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,
Bad GW band structure
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
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Bad GW band structure
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Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco
University of Mohammed V
Faculty of science - Rabat
Morocco
- Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Bad GW band structure
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
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/
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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- Posts: 68
- Joined: Mon Dec 05, 2016 5:09 pm
Re: Bad GW band structure
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
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
You do not have the required permissions to view the files attached to this post.
Taouil Lamia
University of Mohammed V
Faculty of science - Rabat
Morocco
University of Mohammed V
Faculty of science - Rabat
Morocco
- Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Bad GW band structure
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
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/
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/
-
- Posts: 68
- Joined: Mon Dec 05, 2016 5:09 pm
Re: Bad GW band structure
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,
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
University of Mohammed V
Faculty of science - Rabat
Morocco
- Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Bad GW band structure
Dear Taouil,
the actual release of Yambo is 5.0.x and there you can find a smarter algorithm to interpolate bands.
Best,
Daniele
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/
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/