAUJ}}, {{TAG|LDAUL}}, {{TAG|LDAUPRINT}}, {{TAG|LDAUTYPE}}, {{TAG|LDAUU}}, {{TAG|LMAXMIX}}, {{TAG|LORBIT}}, {{TAG|LREAL}}, {{TAG|LSORBIT}}, {{TAG|M_CONSTR}}, {{TAG|NELMIN}}, {{TAG|RWIGS}}, {{TAG|SYSTEM}}
 == Download ==