NiO HSE06: Difference between revisions

Revision as of 06:16, 28 February 2017

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

Used INCAR Tags

ALGO, AMIX, AMIX_MAG, BMIX, BMIX_MAG, EDIFF, ENCUT, HFSCREEN, ISMEAR, ISPIN, ISTART, LHFCALC, LORBIT, LREAL, MAGMOM, NELMIN, SYSTEM, TIME

Download

nio_hse06.tgz

To the list of examples or to the main page

@@ Line 5: / Line 5: @@
 ''<u>Exercise :</u>'' Check the values presented [[NiO_GGA+U|here]].
 ----
-*INCAR
+*{{TAG|INCAR}}
 <pre>
 NiO HSE06 AFM
@@ Line 38: / Line 38: @@
 </pre>
-*KPOINTS
+*{{TAG|KPOINTS}}
 <pre>
 k-points
@@ Line 47: / Line 47: @@
 </pre>
-*POSCAR
+*{{TAG|POSCAR}}
 <pre>
 NiO
@@ Line 61: / Line 61: @@
 .5 1.5 1.5
 </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 ==
 [http://www.vasp.at/vasp-workshop/examples/nio_hse06.tgz nio_hse06.tgz]
 ----
 [[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
 [[Category:Examples]]