XC: Difference between revisions
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== Examples of {{FILE|INCAR}} == | == Examples of {{FILE|INCAR}} == | ||
* | *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 | ||
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{{TAG|XC}} = SCAN_X PBE_C | {{TAG|XC}} = SCAN_X PBE_C | ||
* | *70% of B88{{cite|becke:pra:1988}} (from Libxc) and 30% of PBE{{cite|perdew:prl:1996}} (from VASP) for exchange and 100% of LYP for correlation{{cite|lee:prb:1988}} (Libxc) | ||
{{TAG|XC}} = GGA_X_B88 PBE_X GGA_C_LYP | {{TAG|XC}} = GGA_X_B88 PBE_X GGA_C_LYP | ||
{{TAG|XC_C}} = 0.7 0.3 1.0 | {{TAG|XC_C}} = 0.7 0.3 1.0 | ||
Revision as of 19:16, 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) and the functionals implemented in Libxc[1][2][3] (listed on the Libxc website[4]). The combination can consist up to 100 components, and for each of them a multiplication factor can be set with the XC_C tag.
Examples of INCAR
XC = PE PS XC_C = 0.5 0.5
XC = SCAN_X PBE_C
- 70% of B88[7] (from Libxc) and 30% of PBE[5] (from VASP) for exchange and 100% of LYP for correlation[8] (Libxc)
XC = GGA_X_B88 PBE_X 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, AMGGAX, AMGGAC
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 d 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).
- ↑ C. Lee, W. Yang, and R. G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density, Phys. Rev. B 37, 785 (1988).