LIBXC1 Pn: Difference between revisions
No edit summary |
No edit summary |
||
| 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 in {{FILE|OUTCAR}} below "Parameters of Libxc functionals:" as P<math>n</math> (<math>n=1, 2, ...</math>). | 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 in {{FILE|OUTCAR}} below "Parameters of Libxc functionals:" as P<math>n</math> (<math>n=1, 2, ...</math>). | ||
An example is given below for the GGA PBE functional {{cite|perdew:prl:1996}} | An example is given below for the GGA PBE functional {{cite|perdew:prl:1996}} where the parameters <math>\mu</math> in exchange and <math>\beta</math> in correlation are modified in order to get the PBEsol functional {{cite|perdew:prl:2008}}. | ||
*PBE turned into PBEsol | *PBE turned into PBEsol | ||
| Line 14: | Line 14: | ||
[[LIBXC1_Pn|LIBXC1_P2]] = 0.12345679 | [[LIBXC1_Pn|LIBXC1_P2]] = 0.12345679 | ||
[[LIBXC1_Pn|LIBXC2_P1]] = 0.046 | [[LIBXC1_Pn|LIBXC2_P1]] = 0.046 | ||
Of course | |||
[[Category:INCAR]][[Category:XC Functionals]][[Category:Hybrids]] | [[Category:INCAR]][[Category:XC Functionals]][[Category:Hybrids]] | ||
Revision as of 15:05, 5 January 2022
LIBXC1_Pn = [real]
Description: LIBXC1_Pn and LIBXC2_Pn, where 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 in OUTCAR below "Parameters of Libxc functionals:" as P ().
An example is given below for the GGA PBE functional [1] where the parameters in exchange and in correlation are modified in order to get the PBEsol functional [2].
- PBE turned into PBEsol
GGA = LIBXC LIBXC1 = 101 LIBXC2 = 130 LIBXC1_P2 = 0.12345679 LIBXC2_P1 = 0.046
Of course