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 {{TAG|GGA}} and {{TAG|METAGGA}} | 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}}. | ||
== Examples of {{FILE|INCAR}} == | == Examples of {{FILE|INCAR}} == | ||
*Mixing consisting of 50% PBE{{cite|perdew:prl:1996}} and 50% of PBEsol{{cite|perdew:prl:2008}} | *Mixing consisting of 50% PBE{{cite|perdew:prl:1996}} and 50% of PBEsol{{cite|perdew:prl:2008}} | ||
{{TAG|XC}} = PE PS | |||
{{TAG|XC_C}} = 0.5 0.5 | |||
*50% PBE{{cite|perdew:prl:1996}} and 50% of PBEsol{{cite|perdew:prl:2008}} | |||
{{TAG|XC}} = PE PS | {{TAG|XC}} = PE PS | ||
{{TAG|XC_C}} = 0.5 0.5 | {{TAG|XC_C}} = 0.5 0.5 | ||
Revision as of 15:38, 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].
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).