LIBXC1
LIBXC1 = [integer] or [string]
Description: LIBXC1 and LIBXC2 specify the functionals from the library of exchange-correlation functionals Libxc [1][2] that one wants to use.
LIBXC1 and LIBXC2 can be either integers or strings. The available functionals are listed on the Libxc website[3] along with their associated tag and number (e.g., GGA_X_PBE and 101 for PBE exchange). The tag indicates if this is an exchange (X), correlation (C) or exchange-correlation (XC) functional, and to which family it belongs to, namely LDA (LDA or HYB_LDA), GGA (GGA or HYB_GGA) or meta-GGA (MGGA or HYB_MGGA).
The possibilities for LIBXC1 and LIBXC2 are the following:
- Both LIBXC1 and LIBXC2 are specified and correspond to the exchange and correlation functionals, respectively, or the reverse.
- Only LIBXC1 (or LIBXC2) is specified and corresponds to an exchange or exchange-correlation functional. It can also be a correlation functional, but such a calculation without exchange would not make sense.
One has to specify also GGA = LIBXC for LDA, GGA and GGA-based hybrid functionals or METAGGA = LIBXC for meta-GGA functionals (hybrid-based meta-GGA functionals are not yet available in VASP).
Examples of how to specify a Libxc functional in INCAR are given below for the PBE[4], SCAN[5] and PBEh (PBE0)[6] functionals.
- PBE
GGA = LIBXC LIBXC1 = 101 LIBXC2 = 130
or
GGA = LIBXC LIBXC1 = GGA_X_PBE LIBXC2 = GGA_C_PBE
- SCAN
METAGGA = LIBXC LIBXC1 = 263 LIBXC2 = 267
or
METAGGA = LIBXC LIBXC1 = MGGA_X_SCAN LIBXC2 = MGGA_C_SCAN
- PBEh (PBE0)
LHFCALC = .TRUE. AEXX = 0.25 GGA = LIBXC LIBXC1 = 406
or
LHFCALC = .TRUE. AEXX = 0.25 GGA = LIBXC LIBXC1 = HYB_GGA_XC_PBEH
- ↑ M. A. L. Marques, M. J. T. Oliveira, and T. Burnus, Comput. Phys. Commun., 183, 2272 (2012).
- ↑ S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX, 7, 1 (2018).
- ↑ https://www.tddft.org/programs/libxc/]
- ↑ J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
- ↑ J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015).
- ↑ C. Adamo and V. Barone, Phys. Rev. Lett., 110, 6158 (1999).
Related Tags and Sections
AGGAX, AGGAC, ALDAC, LHFCALC, hybrid functionals, settings for specific hybrid functionals