[gpaw-users] meta-gga question

[Christopher O'Grady]

>1) Are the meta-gga's available for lcao mode?  From my playing
>around, I got an assertion error for lcao mode, so I assume that these
>functionals are only available for fd mode, but I'd like a
>confirmation on this.

Just a heads-up:  Jess and I have been working on putting his new
MGGA mBEEF functional in libxc.  The preliminary impression we have is
that GPAW convergence (at least in grid mode) depends quite a bit on
how the small density values are handled.  This was tweaked quite a
bit in the few MGGA functionals that are built directly into GPAW.

So it's conceivable you may encounter problems with libxc MGGA
functionals.  If you do, can you post to the list?

chris