LIBMBD_ALPHA

LIBMBD_ALPHA = real (array)

Description: LIBMBD_ALPHA sets the value of the damping parameter $a$ in the many-body methods as implemented in the library libMBD of many-body dispersion methods^[1]^[2]^[3].

LIBMBD_ALPHA allows to choose the value of the damping parameter $a$ in the many-body methods as implemented in the library libMBD of many-body dispersion methods^[1]^[2]^[3]. The value is internally passed to the libMBD input mbd_a described at the page ^[4].

Mind: LIBMBD_MBD_A can be set only if LIBMBD_XC=none.

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.

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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Related tags and articles

References