[gpaw-users] meta-gga question

[Glen Jenness]

Chris,
Maybe you can clarify -- which meta-GGA's are built directly into GPAW?
 Right now, the only xc value I found to be accepted was M06LLXC, and
looking at the source code that refers back to the LibXC M06L functional.
 For the record, I am using a svn version of the code (I pulled it last
week sometime).

I am encountering this problem whereby my SCF blows up (using the same
input file I provided above, but with my calculator defined to use fd mode
with h=0.20).  As an example:

                     log10-error:    Total        Iterations:
           Time      WFS    Density  Energy       Fermi  Poisson
iter:   1  15:55:16 +10.94           -352.481196  3      65
iter:   2  15:55:46  +9.47           -348.562699  2
iter:   3  15:56:16  +9.36           -353.556723  2
iter:   4  15:56:52 +28.77  -1.03    -8695.802252  39     61
iter:   5  15:57:27 +13.01  -0.03    -4710412.171822  29     72
iter:   6  15:58:02 +19.20  -0.46    -10380768250.092791  43     60

I've also used the Rh PAW's with 9 electrons, and got similar result.

Glen


On Wed, Oct 2, 2013 at 11:01 AM, Christopher O'Grady
<cpo at slac.stanford.edu>wrote:

>
> >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
>



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