LIBMBD K GRID SHIFT: Difference between revisions

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(Created page with "{{DISPLAYTITLE:LIBMBD_K_GRID_SHIFT}} {{TAGDEF|LIBMBD_K_GRID_SHIFT|[integer]|15 (default in libMBD)}} Description: {{TAG|LIBMBD_K_GRID_SHIFT}} is the number of points on the grid of imaginary frequencies used in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_N_OMEGA_GRID}} allows to choose the number of points on the grid of imaginary frequencies used in the library libMBD of many-body disp...")
 
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{{DISPLAYTITLE:LIBMBD_K_GRID_SHIFT}}
{{DISPLAYTITLE:LIBMBD_K_GRID_SHIFT}}
{{TAGDEF|LIBMBD_K_GRID_SHIFT|[integer]|15 (default in libMBD)}}
{{TAGDEF|LIBMBD_K_GRID_SHIFT|[real]|0.5 (default in libMBD)}}


Description: {{TAG|LIBMBD_K_GRID_SHIFT}} is the number of points on the grid of imaginary frequencies used in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}.
Description: {{TAG|LIBMBD_K_GRID_SHIFT}} 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}}.
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----
{{TAG|LIBMBD_N_OMEGA_GRID}} allows to choose the number of points on the grid of imaginary frequencies used in the library libMBD of many-body dispersion methods. The value is internally passed to the libMBD input '''n_omega_grid''' described at the page {{cite|libmbd_input}}.
{{TAG|LIBMBD_K_GRID_SHIFT}} 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}}.
{{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.6.5.0 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]].

Revision as of 13:21, 7 February 2024

LIBMBD_K_GRID_SHIFT = [real]
Default: LIBMBD_K_GRID_SHIFT = 0.5 (default in libMBD) 

Description: LIBMBD_K_GRID_SHIFT 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[1][2][3].


LIBMBD_K_GRID_SHIFT 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 [4].

Important: This feature is available from VASP.6.5.0 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.

Examples that use this tag

References