ABINIT Discussion Forums

Dear all,
I am wondering if it is possible to use the SCAN+rvv10 functional (https://journals.aps.org/prx/pdf/10.110 ... X.6.041005) in abinit. I didn't find any option for it, but maybe it is already implemented in the development version and it can be used by a proper choice of multiple parameters.

Thanks a lot in advance for your reply.

Best

Antonio

Hi Antonio,

part of the scan should be available through the libxc interface, once they update it (I think this is done).

The rVV10 is not implemented as far as I know, however. Abinit implements van der Waals in the Grimme, TS (of sorts), and DF styles:

http://www.abinit.org/doc/helpfiles/for ... tml#vdw_xc

Thanks a lot for the answer. In case developers are planning to implement rvv10, I am available to help with any test.

Best

Antonio

I saw that SCAN+rvv10 has been implemented in libxc 4.0.0 ( MGGA_C_SCAN_RVV10: SCAN+rVV10 correlation )

https://gitlab.com/libxc/libxc/wikis/Fu ... list-4.0.0

if abinit is compiled with such version of libxc, what ixc value should be specified to use it? It is not in the list of allowed values, maybe it has not been documented yet.

Thanks in advance for your kind reply

Antonio