LIBXC1: Difference between revisions
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*Both {{TAGDEF|LIBXC1}} and {{TAGDEF|LIBXC2}} are specified and correspond to the exchange (_X_) and correlation (_C_) functionals, respectively, or the reverse. | *Both {{TAGDEF|LIBXC1}} and {{TAGDEF|LIBXC2}} are specified and correspond to the exchange (_X_) and correlation (_C_) functionals, respectively, or the reverse. | ||
*Only {{TAGDEF|LIBXC1}} (or {{TAGDEF|LIBXC2}}) is specified and corresponds to an exchange (_X_) or exchange-correlation (_XC_) functional. It can also be a correlation (_C_) functional, but such a calculation without exchange would not make sense. Examples of how to specify a Libxc functional in {{FILE|INCAR}} are given below for the PBE. | *Only {{TAGDEF|LIBXC1}} (or {{TAGDEF|LIBXC2}}) is specified and corresponds to an exchange (_X_) or exchange-correlation (_XC_) functional. It can also be a correlation (_C_) functional, but such a calculation without exchange would not make sense. Examples of how to specify a Libxc functional in {{FILE|INCAR}} are given below for the PBE{{cite|perdew:prl:1996}} and SCAN functionals{{cite|sun:prl:2015}}. | ||
*PBE | *PBE | ||
{{TAG|GGA}} = LIBXC | {{TAG|GGA}} = LIBXC | ||
{{TAG|LIBXC1}} = 101 | {{TAG|LIBXC1}} = 101 | ||
Revision as of 09:37, 21 December 2021
LIBXC1 = [integer] or [string]
Description: LIBXC1 and LIBXC2 specify the functionals from the library of exchange-correlation functionals [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] and are essentially of three types: exchange (_X_), correlation (_C_) or exchange-correlation (_XC_). The possibilities for LIBXC1 and LIBXC2 are the following:
- Both LIBXC1 and LIBXC2 are specified and correspond to the exchange (_X_) and correlation (_C_) functionals, respectively, or the reverse.
- Only LIBXC1 (or LIBXC2 ) is specified and corresponds to an exchange (_X_) or exchange-correlation (_XC_) functional. It can also be a correlation (_C_) functional, but such a calculation without exchange would not make sense. Examples of how to specify a Libxc functional in INCAR are given below for the PBE[4] and SCAN functionals.
- PBE
GGA = LIBXC LIBXC1 = 101 LIBXC2 = 130
or
GGA = LIBXC LIBXC1 = GGA_X_PBE LIBXC2 = GGA_C_PBE
- ↑ 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).
Related Tags and Sections
AGGAX, AGGAC, ALDAC, LHFCALC, hybrid functionals, settings for specific hybrid functionals