LIBXC1 Pn: Difference between revisions

Revision as of 14:12, 5 January 2022

Description: LIBXC1_Pn and LIBXC2_Pn, where $n=1, 2, ...$ allow to specify the values of the parameters in functionals implemented in Libxc called with LIBXC1 and LIBXC2, respectively.

For many functionals implemented in Libxc it is possible to specify parameters if one does not want to use the default ones. If a functional from Libxc has parameters that can be modified, then they are listed below "Parameters of Libxc functionals:" as P $n$ ( $n=1, 2, ...$ ) in OUTCAR.

An example is given below for the GGA PBE functional ^[1] for which one wants to modify the parameters $\mu$ in exchange and $\beta$ in correlation.

PBE

GGA = LIBXC
LIBXC1 = 101
LIBXC2 = 130
LIBXC1_P2 = 0.12345679
LIBXC2_P1 = 0.046

↑ J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).

[perdew:prl:1996-1] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).

[1]

@@ Line 6: / Line 6: @@
 For many functionals implemented in Libxc it is possible to specify parameters if one does not want to use the default ones. If a functional from Libxc has parameters that can be modified, then they are listed below "Parameters of Libxc functionals:" as P<math>n</math> (<math>n=1, 2, ...</math>) in {{FILE|OUTCAR}}.
-An example is given below for the GGA PBE functional {{cite|perdew:prl:1996}} for which one wants to modify the parameters <math>d</math>
+An example is given below for the GGA PBE functional {{cite|perdew:prl:1996}} for which one wants to modify the parameters <math>\mu</math> in exchange and <math>\beta</math> in correlation.
 *PBE