LIBXC1 Pn: Difference between revisions
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[[LIBXC1_Pn|LIBXC2_P1]] = 0.046 | [[LIBXC1_Pn|LIBXC2_P1]] = 0.046 | ||
Of course, the simpler way to use PBEsol from Libxc is to call it directly with {{TAG|LIBXC1}}=116 and {{TAG| | Of course, the simpler way to use PBEsol from Libxc is to call it directly with {{TAG|LIBXC1}}=116 and {{TAG|LIBXC2}}=133. | ||
[[Category:INCAR]][[Category:XC Functionals]] | [[Category:INCAR]][[Category:XC Functionals]] | ||
Revision as of 08:37, 7 January 2022
LIBXC1_Pn = [real]
Description: LIBXC1_Pn and LIBXC2_Pn, where allow to specify the values of the parameters of functionals implemented in Libxc that are called with LIBXC1 and LIBXC2, respectively.
For many functionals implemented in the library of exchange-correlation functionals Libxc [1][2] it is possible to modify the parameters if one does not want to use the default values. If a functional from Libxc has parameters that can be modified, then they are listed in OUTCAR below "Parameters of Libxc functionals:" as P ().
An example is given below for the GGA PBE functional[3] where the parameters in exchange and in correlation are changed to and to get the PBEsol functional[4].
GGA = LIBXC LIBXC1 = 101 LIBXC2 = 130 LIBXC1_P2 = 0.12345679 LIBXC2_P1 = 0.046
Of course, the simpler way to use PBEsol from Libxc is to call it directly with LIBXC1=116 and LIBXC2=133.
- ↑ 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).
- ↑ 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).