Bad GW band structure

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lamia
Posts: 51
Joined: Mon Dec 05, 2016 5:09 pm

Bad GW band structure

Post by lamia » Tue May 11, 2021 10:05 am

Dear all,

I have performed the GW calculations and then run ypp -s b to interpolate the GW band structures.

However, the plot of the band structure with GW is bad. What can be the reason?


Best,
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Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco

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Daniele Varsano
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Re: Bad GW band structure

Post by Daniele Varsano » Tue May 11, 2021 10:13 am

Dear taouil,

can you be more explicit on what do you mean with "bad"?
can you also attach your ypp.in file and, if needed, the GW report?

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/

lamia
Posts: 51
Joined: Mon Dec 05, 2016 5:09 pm

Re: Bad GW band structure

Post by lamia » Tue May 11, 2021 1:53 pm

Dear Daniele,

Thank you for your quick reply.
The band structure is very different from what I have obtained using GGA.
You'll find in the attachment the files.


Best,
Lamia
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Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco

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Daniele Varsano
Posts: 2997
Joined: Tue Mar 17, 2009 2:23 pm
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Re: Bad GW band structure

Post by Daniele Varsano » Tue May 11, 2021 2:36 pm

Dear Lamia,
yes the GW band structure seems to be totally off.
I do not know what happened there, but I can see you are using a very old version of yambo.
I strongly suggest you to update to a newer release as that old version cannot be supported.
In the new version you will find also more accurate algorithm for bands interpolation.
Unfortunately I cannot guarantee back compatibility with the database you have already calculated and most
probably you should repeat the 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/

lamia
Posts: 51
Joined: Mon Dec 05, 2016 5:09 pm

Re: Bad GW band structure

Post by lamia » Tue May 11, 2021 4:14 pm

Dear Daniele,

I have repeated the calculations more than one time using two versions: 'Version 3.4.2 Revision 93 ' and ' Version 4.5.1 Revision 165' and I have obtained the same results even for three different structures. Do you have any suggestions to resolve this problem?


Best,
Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco

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Daniele Varsano
Posts: 2997
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Re: Bad GW band structure

Post by Daniele Varsano » Wed May 12, 2021 7:41 am

Dear Taouil,
the actual release of Yambo is 5.0.x and there you can find a smarter algorithm to interpolate bands.
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/

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