[gpaw-users] M062X functional

[Ask Hjorth Larsen]

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
>
>
>
>
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