XC: Difference between revisions
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Description: {{TAG|XC}} specifies a combination of exchange-correlation functionals. | Description: {{TAG|XC}} specifies a combination of exchange-correlation functionals. | ||
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A combination of semilocal functionals can be set with the {{TAG|XC}} tag. The functionals that can be combined are the functionals implemented in VASP (listed at {{TAG|GGA}} and {{TAG|METAGGA}}) as well as the functionals implemented in Libxc{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}} (listed on the Libxc website{{cite|libxc_list}}). | A combination of semilocal functionals can be set with the {{TAG|XC}} tag. The functionals that can be combined are the functionals implemented in VASP (listed at {{TAG|GGA}} and {{TAG|METAGGA}}) as well as the functionals implemented in Libxc{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}} (listed on the Libxc website{{cite|libxc_list}}). For each component of the functional, a multiplication factor can be set with {{TAG|XC_C}}. | ||
== Examples of {{FILE|INCAR}} == | == Examples of {{FILE|INCAR}} == | ||
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{{TAG|XC_C}} = 0.5 0.5 | {{TAG|XC_C}} = 0.5 0.5 | ||
* | *SCAN exchange {{cite|perdew:prl:1996}} combined with PBE correlation{{cite|perdew:prl:1996}} | ||
{{TAG|XC}} = | {{TAG|XC}} = SCAN_X PBE_C | ||
{{TAG|XC_C}} = 0.5 0.5 | {{TAG|XC_C}} = 0.5 0.5 | ||
Revision as of 15:54, 29 January 2024
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] (listed on the Libxc website[4]). For each component of the functional, a multiplication factor can be set with XC_C.
Examples of INCAR
XC = PE PS XC_C = 0.5 0.5
XC = SCAN_X PBE_C 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
- ↑ https://libxc.gitlab.io/functionals/
- ↑ a b c J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
- ↑ 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).