LIBMBD N OMEGA GRID: Difference between revisions

Latest revision as of 13:57, 19 March 2024

LIBMBD_N_OMEGA_GRID = [integer]
Default: LIBMBD_N_OMEGA_GRID = 15 (default in libMBD)

Description: LIBMBD_N_OMEGA_GRID sets the number of points on the grid of imaginary frequencies used in the library libMBD of many-body dispersion methods^[1]^[2]^[3].

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 ^[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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@@ Line 2: / Line 2: @@
 {{TAGDEF|LIBMBD_N_OMEGA_GRID|[integer]|15 (default in libMBD)}}
-Description: {{TAG|LIBMBD_N_OMEGA_GRID}} is the number of points on the grid of imaginary frequencies for the van der Waals methods available in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}.
+Description: {{TAG|LIBMBD_N_OMEGA_GRID}} sets 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}} can be set to an integer corresponding to the number of points on the grid of imaginary frequencies for the van der Waals methods available in the library libMBD of many-body dispersion methods (see '''n_omega_grid''' at the page {{cite|libmbd_input}}).
+{{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}}.
-{{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}}
 {{sc|LIBMBD_N_OMEGA_GRID|Examples|Examples that use this tag}}
@@ Line 14: / Line 17: @@
 ----
-<!--[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]-->
+[[Category:INCAR tag]][[Category:Exchange-correlation functionals]][[Category:van der Waals functionals]]