[gpaw-users] meta-gga question

[Wellendorff, Jess]

On Oct 1, 2013, at 8:03 PM, Glen Jenness wrote:

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.
metaGGA works in both FD and PW mode. Have not tried LCAO mode.

- Jess Wellendorff

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EXX is implemented for periodic systems, but needs testing, in addition to stating that the information on this page is out of date.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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Dr. Jess Wellendorff
Postdoctoral Researcher
SUNCAT Center for Interface Science & Catalysis
SLAC National Accelerator Laboratory, U.S.A.
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