LIBMBD_R0AU

LIBMBD_R0AU = [real array]

Description: LIBMBD_R0AU defines the free-atom $C_6$ parameters ( $\mathrm{Hartree}$ $\mathrm{bohr}^{6}$ ) 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 $C_6$ parameters ( $\mathrm{Hartree}$ $\mathrm{bohr}^{6}$ ) 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.

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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References