LIBXC1 Pn: Difference between revisions

Revision as of 14:04, 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 Pn (n=1, 2, ...) in OUTCAR.

An example is given below for the GGA PBE ^[1] functional.

PBE

GGA = LIBXC
LIBXC1 = 101
LIBXC2 = 130
LIBXC1_Pn = 0.12345679
LIBXC1_Pn = 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 4: / Line 4: @@
 ----
-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 {{FILE|OUTCAR}}, where the default values are also shown
+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 {{FILE|OUTCAR}}.
-The sum of the fraction of the exact exchange and LDA exchange is always 1.0, and it is not possible to set the amount of LDA exchange indepently. Examples: if {{TAG|AEXX}}=0.25, 1/4 of the exact exchange is used, and 3/4 of the LDA exchange is added. For {{TAG|AEXX}}=0.5, half of the exact exchange is used, and one half of the LDA exchange is added.
+An example is given below for the GGA PBE {{cite|perdew:prl:1996}} functional.
-The amount of LDA correlation included in the hybrid functional can be specified through the {{TAG|ALDAC}}-tag.
+*PBE
+ {{TAG|GGA}} = LIBXC
-The amount of gradient correction to the exchange and the correlation contributions can be set indepently, however (some [[specific_hybrid_functionals|popular hybride functionals]] for instance use only 0.8 of the gradient contribition to the exchange). The GGA flags {{TAG|AGGAX}} and {{TAG|AGGAC}} are only used if GGA is already selected (for LDA type calculations no gradient correction will be added regardless of values is used for {{TAG|AGGAX}} and {{TAG|AGGAC}}).
+ {{TAG|LIBXC1}} = 101
+ [[LIBXC1|LIBXC2]] = 130
-== Related Tags and Sections ==
+ [[LIBXC1_P2|LIBXC1_Pn]] = 0.12345679
-{{TAG|AEXX}},
+ [[LIBXC2_P1|LIBXC1_Pn]] = 0.046
-{{TAG|AGGAX}},
-{{TAG|ALDAC}},
-{{TAG|LHFCALC}},
-[[Hartree-Fock_and_HF/DFT_hybrid_functionals|hybrid functionals]],
-[[specific_hybrid_functionals|settings for specific hybrid functionals]]
-{{sc|AGGAC|Examples|Examples that use this tag}}
-----
-[[The_VASP_Manual|Contents]]
 [[Category:INCAR]][[Category:XC Functionals]][[Category:Hybrids]]