Is Meta GGA implemeted in exciting-oxygen?

exciting
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Dear exciting developers and users,
I would like to know if the functional TB09 metaGGA is implemented in the exciting-oxygen version.
If it is already implemented, I would like to know how to use it?
thanks in advance

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Hi makhlouf,

No, there are no meta GGAs implemented directly in exciting. We are in the process of updating of our LibXC interface and will also add the ability to compute meta GGAs. I expect this to be done some time next year.

Cheers,
Alex

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Dear exciting devs,

What’s the status now? Can we use TB09 metaGGA with SOC on the newest version with libxc?

Best regards.

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Hi @gerson

I had started the port to LibXC 6 whilst still in the group, however I’m not sure if this got merged.
Use of meta-GGAs requires implementation of the kinetic energy operator. This is being done as a master’s project, and I imagine once that project finishes, metaGGAs will be usable with LibXC 6.

So it’s a work-in-progress.

Cheers,
Alex

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Thanks for the quick reply.

I’ve wrote a code DFT2kp, published this year on SciPost, that currently works only on Quantum Espresso, so it is limited to the QE “band quality”.

Now, to improve the code I need better DFT data (fixing the gap, basically), and meta-GGA is one of the interesting routes there. Currently, QE does not support metaGGA with SOC, so I’ve been checking other open-source DFT codes. If exciting gets there, it would interesting to extend my DFT2kp code to work with exciting as well. Currently, the only option I have is VASP. But I’m trying to avoid commercial codes at the moment.

So, for now I’ll bookmark/track/watch this question and I’ll check it again later on.

Cheers,
Gerson