NiO HSE06: Difference between revisions

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.

INCAR

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

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

nio_hse06.tgz

@@ Line 1: / Line 1: @@
 Description: Hybrid functional calculation using the HSE06 functional.
-It is strongly recommended to starting 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]].
 ----
-*INCAR
+*{{TAG|INCAR}}
-<pre>
+ NiO HSE06 AFM
-NiO HSE06 AFM
+   {{TAGBL|SYSTEM}}   = "NiO"
-  SYSTEM   = "NiO"
+ Electronic minimization
+   {{TAGBL|ENCUT}}    = 450
+   {{TAGBL|EDIFF}}    = 1E-5
+   {{TAGBL|LORBIT}}   = 11
+   {{TAGBL|LREAL}}    = .False.
+   {{TAGBL|ISTART}}   = 0
+   {{TAGBL|NELMIN}}   = 6
+ DOS
+   {{TAGBL|ISMEAR}}   = -5
+ Magnetism
+   {{TAGBL|ISPIN}}    = 2
+   {{TAGBL|MAGMOM}}   = 2.0 -2.0 2*0.0
+ Mixer
+   {{TAGBL|AMIX}}     = 0.2
+   {{TAGBL|BMIX}}     = 0.00001
+   {{TAGBL|AMIX_MAG}} = 0.8
+   {{TAGBL|BMIX_MAG}} = 0.00001
+ Hybrid functional
+   #{{TAGBL|LHFCALC}}  = .TRUE.
+   #{{TAGBL|HFSCREEN}} = 0.2
+   #{{TAGBL|ALGO}}     = D
+   #{{TAGBL|TIME}}     = 0.4
-Electronic minimization
+*{{TAG|KPOINTS}}
-  ENCUT    = 450
-  EDIFF    = 1E-4
-  LORBIT   = 11
-  LREAL    = .False.
-  ISTART   = 0
-  NELMIN   = 6
-DOS
-  ISMEAR   = -5
-Magnetism
-  ISPIN    = 2
-  MAGMOM   = 2.0 -2.0 2*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
-</pre>
-*KPOINTS
 <pre>
 k-points
@@ Line 45: / Line 45: @@
 </pre>
-*POSCAR
+*{{TAG|POSCAR}}
 <pre>
 NiO
@@ Line 61: / Line 61: @@
 == Download ==
-[http://www.vasp.at/vasp-workshop/examples/Ni111clean_400eV.tgz Ni111clean_400eV.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]]