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}}). The functional can consists up to 100 components and for each of them | 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}}). The combined functional can consists up to 100 components, and for each of them a multiplication factor can be set with {{TAG|XC_C}}. | ||
== Examples of {{FILE|INCAR}} == | == Examples of {{FILE|INCAR}} == | ||
* | *Combination consisting of 50% of 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 | ||
*SCAN exchange {{cite|perdew:prl:1996}} combined with PBE correlation{{{{ | *SCAN exchange {{cite|perdew:prl:1996}} combined with PBE correlation{{{{perdew:prl:1996}}}} | ||
{{TAG|XC}} = SCAN_X PBE_C | {{TAG|XC}} = SCAN_X PBE_C | ||
*Combination consisting of 70% of B88{{cite|becke:pra:1988}} and 30% of PBE{{cite|perdew:prl:1996}} for exchange and 100% of LYP for correlation{{{{cite|lee:prb:1988}}}} | |||
{{TAG|XC}} = GGA_X_B88 PBE_C GGA_C_LYP | |||
{{TAG|XC_C}} = 0.7 0.3 1.0 | |||
Revision as of 16:18, 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]). The combined functional can consists up to 100 components, and for each of them a multiplication factor can be set with XC_C.
Examples of INCAR
XC = PE PS XC_C = 0.5 0.5
- SCAN exchange [5] combined with PBE correlation{{{{perdew:prl:1996}}}}
XC = SCAN_X PBE_C
- Combination consisting of 70% of B88[7] and 30% of PBE[5] for exchange and 100% of LYP for correlation{lee:prb:1988}
XC = GGA_X_B88 PBE_C GGA_C_LYP XC_C = 0.7 0.3 1.0
Related tags and articles
XC_C, GGA, METAGGA LIBXC1, LIBXC2, ALDAX, ALDAC, AGGAX, AGGAC
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).
- ↑ A. D. Becke, Density-functional exchange-energy approximation with correct asymptotic behavior, Phys. Rev. A 38, 3098 (1988).