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Re: The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Tue Jul 19, 2022 2:42 pm
by Davide Sangalli
Yeah, all good.
If you are not interested in keeping 5.0, you can also directly work in the folder where you downloaded it.
Code: Select all
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.
Re: The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Wed Jul 20, 2022 12:42 pm
by Longlong Li
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.
Code: Select all
# 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
Re: The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Wed Jul 20, 2022 1:09 pm
by Davide Sangalli
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.
Re: The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Wed Jul 20, 2022 1:27 pm
by Longlong Li
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
Re: The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Wed Jul 20, 2022 4:20 pm
by Daniele Varsano
Dear Longlong Li,
in order to attach files, you need to rename them using an allowed suffix, e.g. .txt, .gz etc...
Best,
Daniele
Re: The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Wed Jul 20, 2022 4:25 pm
by Longlong Li
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
Re: The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Thu Jul 21, 2022 8:12 am
by Daniele Varsano
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
Re: The imaginary part of the dielectric function is zero in a BSE calculation
Posted: Mon Aug 08, 2022 11:09 am
by Davide Sangalli
Hi, the issue should be fixed now in branch 5.1
Just do
from the folder where you did
then redo the calculation.
Issue was due to use of Slepc with Xterm
To fix the issue I commented the following line
Code: Select all
if(l_X_terminator.and.ic<=Dip%ib_lim(1)) Dipole_Energy_treshold=Dip%Energy_treshold_vv
in the file
Best,
D.