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Sudden jumps in GW band structure
Posted: Sun May 23, 2021 7:38 am
by riemann
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
Re: Sudden jumps in GW band structure
Posted: Sun May 23, 2021 8:42 am
by claudio
Dear Vahid
which version of Yambo are you using?
best
Claudio
Re: Sudden jumps in GW band structure
Posted: Sun May 23, 2021 9:46 am
by riemann
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
Re: Sudden jumps in GW band structure
Posted: Mon May 24, 2021 8:00 am
by Daniele Varsano
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
Re: Sudden jumps in GW band structure
Posted: Mon May 24, 2021 8:53 am
by riemann
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
Re: Sudden jumps in GW band structure
Posted: Tue May 25, 2021 8:41 am
by Daniele Varsano
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