Constraining the local magnetic moments: Difference between revisions

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  NiO GGA+U Constr.
  NiO GGA+U Constr.
   SYSTEM        = "NiO"
   {{TAGBL|SYSTEM}}       = "NiO"
      
      
  Electronic minimization
  Electronic minimization
   ENCUT        = 450
   {{TAGBL|ENCUT}}         = 450
   EDIFF        = 1E-5
   {{TAGBL|EDIFF}}         = 1E-5
   LORBIT        = 11
   {{TAGBL|LORBIT}}       = 11
   LREAL        = .False.
   {{TAGBL|LREAL}}         = .False.
   ISYM          = -1
   {{TAGBL|ISYM}}         = -1
   NELMIN        = 6
   {{TAGBL|NELMIN}}       = 6
   LSORBIT      = .True.
   {{TAGBL|LSORBIT}}       = .True.
   GGA_COMPAT    = .FALSE.
   {{TAGBL|GGA_COMPAT}}   = .FALSE.
      
      
  DOS
  DOS
   ISMEAR    = -5
   {{TAGBL|ISMEAR}}   = -5
      
      
  Magnetism
  Magnetism
   ISPIN    = 2
   {{TAGBL|ISPIN}}     = 2
   I_CONSTRAINED_M = 1  # direction
   {{TAGBL|I_CONSTRAINED_M}} = 1  # direction
   # I_CONSTRAINED_M = 2  # size and direction
   # {{TAGBL|I_CONSTRAINED_M}} = 2  # size and direction
   M_CONSTR  = 2 0 0 0 -2 0 6*0
   {{TAGBL|M_CONSTR}} = 2 0 0 0 -2 0 6*0
   LAMBDA    = 1
   {{TAGBL|LAMBDA}}   = 1
   RWIGS    = 1.30 0.70  
   {{TAGBL|RWIGS}}     = 1.30 0.70  
      
      
  Orbital moment
  Orbital moment
   LORBMOM   = T
   {{TAGBL|LORBMOM}}  = T
      
      
  Mixer
  Mixer
   AMIX      = 0.2
   {{TAGBL|AMIX}}     = 0.2
   BMIX      = 0.00001
   {{TAGBL|BMIX}}     = 0.00001
   AMIX_MAG  = 0.8
   {{TAGBL|AMIX_MAG}} = 0.8
   BMIX_MAG  = 0.00001
   {{TAGBL|BMIX_MAG}} = 0.00001
      
      
  GGA+U
  GGA+U
   LDAU      = .TRUE.
   {{TAGBL|LDAU}}     = .TRUE.
   LDAUTYPE  = 2
   {{TAGBL|LDAUTYPE}} = 2
   LDAUL    = 2 -1
   {{TAGBL|LDAUL}}     = 2 -1
   LDAUU    = 5.00 0.00
   {{TAGBL|LDAUU}}     = 5.00 0.00
   LDAUJ    = 0.00 0.00
   {{TAGBL|LDAUJ}}     = 0.00 0.00
   LDAUPRINT = 2
   {{TAGBL|LDAUPRINT}} = 2
   LMAXMIX  = 4  
   {{TAGBL|LMAXMIX}}   = 4  
   
   
*{{TAG|KPOINTS}}
*{{TAG|KPOINTS}}

Revision as of 14:13, 14 March 2017

Description: Constraining the local magnetic moments on NiO.

To orientate locally each spin, a penalty energy Ep 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 Ep=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.


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 

k-points
 0
gamma
 4  4  4 
 0  0  0
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

Used INCAR Tags

AMIX, AMIX_MAG, BMIX, BMIX_MAG, EDIFF, ENCUT, GGA_COMPAT, I_CONSTRAINED_M, ISMEAR,ISPIN, ISYM, LAMBDA, LDAU, LDAUJ, LDAUL, LDAUPRINT, LDAUTYPE, LDAUU, LMAXMIX, LORBIT, LREAL, LSORBIT, M_CONSTR, NELMIN, RWIGS, SYSTEM

Download

nio_constr.tgz


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