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About yambo_ph executable
Posted: Sat Mar 01, 2025 11:24 am
by claudio
Dear claudio,
First of all, I would like to express my appreciation for your work in developing Yambo software—it has been incredibly helpful for my research/project. I am writing to inquire about the yambo_ph executable. We are testing the electron phonon coupling module according to the tutorial, using the command line:
yambo_ph -g n -p fan -c ep -V gen
I can completely reproduce the results in the web page. This calculated bandgap only has the accuracy of standard DFT.
Question:
However, I want to perform the calculation including both the electron-phonon coupling and the electron-electron coupling with GW level. So I added a new option “ee”, the corresponding command line is:
yambo_ph -g n -p fan -c ee -c ep -V gen
I find the program will not work using the command above. The program will stop at once without calculated output. I also tested other functional such as PPA, the calculation still fails to give any useful output.
Thank you very much for your time and assistance. I look forward to your response.
Best regards,
Yang
(moved from my email to Yambo-forum, Claudio)
Re: About yambo_ph executable
Posted: Sat Mar 01, 2025 2:52 pm
by claudio
Dear Yang
I notice now that you already posted this question on the forum here:
viewtopic.php?t=2845
> However, I want to perform the calculation including both the electron-phonon coupling and the electron-electron coupling with GW level. So I added a new option “ee”, the corresponding command line is:
>
>yambo_ph -g n -p fan -c ee -c ep -V gen
>
>I find the program will not work using the command above. The program will stop at once without calculated output. I also tested other functional such as PPA, the calculation still fails to give any useful output.
not sure why this happens, we have to check.
In the while I advise you to perform two different calculation one for EE and nother for EP and put the results
in two different folders, using -J
yambo -F yambo_ph.in -J EP
and
yambo -F yambo_ee.in -J EE
than you can joint the two quasi-particle databases using the command ypp -qpdb m
https://wiki.yambo-code.eu/wiki/index.p ... sing_(ypp)
see also the discussion here:
https://yambo-code.eu/forum/viewtopic.php?t=2118
let us know if it works
best regards
Claudio Attaccalite
Re: About yambo_ph executable
Posted: Sat Mar 01, 2025 3:51 pm
by bowen yang
Dear claudio,
I am grateful for your timely response. I will certainly give your suggestions a thorough try and make sure to provide feedback on the results promptly. Once again, thank you for your invaluable guidance!
Best regards,
Yang
Re: About yambo_ph executable
Posted: Sun Mar 02, 2025 3:07 pm
by bowen yang
claudio wrote: ↑Sat Mar 01, 2025 2:52 pm
Dear Yang
I notice now that you already posted this question on the forum here:
viewtopic.php?t=2845
> However, I want to perform the calculation including both the electron-phonon coupling and the electron-electron coupling with GW level. So I added a new option “ee”, the corresponding command line is:
>
>yambo_ph -g n -p fan -c ee -c ep -V gen
>
>I find the program will not work using the command above. The program will stop at once without calculated output. I also tested other functional such as PPA, the calculation still fails to give any useful output.
not sure why this happens, we have to check.
In the while I advise you to perform two different calculation one for EE and nother for EP and put the results
in two different folders, using -J
yambo -F yambo_ph.in -J EP
and
yambo -F yambo_ee.in -J EE
than you can joint the two quasi-particle databases using the command ypp -qpdb m
https://wiki.yambo-code.eu/wiki/index.p ... sing_(ypp)
see also the discussion here:
https://yambo-code.eu/forum/viewtopic.php?t=2118
let us know if it works
best regards
Claudio Attaccalite
Dear Claudio
Thank you so much for your suggestion. My question has been successfully resolved. I truly appreciate your advice, as performing the two calculations separately and then merging the data proved to be a very effective approach. I’m deeply grateful for your help!
Best regards
Yang
Re: About yambo_ph executable
Posted: Thu Mar 06, 2025 2:04 pm
by Harshita
Dear Claudio,
I am having some difficulty in QP band correction step in Electron-phonon coupling.
At the step transferred momenta step, it shows the following error:
<---> [03] Transferred momenta grid and indexing
[ERROR] STOP signal received while in[03] Transferred momenta grid and indexing
[ERROR] Reading File ; Variable PH_FREQS1; NetCDF: Not a valid ID
Can you tell me what could be the possible problem? Please find the input file attached herewith.
Thanks and regards,
Harshita
Re: About yambo_ph executable
Posted: Mon Mar 10, 2025 11:43 am
by claudio
Try to repeat calculation from the beginning,
there is a problem with some databases.
Did you manage to reproduce the tutorial?
best
Claudio
Re: About yambo_ph executable
Posted: Mon Mar 10, 2025 12:02 pm
by Harshita
Dear Claudio,
Thank you for the response.
Yes, I have reproduced the results of the tutorial. Additionally, I have successfully used it for another material as well, but this error is new.
claudio wrote: ↑Mon Mar 10, 2025 11:43 am
Try to repeat calculation from the beginning,
By this, you mean from the phonon step or the dvscf step?
Best regards,
Harshita
Re: About yambo_ph executable
Posted: Mon Mar 10, 2025 12:09 pm
by Harshita
In continuation to the above,
If I now use ypp_ph to import electron-phonon coupling, it shows:
<---> [06] == Electron-Phonon Databases ==
<---> Inspecting databases ...not found
This is completely surprising as this step was successfully completed. Please find the log file attached here.
Best Regards,
Harshita
Re: About yambo_ph executable
Posted: Tue Mar 11, 2025 6:32 am
by Harshita
Dear Claudio,
This problem is solved.
Harshita wrote: ↑Mon Mar 10, 2025 12:09 pm
If I now use ypp_ph to import electron-phonon coupling, it shows:
<---> [06] == Electron-Phonon Databases ==
<---> Inspecting databases ...not found
Import in Yambo is successful, yet again the same error persists.
<---> [03] Transferred momenta grid and indexing
[ERROR] STOP signal received while in[03] Transferred momenta grid and indexing
[ERROR] Reading File ; Variable PH_FREQS1; NetCDF: Not a valid ID
I have also rechecked that all the previous steps are completed successfully.
If you could please help me with this, I would be highly grateful.
Best Regards,
Harshita