LIBMBD K GRID: Difference between revisions

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{{DISPLAYTITLE:LIBMBD_K_GRID}}
{{DISPLAYTITLE:LIBMBD_K_GRID}}
{{TAGDEF|LIBMBD_K_GRID|[integer array]|determined in libMBD according to the cell shape}}
{{TAGDEF|LIBMBD_K_GRID|[array of three integers]|determined in libMBD according to the cell shape}}


Description: {{TAG|LIBMBD_K_GRID}} is the shift for the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}.
Description: {{TAG|LIBMBD_K_GRID}} sets the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}.
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{{TAG|LIBMBD_K_GRID}} allows to choose a shift for the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods. The value is internally passed to the libMBD input '''k_grid_shift''' described at the page {{cite|libmbd_input}}.
{{TAG|LIBMBD_K_GRID}} allows to choose the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods. The three integers correspond to the number of k-points along the axes of the cell in the reciprocal space. The values are internally passed to the libMBD input '''k_grid''' described at the page {{cite|libmbd_input}}.
{{NB|important| This feature is available from VASP.6.5.0 onwards that needs to be compiled with [[Precompiler_options#-DLIBMBD|-DLIBMBD]].}}
{{NB|important| This feature is available from VASP.6.4.3 onwards that needs to be compiled with [[Precompiler_options#-DLIBMBD|-DLIBMBD]].}}
libMBD is a separate library package that has to be downloaded{{cite|libmbd_2}} and compiled before VASP is compiled with the corresponding [[Precompiler_options#-DLIBMBD|precompiler options]] and [[Makefile.include#LIBMBD_.28optional.29|links to the libraries]].
libMBD is a separate library package that has to be downloaded{{cite|libmbd_2}} and compiled before VASP is compiled with the corresponding [[Precompiler_options#-DLIBMBD|precompiler options]] and [[Makefile.include#LIBMBD_.28optional.29|links to the libraries]].
== Related tags and articles ==
{{TAG|LIBMBD_METHOD}},
{{TAG|LIBMBD_K_GRID_SHIFT}}


{{sc|LIBMBD_K_GRID|Examples|Examples that use this tag}}
{{sc|LIBMBD_K_GRID|Examples|Examples that use this tag}}
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[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]

Latest revision as of 13:59, 19 March 2024

LIBMBD_K_GRID = [array of three integers]
Default: LIBMBD_K_GRID = determined in libMBD according to the cell shape 

Description: LIBMBD_K_GRID sets the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods[1][2][3].


LIBMBD_K_GRID allows to choose the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods. The three integers correspond to the number of k-points along the axes of the cell in the reciprocal space. The values are internally passed to the libMBD input k_grid described at the page [4].

Important: This feature is available from VASP.6.4.3 onwards that needs to be compiled with -DLIBMBD.

libMBD is a separate library package that has to be downloaded[2] and compiled before VASP is compiled with the corresponding precompiler options and links to the libraries.

Related tags and articles

LIBMBD_METHOD, LIBMBD_K_GRID_SHIFT

Examples that use this tag

References