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
Fxc not coded for GGA
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- Daniele Varsano
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Re: Fxc not coded for GGA
Dear Joydev,
Best,
Daniele
I think GGA tddft kernel has never been present, even if it should not be hard to code.Does it mean that GGA is not coded in the new version?
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/
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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- Posts: 14
- Joined: Sun Jan 10, 2021 7:57 am
Re: Fxc not coded for GGA
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
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
- Daniele Varsano
- Posts: 4201
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Fxc not coded for GGA
Dear Nisha,
thanks for the reference.
Best,
Daniele
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/
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/