The imaginary part of the dielectric function is zero in a BSE calculation

You can find here problems arising when using old releases of Yambo (< 5.0). Issues as parallelization strategy, performance issues and other technical aspects.

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Davide Sangalli
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Re: The imaginary part of the dielectric function is zero in a BSE calculation

Post by Davide Sangalli » Tue Jul 19, 2022 2:42 pm

Yeah, all good.

If you are not interested in keeping 5.0, you can also directly work in the folder where you downloaded it.

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cd yambo
make clean_all
git checkout 5.1
Indeed the first step "git clone" download the whole repository with all version (inside a .git folder), while the second just decides which version is used.
This is how git works.

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

Longlong Li
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Re: The imaginary part of the dielectric function is zero in a BSE calculation

Post by Longlong Li » Wed Jul 20, 2022 12:42 pm

Hi Davide,

Following on your solution, I recompiled the 5.1 version from scratch. However, the imaginary part of the dielectric function obtained by the SLEPC solver is still zero. The report and log files from the calculation are attached.

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#    E/ev[1]            EPS-Im[2]          EPS-Re[3]          EPS_o-Im[4]        EPS_o-Re[5]
#
     0.00000000         0.00000000         1.00000000         0.00000000         1.00000000   
    0.199999986E-2      0.00000000         1.00000000         0.00000000         1.00000000   
    0.399999972E-2      0.00000000         1.00000000         0.00000000         1.00000000   
    0.599999959E-2      0.00000000         1.00000000         0.00000000         1.00000000   
    0.799999945E-2      0.00000000         1.00000000         0.00000000         1.00000000   
    0.999999885E-2      0.00000000         1.00000000         0.00000000         1.00000000   
    0.119999992E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.139999995E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.159999989E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.179999992E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.199999977E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.219999980E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.239999983E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.259999987E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.279999990E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.299999975E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.319999978E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.339999981E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.359999985E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.379999988E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.399999954E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.419999994E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.439999960E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.459999964E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.479999967E-1      0.00000000         1.00000000         0.00000000         1.00000000   
    0.499999970E-1      0.00000000         1.00000000         0.00000000         1.00000000   
Best,
LL
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Longlong Li, PhD
Department of Physics
University of Antwerp

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Davide Sangalli
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Re: The imaginary part of the dielectric function is zero in a BSE calculation

Post by Davide Sangalli » Wed Jul 20, 2022 1:09 pm

Ok, then there is probably an issue which is not yet solved in 5.1.
It will take me a bit of time to investigate and eventually fix it.

Can you send me all input files needed to reproduce the problem (including the ones of QE).

Thank you for reporting this meanwhile.
I'll reply here as soon as I figure out what is going on.

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

Longlong Li
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Re: The imaginary part of the dielectric function is zero in a BSE calculation

Post by Longlong Li » Wed Jul 20, 2022 1:27 pm

Hi Davide,

It seems that I could not post all input files here due to the file extension problem so I have sent them to you by email.

Best,
LL
Longlong Li, PhD
Department of Physics
University of Antwerp

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Daniele Varsano
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Re: The imaginary part of the dielectric function is zero in a BSE calculation

Post by Daniele Varsano » Wed Jul 20, 2022 4:20 pm

Dear Longlong Li,
in order to attach files, you need to rename them using an allowed suffix, e.g. .txt, .gz etc...

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/

Longlong Li
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Re: The imaginary part of the dielectric function is zero in a BSE calculation

Post by Longlong Li » Wed Jul 20, 2022 4:25 pm

Dear Daniele,

Thank you for your suggestion. I have already sent all the input files to Davide. Anyhow I would like to appreciate if it is possible to have more options for the file extension (such as .in, .UPF, .txt, .gz, .dat, etc), :-)

Best regards,
Longlong
Longlong Li, PhD
Department of Physics
University of Antwerp

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Daniele Varsano
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Re: The imaginary part of the dielectric function is zero in a BSE calculation

Post by Daniele Varsano » Thu Jul 21, 2022 8:12 am

Dear Longlong,

probably it is possible to allow more file extensions, anyway I prefer to not modify the default as input/report pseudopotentials etc. can be either compressed in tar/gz files or renamed by adding a .txt suffix. In this way, you can upload them as attachments.

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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Davide Sangalli
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Re: The imaginary part of the dielectric function is zero in a BSE calculation

Post by Davide Sangalli » Mon Aug 08, 2022 11:09 am

Hi, the issue should be fixed now in branch 5.1
Just do

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git pull
from the folder where you did

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git checkout 5.1
then redo the calculation.

Issue was due to use of Slepc with Xterm
To fix the issue I commented the following line

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         if(l_X_terminator.and.ic<=Dip%ib_lim(1)) Dipole_Energy_treshold=Dip%Energy_treshold_vv
in the file

Code: Select all

src/dipoles/DIPOLE_transverse.F
Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
https://sites.google.com/view/davidesangalli
http://www.max-centre.eu/

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