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Specific hybrid functionals

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  • 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

LHFCALC  = .TRUE.
HFSCREEN = 0.3 
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

LHFCALC  = .TRUE.
HFSCREEN = 0.2 
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
  • Hartree-Fock
LHFCALC = .TRUE. 
AEXX    = 1.0
ALDAC   = 0.0 
AGGAC   = 0.0
With the default: AGGAX=1-AEXX=0.0

Examples that use this tag

References


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