[gpaw-users] meta-gga question

[Glen Jenness]

Dear GPAW users,
I am looking to do some M06-2X calculations, and from my understanding of
LibXC, this option is available in GPAW.  I am mainly interested in cluster
calculations.  My questions are:

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.

2)  For the underlying setups, can anyone comment on whether or not a
meta-gga specific PAW needs to be generated?  Or can I just "cheat" it with
using the PBE setups?  And am I correct in assuming that I'd have to
specify it with xc='HYB_MGGA_M06_2X'?

3)  For the EXX terms, are these available for periodic systems?  The page
states that EXX is implemented for periodic systems, but needs testing, in
addition to stating that the information on this page is out of date.  This
is more of a general wondering on my part as my periodic system is WAY to
large to consider doing a hybrid.

Thanks!
Glen

-- 
Dr. Glen Jenness
Catalysis Center for Energy Innovation (CCEI)
University of Delaware
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