Constraining the local magnetic moments: Difference between revisions

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For additional informations, go to the [[I_CONSTRAINED_M|I_CONSTRAINED_M]] page.
For additional informations, go to the [[I_CONSTRAINED_M|I_CONSTRAINED_M]] page.


''<u>Exercise :</u>'' Verify the E<sub>p</sub>=f(1/LAMBDA) relation by constraining the spin directions. Check the efficiency of the method  
''<u>Exercise :</u>'' Verify the E<sub>p</sub>=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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Electronic minimization
Electronic minimization
   ENCUT        = 450
   ENCUT        = 450
   EDIFF        = 1E-6
   EDIFF        = 1E-5
   LORBIT        = 11
   LORBIT        = 11
   LREAL        = .False.
   LREAL        = .False.
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   NELMIN        = 6
   NELMIN        = 6
   LSORBIT      = .True.
   LSORBIT      = .True.
  LNONCOLLINEAR = .True.
   GGA_COMPAT    = .FALSE.
   GGA_COMPAT    = .FALSE.


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   ISPIN    = 2
   ISPIN    = 2
   I_CONSTRAINED_M = 1  # direction
   I_CONSTRAINED_M = 1  # direction
   I_CONSTRAINED_M = 2  # size and direction
   # I_CONSTRAINED_M = 2  # size and direction
   M_CONSTR = 2 0 0 0 -2 0 6*0
   M_CONSTR = 2 0 0 0 -2 0 6*0
   LAMBDA = 1
   LAMBDA = 1
   RWIGS = 1.30 0.70  
   RWIGS = 1.30 0.70  
Orbital moment
  LORBMOM = T


Mixer
Mixer

Revision as of 14:54, 28 August 2016

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.


  • 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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