List of hybrid functionals

A certain number of hybrid functionals are available in VASP. For some of them, it is shown how to specify them in the INCAR file:

• HSE03

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 in the INCAR file:

GGA = PE

• HSE06

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 in the INCAR file:

GGA = PE

• PBE0

LHFCALC = .TRUE.

With the defaults: AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1.0 and ALDAC=1.0

Using PBE POTCAR files or with the following additional entry in the INCAR file:

GGA = PE

• B3LYP

LHFCALC = .TRUE. 
GGA     = B3 
AEXX    = 0.2
AGGAX   = 0.72 
AGGAC   = 0.81 
ALDAC   = 0.19

Using PBE POTCAR files

• Hartree-Fock

LHFCALC = .TRUE. 
AEXX    = 1.0
ALDAC   = 0.0 
AGGAC   = 0.0

With the default: AGGAX=1-AEXX=0.0

Using PBE POTCAR files

Examples that use this tag

References

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