NiO GGA+U: Difference between revisions

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----
----
*{{TAG|INCAR}}
*{{TAG|INCAR}}
<pre>
NiO GGA+U AFM
NiO GGA+U AFM
  {{TAGBL|SYSTEM}}   = "NiO"
  SYSTEM    = "NiO"
   
 
Electronic minimization
Electronic minimization
  {{TAGBL|ENCUT}}     = 450
  ENCUT    = 450
  {{TAGBL|EDIFF}}     = 1E-5
  EDIFF    = 1E-5
  {{TAGBL|LORBIT}}   = 11
  LORBIT    = 11
  {{TAGBL|LREAL}}     = .False.
  LREAL    = .False.
  {{TAGBL|ISTART}}   = 0
  ISTART    = 0
  {{TAGBL|NELMIN}}   = 6
  NELMIN    = 6
   
 
DOS
DOS
  {{TAGBL|ISMEAR}}   = -5
  ISMEAR    = -5
   
 
Magnetism
Magnetism
  {{TAGBL|ISPIN}}     = 2
  ISPIN    = 2
  {{TAGBL|MAGMOM}}   = 2.0 -2.0 2*0.0  
  MAGMOM    = 2.0 -2.0 2*0.0  
     
 
Mixer
Mixer
  {{TAGBL|AMIX}}     = 0.2
  AMIX      = 0.2
  {{TAGBL|BMIX}}     = 0.00001
  BMIX      = 0.00001
  {{TAGBL|AMIX_MAG}} = 0.8
  AMIX_MAG  = 0.8
  {{TAGBL|BMIX_MAG}} = 0.00001
  BMIX_MAG  = 0.00001
     
 
GGA+U
GGA+U
  {{TAGBL|LDAU}}     = .TRUE.
  LDAU      = .TRUE.
  {{TAGBL|LDAUTYPE}} = 2
  LDAUTYPE  = 2
  {{TAGBL|LDAUL}}     = 2 -1
  LDAUL    = 2 -1
  {{TAGBL|LDAUU}}     = 5.00 0.00
  LDAUU    = 5.00 0.00
  {{TAGBL|LDAUJ}}     = 0.00 0.00
  LDAUJ    = 0.00 0.00
  {{TAGBL|LDAUPRINT}} = 2
  LDAUPRINT = 2
  {{TAGBL|LMAXMIX}}   = 4  
  LMAXMIX  = 4  
</pre>


*{{TAG|KPOINTS}}
*{{TAG|KPOINTS}}
Line 70: Line 68:


To check the results obtained with this approach, they can be compared to those determined with a [[NiO HSE06|hybrid]] approach. The magnetic moment for the Ni atoms and the E<sub>g</sub> calculated using this approach are 1.67 &mu;<sub>B</sub> and 3.97 eV respectively.
To check the results obtained with this approach, they can be compared to those determined with a [[NiO HSE06|hybrid]] approach. The magnetic moment for the Ni atoms and the E<sub>g</sub> calculated using this approach are 1.67 &mu;<sub>B</sub> and 3.97 eV respectively.
== Used INCAR Tags ==
{{TAG|AMIX}}, {{TAG|AMIX_MAG}}, {{TAG|BMIX}}, {{TAG|BMIX_MAG}}, {{TAG|EDIFF}}, {{TAG|ENCUT}}, {{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|ISTART}}, {{TAG|LDAU}}, {{TAG|LDAUJ}}, {{TAG|LDAUL}}, {{TAG|LDAUPRINT}}, {{TAG|LDAUTYPE}}, {{TAG|LDAUU}}, {{TAG|LMAXMIX}}, {{TAG|LORBIT}}, {{TAG|LREAL}}, {{TAG|MAGMOM}}, {{TAG|NELMIN}}, {{TAG|SYSTEM}}


== Download ==
== Download ==

Revision as of 11:08, 15 March 2017

Description: Antiferromagnetic (AFM) configuration for NiO in the GGA+Ueff (Dudarev's) approach ; PBE functional

In the Dudarev method, a Hubbard effective parameter Ueff = U - J is used. Concretely, the J value is considered equal to 0, and Ueff = U. For more details read the page on the LDAUTYPE-tag .


Exercise : Study the change of the magnetic moment of Ni atoms and the DOS by varying the Ueff value.


NiO GGA+U AFM
  SYSTEM    = "NiO"
    
Electronic minimization
  ENCUT     = 450
  EDIFF     = 1E-5
  LORBIT    = 11
  LREAL     = .False.
  ISTART    = 0
  NELMIN    = 6
    
DOS
  ISMEAR    = -5
    
Magnetism
  ISPIN     = 2
  MAGMOM    = 2.0 -2.0 2*0.0 
     
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

To check the results obtained with this approach, they can be compared to those determined with a hybrid approach. The magnetic moment for the Ni atoms and the Eg calculated using this approach are 1.67 μB and 3.97 eV respectively.

Download

nio_gga+u.tgz


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