NiO HSE06: Difference between revisions

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Description: Hybrid functional calculation using the HSE06 functional.
Description: Hybrid functional calculation using the HSE06 functional.


It is strongly recommended to start from a converged PBE calculation ([[ISTART|ISTART]] = 1) before beginning with a DFT+HF method. For other [[Specific_hybrid_functionals|hybrid functionals]]
It is strongly recommended to start from a converged PBE calculation ([[ISTART|ISTART]] = 1) before beginning with a DFT+HF method. For other [[List_of_hybrid_functionals|hybrid functionals]]


''<u>Exercise :</u>'' Check the values presented [[NiO_GGA+U|here]].
''<u>Exercise :</u>'' Check the values presented [[NiO_GGA+U|here]].
----
----
*{{TAG|INCAR}}
*{{TAG|INCAR}}
<pre>
NiO HSE06 AFM
NiO HSE06 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  
   
 
Hybrid functional
Hybrid functional
  #{{TAGBL|LHFCALC}} = .TRUE.
  #LHFCALC  = .TRUE.
  #{{TAGBL|HFSCREEN}} = 0.2  
  #HFSCREEN = 0.2  
  #{{TAGBL|ALGO}}     = D
  #ALGO    = D
  #{{TAGBL|TIME}}     = 0.4
  #TIME    = 0.4
</pre>


*{{TAG|KPOINTS}}
*{{TAG|KPOINTS}}
Line 61: Line 59:
  1.5 1.5 1.5
  1.5 1.5 1.5
</pre>
</pre>
== Used INCAR Tags ==
{{TAG|ALGO}}, {{TAG|AMIX}}, {{TAG|AMIX_MAG}}, {{TAG|BMIX}}, {{TAG|BMIX_MAG}}, {{TAG|EDIFF}}, {{TAG|ENCUT}}, {{TAG|HFSCREEN}}, {{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|ISTART}}, {{TAG|LHFCALC}}, {{TAG|LORBIT}}, {{TAG|LREAL}}, {{TAG|MAGMOM}}, {{TAG|NELMIN}}, {{TAG|SYSTEM}}, {{TAG|TIME}}


== Download ==
== Download ==
[http://www.vasp.at/vasp-workshop/examples/nio_hse06.tgz nio_hse06.tgz]
[[Media:nio_hse06.tgz| nio_hse06.tgz]]
----
----
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]


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

Latest revision as of 20:09, 14 March 2022

Description: Hybrid functional calculation using the HSE06 functional.

It is strongly recommended to start from a converged PBE calculation (ISTART = 1) before beginning with a DFT+HF method. For other hybrid functionals

Exercise : Check the values presented here.


NiO HSE06 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 
    
Hybrid functional
  #LHFCALC  = .TRUE.
  #HFSCREEN = 0.2 
  #ALGO     = D
  #TIME     = 0.4
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_hse06.tgz