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
GW band structure
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano
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GW band structure
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Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran
Ferdowsi university of Mashhad
Mashhad,Iran
- Daniele Varsano
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Re: GW band structure
Dear Mitra,
can you post the ypp.in file?
Daniele
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/
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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Re: GW band structure
Dear Daniele,
I attached the ypp.in file.
Best,
Mitra
I attached the ypp.in file.
Best,
Mitra
You do not have the required permissions to view the files attached to this post.
Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran
Ferdowsi university of Mashhad
Mashhad,Iran
- claudio
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Re: GW band structure
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
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
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
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- Posts: 58
- Joined: Tue Jun 15, 2021 5:53 pm
Re: GW band structure
Dear Claudio,
I attached the scf,nscf,GW input files and pseudopotentials.
Thank you very much
Mitra
I attached the scf,nscf,GW input files and pseudopotentials.
Thank you very much
Mitra
You do not have the required permissions to view the files attached to this post.
Mitra Helmi,Ph.D student
Ferdowsi university of Mashhad
Mashhad,Iran
Ferdowsi university of Mashhad
Mashhad,Iran