List of hybrid functionals: Difference between revisions

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  {{TAG|HFSCREEN}} = 0.2
  {{TAG|HFSCREEN}} = 0.2


:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1.0, and {{TAG|ALDAC}}=1.0.
:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1, and {{TAG|ALDAC}}=1.
</span>
</span>


Line 18: Line 18:
  {{TAG|HFSCREEN}} = 0.3
  {{TAG|HFSCREEN}} = 0.3


:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1.0, and {{TAG|ALDAC}}=1.0.
:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1, and {{TAG|ALDAC}}=1.
</span>
</span>


Line 27: Line 27:
  {{TAG|HFSCREEN}} = 0.2
  {{TAG|HFSCREEN}} = 0.2


:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1.0, and {{TAG|ALDAC}}=1.0.
:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1, and {{TAG|ALDAC}}=1.
</span>
</span>


Line 37: Line 37:
  {{TAG|HFSCREEN}} = 0.75 # Optimal value for solids
  {{TAG|HFSCREEN}} = 0.75 # Optimal value for solids


:with the default values {{TAG|AEXX}}=1.0, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.0, {{TAG|AGGAC}}=1.0, and {{TAG|ALDAC}}=1.0.
:with the default values {{TAG|AEXX}}=1, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0, {{TAG|AGGAC}}=1, and {{TAG|ALDAC}}=1.
</span>
</span>


Line 47: Line 47:
  {{TAG|HFSCREEN}} = 0.91 # Optimal value for the enthalpies of formation of molecules
  {{TAG|HFSCREEN}} = 0.91 # Optimal value for the enthalpies of formation of molecules


:with the default values {{TAG|AEXX}}=1.0, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.0, {{TAG|AGGAC}}=1.0, and {{TAG|ALDAC}}=1.0.
:with the default values {{TAG|AEXX}}=1, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0, {{TAG|AGGAC}}=1, and {{TAG|ALDAC}}=1.
</span>
</span>


Line 56: Line 56:
  {{TAG|GGA}} = PE
  {{TAG|GGA}} = PE


:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1.0, and {{TAG|ALDAC}}=1.0.
:with the default values {{TAG|AEXX}}=0.25, {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.75, {{TAG|AGGAC}}=1, and {{TAG|ALDAC}}=1.


*B3LYP{{cite|stephens:jpc:94}} with VWN3 (or VWN5) for LDA correlation
*B3LYP{{cite|stephens:jpc:94}} with VWN3 (or VWN5) for LDA correlation
Line 84: Line 84:
  {{TAG|METAGGA}} = SCAN
  {{TAG|METAGGA}} = SCAN


:with the default values {{TAG|AEXX}}=0.25, {{TAG|AMGGAX}}=1-{{TAG|AEXX}}=0.75, and {{TAG|AMGGAC}}=1.0.
:with the default values {{TAG|AEXX}}=0.25, {{TAG|AMGGAX}}=1-{{TAG|AEXX}}=0.75, and {{TAG|AMGGAC}}=1.


*Hartree-Fock (no correlation)
*Hartree-Fock (no correlation)
  {{TAG|LHFCALC}} = .TRUE.  
  {{TAG|LHFCALC}} = .TRUE.  
  {{TAG|AEXX}}    = 1.0
  {{TAG|AEXX}}    = 1


:with the default values {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0.0, {{TAG|ALDAC}}=0.0, and {{TAG|AGGAC}}=0.0.
:with the default values {{TAG|AGGAX}}=1-{{TAG|AEXX}}=0, {{TAG|ALDAC}}=0, and {{TAG|AGGAC}}=0.
 
{{NB|mind|Note the default values when {{TAG|LHFCALC}}{{=}}.TRUE.:
*{{TAG|ALDAX}}, {{TAG|AGGAX}} and {{TAG|AMGGAX}} are set to 1-{{TAG|AEXX}}.
*
*{{TAG|ALDAC}}, {{TAG|AGGAC}} and {{TAG|AMGGAC}} are set to 0 if {{TAG|AEXX}}{{=}}1 or to 1 if {{TAG|AEXX}}<math>\neq</math>1.}}


== Related tags and articles ==
== Related tags and articles ==

Revision as of 08:50, 6 March 2024

A certain number of unscreened and screened hybrid functionals are available in VASP, and furthermore if VASP is compiled with the library of exchange-correlation functionals Libxc, then most of the existing hybrid functionals can be used[1]. Examples of INCAR files are shown below. Since VASP.6.4.0 it is possible to use hybrid functionals that mix meta-GGA and Hartree-Fock exchange. Note that it is in general recommended to use the PBE POTCAR files for hybrid functionals.

Range-separated hybrid functionals

LHFCALC = .TRUE.
GGA = PE
HFSCREEN = 0.2
with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1, and ALDAC=1.

LHFCALC = .TRUE.
GGA = PE
HFSCREEN = 0.3
with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1, and ALDAC=1.

LHFCALC = .TRUE.
GGA = PS
HFSCREEN = 0.2
with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1, and ALDAC=1.

LHFCALC = .TRUE.
LRHFCALC = .TRUE.
GGA = CA (or PZ)
HFSCREEN = 0.75 # Optimal value for solids
with the default values AEXX=1, AGGAX=1-AEXX=0, AGGAC=1, and ALDAC=1.

LHFCALC = .TRUE.
LRHFCALC = .TRUE.
GGA = PE
HFSCREEN = 0.91 # Optimal value for the enthalpies of formation of molecules
with the default values AEXX=1, AGGAX=1-AEXX=0, AGGAC=1, and ALDAC=1.

Unscreened hybrid functionals

LHFCALC = .TRUE.
GGA = PE
with the default values AEXX=0.25, AGGAX=1-AEXX=0.75, AGGAC=1, and ALDAC=1.
  • B3LYP[12] 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
with the default value ALDAX=1-AEXX=0.8.
LHFCALC = .TRUE.
GGA = LIBXC
LIBXC1 = HYB_GGA_XC_B3PW91 # or 401
AEXX = 0.2
LHFCALC = .TRUE.
GGA = LIBXC
LIBXC1 = HYB_GGA_XC_B1WC # or 412
AEXX = 0.16
  • SCAN0
LHFCALC = .TRUE.
METAGGA = SCAN
with the default values AEXX=0.25, AMGGAX=1-AEXX=0.75, and AMGGAC=1.
  • Hartree-Fock (no correlation)
LHFCALC = .TRUE. 
AEXX    = 1
with the default values AGGAX=1-AEXX=0, ALDAC=0, and AGGAC=0.


Mind: Note the default values when LHFCALC=.TRUE.:

Related tags and articles

GGA, METAGGA, LIBXC1, LIBXC2, AEXX, ALDAX, ALDAC, AGGAX, AGGAC, AMGGAX, AMGGAC, LHFCALC, HFSCREEN, LRHFCALC, Hybrid functionals: formalism

References