Dear developers,
I am trying to perform GW+BSE calculation, however I am getting the following error. What should I do? Input and report files attached.
[05.04.03] Kernel loop
======================
[ERROR] STOP signal received while in :[05.04.03] Kernel loop
[ERROR]EMPTY WF index @ b:40 k:1 spin:1 ID:0
EMPTY WF index
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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EMPTY WF index
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Burak Ozdemir
Post-doc,
University of Nantes, France
Post-doc,
University of Nantes, France
- Daniele Varsano
- Posts: 3828
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: EMPTY WF index
Dear Burak,
this happens because after the QP correction the system is seen as metallic:
So you need to include to the BSE at least one occupied and one empty state e.g.
Anyway check if what you obtained in the GW calculation is reasonable. If not wither you need to calculate QP corrections for more bands, otherwise as it seems
you are interested in including only two bands in the BSE you can include the QP correction using a scissor operator (% KfnQP_E) extracting the parameter from your GW calculation.
Best,
Daniele
this happens because after the QP correction the system is seen as metallic:
Code: Select all
K States summary : Full Metallic Empty
0001-0037 0038-0043 0044-0200
Code: Select all
% BSEBands
37 | 43 | # [BSK] Bands range
%
you are interested in including only two bands in the BSE you can include the QP correction using a scissor operator (% KfnQP_E) extracting the parameter from your 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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- Posts: 91
- Joined: Tue Sep 09, 2014 7:57 pm
Re: EMPTY WF index
Dear Daniele,
In the r_setup file (attached), the system seems to be a semiconductor. Moreover, I find about 1 eV band gap in the GW calculation (o.qp) is attached. However, as you say, in the BSE level it is complaining that it is metallic. Also, in the DFT level, system is metallic. What is the problem here?
Burak
In the r_setup file (attached), the system seems to be a semiconductor. Moreover, I find about 1 eV band gap in the GW calculation (o.qp) is attached. However, as you say, in the BSE level it is complaining that it is metallic. Also, in the DFT level, system is metallic. What is the problem here?
Burak
You do not have the required permissions to view the files attached to this post.
Burak Ozdemir
Post-doc,
University of Nantes, France
Post-doc,
University of Nantes, France
- Daniele Varsano
- Posts: 3828
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: EMPTY WF index
Dear Burak,
actually I do not know what is happening here.
I just spotted you are using a quite old version of the code (4.4).
I suggest you to update to the new version of the code, many improvements happened since there:
repeat all the step, including the p2y conversion.
If the problem persists, post here again attaching the report files and any other info can help to spot the problem.
If there is a problem and we need to dig into the code, it is easier and most useful for us to do that in the newer version.
Best,
Daniele
actually I do not know what is happening here.
I just spotted you are using a quite old version of the code (4.4).
I suggest you to update to the new version of the code, many improvements happened since there:
Code: Select all
git clone git@github.com:yambo-code/yambo.git yambo
If the problem persists, post here again attaching the report files and any other info can help to spot the problem.
If there is a problem and we need to dig into the code, it is easier and most useful for us to do that in the newer version.
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/