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Section Hamiltonian::XC
Type integer

Defines the exchange and correlation functionals to be used, specified as a sum of an exchange functional and a correlation functional, or a single exchange-correlation functional (e.g. hyb_gga_xc_pbeh). For more information on the functionals, see Libxc documentation. The list provided here is from libxc 4; if you have linked against a different libxc version, you may have a somewhat different set of available functionals. Note that kinetic-energy functionals are not supported.

The default functional will be selected by Octopus to be consistent with the pseudopotentials you are using. If you are not using pseudopotentials, Octopus cannot determine the functional used to generate the pseudopotential, or the pseudopotential functionals are inconsistent, Octopus will use the following defaults:

1D: lda_x_1d + lda_c_1d_csc
2D: lda_x_2d + lda_c_2d_amgb
3D: lda_x + lda_c_pz_mod


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