LIBMBD_ALPHA

LIBMBD_ALPHA = [real array]

Description: LIBMBD_ALPHA defines the free-atom polarizability $\alpha_{0}$ (bohr $^{3}$ ) within the Tkatchenko-Scheffler and many-body methods as implemented in the library libMBD of many-body dispersion methods^[1]^[2]^[3].

LIBMBD_ALPHA allows to set values of the free-atom polarizability $\alpha_{0}$ (bohr $^{3}$ ) within the Tkatchenko-Scheffler and many-body 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.

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).

[1]

[2]

[3]

Related tags and articles

References