List of hybrid functionals: Difference between revisions
No edit summary |
No edit summary |
||
| Line 26: | Line 26: | ||
{{TAG|GGA}} = PE | {{TAG|GGA}} = PE | ||
*B3PW91{{cite|becke:jpc:93}} | |||
{{TAG|LHFCALC}} = .TRUE. | |||
{{TAG|AEXX}} = 0.2 | |||
{{TAG|GGA}} = LIBXC | |||
{{TAG|LIBXC1}} = 401 (or HYB_GGA_XC_B3PW91) | |||
:and using PBE {{FILE|POTCAR}} files. | |||
*B3LYP{{cite|stephens:jpc:94}} with VWN3 (or VWN5) for LDA correlation | *B3LYP{{cite|stephens:jpc:94}} with VWN3 (or VWN5) for LDA correlation | ||
Revision as of 11:12, 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
- HSE06[4]
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
References
- ↑ J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
- ↑ J. Heyd and G. E. Scuseria, J. Chem. Phys. 121, 1187 (2004).
- ↑ J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 124, 219906 (2006).
- ↑ A. V. Krukau , O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. 125, 224106 (2006).
- ↑ P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).