List of hybrid functionals

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Revision as of 11:14, 7 April 2022 by Ftran (talk | contribs)

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

LHFCALC  = .TRUE.
GGA = PE
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.

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
  • B3PW91
LHFCALC = .TRUE.
AEXX = 0.2
GGA = LIBXC
LIBXC1 = 401 (or HYB_GGA_XC_B3PW91)
and using PBE POTCAR files.
  • B3LYP[5] with VWN3 (or VWN5) for LDA correlation
LHFCALC = .TRUE. 
GGA     = B3 (or B5)
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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