Fxc not coded for GGA

Deals with issues related to computation of optical spectra in reciprocal space: RPA, TDDFT, local field effects.

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joydev.asadtala
Posts: 8
Joined: Tue Dec 08, 2020 6:35 am

Fxc not coded for GGA

Post by joydev.asadtala » Sun Dec 13, 2020 1:05 pm

Dear Developer,

I am getting an error given below in the yambo-4.5.2 version.

[05] Optics
===========

[WF-Rho] Performing Wave-Functions I/O from ./SAVE

[FFT-Rho] Mesh size: 54 54 54

[xc] Functional Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
[xc] LIBXC used to calculate xc functional

[ERROR] STOP signal received while in :[05] Optics

[ERROR] Fxc not coded for GGA

Does it mean that GGA is not coded in the new version?

I have used C.pbe-hgh.UPF.
I have used the same pseudo potential in an old version for the same purpose

Best,
Joydev De
PhD Student, NISER

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Daniele Varsano
Posts: 3810
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Fxc not coded for GGA

Post by Daniele Varsano » Sun Dec 13, 2020 5:20 pm

Dear Joydev,
Does it mean that GGA is not coded in the new version?
I think GGA tddft kernel has never been present, even if it should not be hard to code.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

nsingh3
Posts: 14
Joined: Sun Jan 10, 2021 7:57 am

Re: Fxc not coded for GGA

Post by nsingh3 » Sun Jan 10, 2021 9:04 am

Dear Daniele,

The GGA kernel is indeed present for both spin polarised and unpolarised systems and can be found in this paper.
Phys. Rev. B 99, 035151 (2019).

Best Regards,
Nisha Singh,
Technical University Delft,
Netherlands

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Daniele Varsano
Posts: 3810
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Fxc not coded for GGA

Post by Daniele Varsano » Sun Jan 10, 2021 10:12 am

Dear Nisha,
thanks for the reference.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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