LIBMBD R0AU: Difference between revisions
(Created page with "{{DISPLAYTITLE:LIBMBD_R0AU}} {{TAGDEF|LIBMBD_R0AU|[real array]}} Description: {{TAG|LIBMBD_R0AU}} defines the free-atom <math>C_6</math> parameters (<math>\mathrm{Hartree}</math> <math>\mathrm{bohr}^{6}</math>) used in the Tkatchenko-Scheffler and Many-body dispersion energy methods as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_R0AU}}...") |
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{{TAGDEF|LIBMBD_R0AU|[real array]}} | {{TAGDEF|LIBMBD_R0AU|[real array]}} | ||
Description: {{TAG|LIBMBD_R0AU}} defines the free-atom <math> | Description: {{TAG|LIBMBD_R0AU}} defines the free-atom <math>R_0</math> parameters (bohr) used in the [[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. | ||
---- | ---- | ||
{{TAG|LIBMBD_R0AU}} allows to set values for the free-atom <math> | {{TAG|LIBMBD_R0AU}} allows to set values for the free-atom <math>R_0</math> parameters (bohr) used in the [[Tkatchenko-Scheffler_method|Tkatchenko-Scheffler]] and [[Many-body dispersion energy]] methods as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. For each atom listed in the {{TAG|POSCAR}} file, a value has to be provided. The values are internally passed to the second column of the libMBD input '''free_values''' 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 15:09, 8 February 2024
LIBMBD_R0AU = [real array]
Description: LIBMBD_R0AU defines the free-atom parameters (bohr) used in the Tkatchenko-Scheffler and Many-body dispersion energy methods as implemented in the library libMBD of many-body dispersion methods[1][2][3].
LIBMBD_R0AU allows to set values for the free-atom parameters (bohr) used in the Tkatchenko-Scheffler and Many-body dispersion energy methods as implemented in the library libMBD of many-body dispersion methods[1][2][3]. For each atom listed in the POSCAR file, a value has to be provided. The values are internally passed to the second column of the libMBD input free_values 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.
Related tags and articles
LIBMBD_METHOD, LIBMBD_ALPHA, LIBMBD_C6AU, Tkatchenko-Scheffler, Many-body dispersion energy
References
- ↑ a b https://libmbd.github.io/
- ↑ a b c https://github.com/libmbd/libmbd
- ↑ a b 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).
- ↑ https://libmbd.github.io/type/mbd_input_t.html