Dear All,
I'm doing GW correction to the band structure which is obtained from DFT calculations via Quantum Espresso. As is attached, as you can see, instead of smoothly varying band structure I got a non-smooth band structure (purple line+point). Could you please guide me on how to fix it and where does this error arises?
Thank you in advance.
Regards,
Vahid
Sudden jumps in GW band structure
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano
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Sudden jumps in GW band structure
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- claudio
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Re: Sudden jumps in GW band structure
Dear Vahid
which version of Yambo are you using?
best
Claudio
which version of Yambo are you using?
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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Re: Sudden jumps in GW band structure
Dear Claudio,
I'm using Yambo version 5.0.
Regards,
Vahid
--Dr. Vahid Derakhshan Maman
Postdoctoral Research AssociateUtrecht University, Debye Institute for Nanomaterials Science
Heidelberglaan 83584 CS Utrecht
I'm using Yambo version 5.0.
Regards,
Vahid
--Dr. Vahid Derakhshan Maman
Postdoctoral Research AssociateUtrecht University, Debye Institute for Nanomaterials Science
Heidelberglaan 83584 CS Utrecht
- Daniele Varsano
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Re: Sudden jumps in GW band structure
Dear Vahid,
can you post your input/report file for the GW calculation and ypp runs?
Besides the jumps, it seems that most of the energies are not corrected by the GW calculation.
Best,
Daniele
can you post your input/report file for the GW calculation and ypp runs?
Besides the jumps, it seems that most of the energies are not corrected by the GW calculation.
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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Re: Sudden jumps in GW band structure
Dear Daniele,
Please find the input/output files attached.
Regards,
Vahid
--Dr. Vahid Derakhshan Maman
Postdoctoral Research Associate Utrecht University, Debye Institute for Nanomaterials Science
Heidelberglaan 83584 CS Utrecht
Please find the input/output files attached.
Regards,
Vahid
--Dr. Vahid Derakhshan Maman
Postdoctoral Research Associate Utrecht University, Debye Institute for Nanomaterials Science
Heidelberglaan 83584 CS Utrecht
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- Daniele Varsano
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- Joined: Tue Mar 17, 2009 2:23 pm
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Re: Sudden jumps in GW band structure
Dear Vahid,
please note you are not including qp corrections in your band interpolation.
In order to include them you need to add in your ypp input file the keyword:
Next, the algorithm you are using for band interpolation seems it is not giving accurate results, you can try to modify the input file using:
Best,
Daniele
please note you are not including qp corrections in your band interpolation.
In order to include them you need to add in your ypp input file the keyword:
Code: Select all
GfnQPdb= "E < ./BND1/ndb.QP"
Code: Select all
INTERP_mode= "BOLTZ"
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/