[gpaw-users] M062X functional

[Glen Jenness]

Janne,
I have tried to do M06-2X with GPAW, and I had convergence issues.  See:

http://listserv.fysik.dtu.dk/pipermail/gpaw-users/2013-October/002387.html

for the reason why.  I don't know if there is any easy way to get around
this without going into the libxc library.  As for which setups, both the
meta-GGA's coded into GPAW use the PBE setups, and apparently that seems to
work okay.

Glen


On Wed, Oct 30, 2013 at 7:35 AM, Ask Hjorth Larsen <asklarsen at gmail.com>wrote:

> Hello
>
> I am hardly qualified to answer these questions, but since nobody else
> is answering, the following statements are at least somewhat likely to
> be true.  You should be able to update libxc independently.  Yes, you
> would need to generate a setup for any functional you want to use.  It
> may not be completely crazy to use parameters (cutoffs etc.) from the
> corresponding setup from the most similar functional you can find.
> But you would have to test the setup.
>
> Regards
> Ask
>
> 2013/10/17 Janne Hirvi <janne.hirvi at uef.fi>:
> > Still confused,
> >
> >
> >
> > 1) Does the latest version of GPAW include the libxc with M062X
> functional,
> > or can I just update libxc independently from GPAW version and make
> those to
> > work together?
> >
> >
> >
> > 2) Do I need to create setups for the corresponding functional or should
> I
> > use some other “basic setup” with exx information?
> >
> >
> >
> > Best regards,
> >
> >
> >
> > Janne
> >
> >
> >
> > From: Janne Hirvi
> > Sent: Thursday, October 17, 2013 3:46 PM
> > To: 'gpaw-users at listserv.fysik.dtu.dk'
> > Subject: RE: M062X functional
> >
> >
> >
> > Hi again,
> >
> >
> >
> > I delayed my message for a few weeks and of course during that time
> someone
> > had asked somewhat similar question.
> >
> >
> >
> > I will first go through that discussion and come back to this if
> necessary.
> >
> >
> >
> > Sorry,
> >
> >
> >
> > Janne
> >
> >
> >
> > From: Janne Hirvi
> > Sent: Thursday, October 17, 2013 3:32 PM
> > To: gpaw-users at listserv.fysik.dtu.dk
> > Subject: M062X functional
> >
> >
> >
> > Dear GPAW users,
> >
> >
> >
> > I am using at the moment GPAW 0.9rev9473 and I would like to test
> > performance of M062X functional for my system.
> >
> > The corresponding functional has been a part of libxc (XC_MGGA_X_M06_2X
> and
> > XC_MGGA_C_M06_2X) since version 2.0.0 (2012-11-28).
> >
> > I am not exactly sure which version of libxc my current installation of
> GPAW
> > includes, but most likely some older one, because I cannot find the
> > corresponding functional.
> >
> >
> >
> > So, my question is, if the latest GPAW version includes updated libxc or
> can
> > I just update libxc independently of GPAW version and make those to work
> > together?
> >
> >
> >
> > Moreover, are there any detailed instructions for setup generation?
> >
> >
> >
> > Best regards,
> >
> >
> >
> > Janne Hirvi
> >
> >
> >
> >
> > _______________________________________________
> > gpaw-users mailing list
> > gpaw-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
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-- 
Dr. Glen Jenness
Catalysis Center for Energy Innovation (CCEI)
University of Delaware
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