Hello-
I wonder what is the status of metagga in abinit? We are getting convergence problems in most cases when using it?
Restarting from a previous converged PBE wavefunction does not seem to help.
We are using version 6.0.2.
Thanks.
Wissam
metagga
Moderator: bguster
Re: metagga
Hello Wissam,
The meta-GGA are still work in progress in ABINIT. As I can read in the release notes of 6.2 (http://www.abinit.org/documentation/hel ... notes.html), there is a first implementation:
So compile a 6.2 and test with this one instead of a 6.0.2 (where in the release notes, the meta-GGA were in the dev section as work in progress).
Damien.
The meta-GGA are still work in progress in ABINIT. As I can read in the release notes of 6.2 (http://www.abinit.org/documentation/hel ... notes.html), there is a first implementation:
B.3 A first type of meta-GGA is available : from the kinetic energy density
to the xc potential (like in the Becke Johnson one, ixc -12207).
This implementation relies on the Libxc (a plug-in of ABINIT), that must
be available for this feature to work.
See the automatic test Tlibxc#08 (presently only for ixc -12207, while
the Rasanen, Pittalis, Proetto functional -12209 is available also,
but is currently non-tested. Should be available in next ABINIT release).
By M. Oliveira, A. Lherbier and X. Gonze.
So compile a 6.2 and test with this one instead of a 6.0.2 (where in the release notes, the meta-GGA were in the dev section as work in progress).
Damien.