XC
XC = Combination of functionals
Description: XC specifies a combination of exchange-correlation functionals.
A combination of semilocal functionals can be set with the XC tag. The functionals that can be combined are the functionals implemented in VASP (listed at GGA and METAGGA) as well as the functionals implemented in Libxc[1][2][3].
Examples of INCAR
XC = PE PS XC_C = 0.5 0.5
XC = PE PS XC_C = 0.5 0.5
Related tags and articles
XC_C, LIBXC1, LIBXC2, ALDAX, ALDAC, AGGAX, AGGAC, GGA, METAGGA
References
- ↑ 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://libxc.gitlab.io
- ↑ a b J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
- ↑ a b J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008).