LIBMBD K GRID SHIFT: Difference between revisions

Latest revision as of 13:57, 19 March 2024

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

Description: LIBMBD_K_GRID_SHIFT sets 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.6.4.3 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.

References

[libmbd_1-1] ttps://libmbd.github.io/

[libmbd_2-2] ttps://github.com/libmbd/libmbd

[hermann:jcp:2023-3] J. Hermann, M. Stöhr, S. Góger, S. Chaudhuri, B. Aradi, R. J. Maurer, and A. Tkatchenko, libMBD: A general-purpose package for scalable quantum many-body dispersion calculations, J. Chem. Phys. 159, 174802 (2023).

[libmbd_input-4] ttps://libmbd.github.io/type/mbd_input_t.html

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[2]

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@@ Line 1: / Line 1: @@
 {{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}} sets 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}}.
 ----
-{{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.6.4.3 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]].
+== Related tags and articles ==
+{{TAG|LIBMBD_METHOD}},
+{{TAG|LIBMBD_K_GRID}}
 {{sc|LIBMBD_K_GRID_SHIFT|Examples|Examples that use this tag}}
@@ Line 14: / Line 18: @@
 ----
-<!--[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]-->
+[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]