[gpaw-users] meta-gga question

[Ask Hjorth Larsen]

Hi

Please send input script, stdout and stderr.

Regards
Ask
El 01/10/2013 20:03, "Glen Jenness" <glenjenness at gmail.com> escribió:

> 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 addition to stating that the information on this page is out of date.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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