Constraining the local magnetic moments: Difference between revisions

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


----
To orientate locally each spin, a penalty energy E<sub>p</sub> is added, inversely proportional to the LAMBDA parameter. Thus, the process has to begin with a low LAMBDA, which is increased step by step.
*INCAR
<pre>
NiO GGA+U Constr.
  SYSTEM    = "NiO"


Electronic minimization
For additional informations, go to the [[I_CONSTRAINED_M|I_CONSTRAINED_M]] page.
  ENCUT        = 300
  EDIFF        = 1E-6
  LORBIT        = 11
  LREAL        = .False.
  ISTART        = 0
  ISYM          = -1
  NELMIN        = 6
  LSORBIT      = .True.
  LNONCOLLINEAR = .True.
  GGA_COMPAT    = .FALSE.


DOS
''<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.
  ISMEAR    = -5


Magnetism
----
  ISPIN    = 2
*{{TAG|INCAR}}
  I_CONSTRAINED_M = 1
  M_CONSTR = 2 0 0 -2 0 0 6*0
  LAMBDA = 1
  RWIGS = 1.30 0.70


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


*POSCAR
*{{TAG|POSCAR}}
<pre>
<pre>
NiO
NiO
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== Download ==
== Download ==
[http://www.vasp.at/vasp-workshop/examples/4_3_NiO_LSDA+U.tgz 4_3_NiO_LSDA+U.tgz]
[[Media:nio_constr.tgz| nio_constr.tgz]]
 
----
----
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]


[[Category:Examples]]
[[Category:Examples]]

Revision as of 15:01, 14 November 2019

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

Download

nio_constr.tgz