GW band structure

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano

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8813204602
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GW band structure

Post by 8813204602 » Fri Jan 28, 2022 10:10 am

Dear Yambo developers,

I plotted the band structures after performing the convergence tests. The DFT band structure is quite correct, but in the GW band structure, as shown in the figure, in some parts especially in the conduction band, the shape of the bands are different from the DFT bands.Can you please help me to solve this problem?


Best,
Mitra Helmi
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Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran

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Daniele Varsano
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Re: GW band structure

Post by Daniele Varsano » Fri Jan 28, 2022 10:13 am

Dear Mitra,
can you post the ypp.in file?

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/

8813204602
Posts: 58
Joined: Tue Jun 15, 2021 5:53 pm

Re: GW band structure

Post by 8813204602 » Fri Jan 28, 2022 10:31 am

Dear Daniele,

I attached the ypp.in file.

Best,
Mitra
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Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran

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claudio
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Re: GW band structure

Post by claudio » Fri Jan 28, 2022 10:40 am

Dear Mitra Helmi

may you provide also the DFT input files, and the GW ones,
so I can try to reproduce your problem

best
Claudio
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

8813204602
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Re: GW band structure

Post by 8813204602 » Fri Jan 28, 2022 11:20 am

Dear Claudio,

I attached the scf,nscf,GW input files and pseudopotentials.

Thank you very much
Mitra
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Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran

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