List of hybrid functionals: Difference between revisions

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  {{TAG|GGA}} = PE
  {{TAG|GGA}} = PE


*B3LYP
*B3LYP{{cite|stephens:jpc:94}}
  {{TAG|LHFCALC}} = .TRUE.  
  {{TAG|LHFCALC}} = .TRUE.  
  {{TAG|GGA}}    = B3  
  {{TAG|GGA}}    = B3  

Revision as of 09:46, 7 April 2022

A certain number of hybrid functionals are available in VASP. How to select an hybrid functional in the INCAR file is shown below for a certain number of them, including examples with Libxc.

LHFCALC  = .TRUE.
HFSCREEN = 0.3 
with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0 and ALDAC=1.0, and using the PBE POTCAR files or with the following additional entry:
GGA = PE

LHFCALC  = .TRUE.
HFSCREEN = 0.2 
with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0 and ALDAC=1.0, and using the PBE POTCAR files or with the following additional entry:
GGA = PE

  • PBE0
LHFCALC = .TRUE.
with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0 and ALDAC=1.0, and using the PBE POTCAR files or with the following additional entry:
GGA = PE
LHFCALC = .TRUE. 
GGA     = B3 
AEXX    = 0.2
AGGAX   = 0.72 
AGGAC   = 0.81 
ALDAC   = 0.19
and using PBE POTCAR files.
  • Hartree-Fock
LHFCALC = .TRUE. 
AEXX    = 1.0
ALDAC   = 0.0 
AGGAC   = 0.0
with the default values AGGAX=1-AEXX=0.0, and using the PBE POTCAR files.

Examples that use this tag

References


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