[gpaw-users] M062X functional

[Janne Hirvi]

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<mailto: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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