Electron-phonon coupling
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Electron-phonon coupling
Hello,
I know this might be irrelevant to this forum but I thought you might also have experience in this part. I have problem with phonon step in Quantum espresso and I couldn't find the origin of the error. I want to get phonon-electron coupling in my system with Yambo and in the ph.x step in QE, after calculating the K points and in the middle of electric field part, I get this error:
task # 1
from solve_e : error # 1
called in the wrong case
task # 0
from solve_e : error # 1
called in the wrong case
Do you have any idea what the problem is?
Thanks in advance for your help.
I know this might be irrelevant to this forum but I thought you might also have experience in this part. I have problem with phonon step in Quantum espresso and I couldn't find the origin of the error. I want to get phonon-electron coupling in my system with Yambo and in the ph.x step in QE, after calculating the K points and in the middle of electric field part, I get this error:
task # 1
from solve_e : error # 1
called in the wrong case
task # 0
from solve_e : error # 1
called in the wrong case
Do you have any idea what the problem is?
Thanks in advance for your help.
Niloufar Dezashibi
Physics and Energy Engineering Department
Amirkabir University of Technology
Tehran, Iran
niloufardezashib@aut.ac.ir
nilo.dezashibi@gmail.com
Physics and Energy Engineering Department
Amirkabir University of Technology
Tehran, Iran
niloufardezashib@aut.ac.ir
nilo.dezashibi@gmail.com
- claudio
- Posts: 459
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- Location: Marseille
- Contact:
Re: Electron-phonon coupling
No idea about this error, did you try to post it on the QE forum?
Try also to change the parallelization and see if it helps.
Try also to change the parallelization and see if it helps.
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com
- palful
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- Joined: Tue Jan 26, 2016 11:23 am
- Location: Modena and Milan
Re: Electron-phonon coupling
Hi Niloufar,
Would you mind posting your input files for the pw.x and ph.x steps?
I will take a look and run a small example to see if I can reproduce the issue.
Cheers,
Fulvio
Would you mind posting your input files for the pw.x and ph.x steps?
I will take a look and run a small example to see if I can reproduce the issue.
Cheers,
Fulvio
Dr. Fulvio Paleari
S3-CNR Institute of Nanoscience and MaX Center
Modena, Italy
S3-CNR Institute of Nanoscience and MaX Center
Modena, Italy
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Re: Electron-phonon coupling
Thanks a lot.
That would be nice of you .
That would be nice of you .
You do not have the required permissions to view the files attached to this post.
Niloufar Dezashibi
Physics and Energy Engineering Department
Amirkabir University of Technology
Tehran, Iran
niloufardezashib@aut.ac.ir
nilo.dezashibi@gmail.com
Physics and Energy Engineering Department
Amirkabir University of Technology
Tehran, Iran
niloufardezashib@aut.ac.ir
nilo.dezashibi@gmail.com
-
- Posts: 34
- Joined: Thu Oct 08, 2020 3:53 pm
Re: Electron-phonon coupling
I posted my input files. Thanks a lot for helping me.
Niloufar Dezashibi
Physics and Energy Engineering Department
Amirkabir University of Technology
Tehran, Iran
niloufardezashib@aut.ac.ir
nilo.dezashibi@gmail.com
Physics and Energy Engineering Department
Amirkabir University of Technology
Tehran, Iran
niloufardezashib@aut.ac.ir
nilo.dezashibi@gmail.com
- palful
- Posts: 61
- Joined: Tue Jan 26, 2016 11:23 am
- Location: Modena and Milan
Re: Electron-phonon coupling
Dear Niloufar,
Judging from you ph.txt file, I believe you are in the case described here for the variable epsil:
Cheers,
Fulvio
Judging from you ph.txt file, I believe you are in the case described here for the variable epsil:
Just add the Gamma point at the beginning of the qpoint list in your ph.txt input and the calculation of the macroscopic electric field should complete correctly:If .true. in a q=0 calculation for a non metal the macroscopic dielectric constant of the system is computed. Do not set epsil to .true. if you have a metallic system or q/=0: the code will complain and stop.
Code: Select all
/
36
0. 0. 0. 1
-0.05 -0.05 -0.25 1
...
Fulvio
Dr. Fulvio Paleari
S3-CNR Institute of Nanoscience and MaX Center
Modena, Italy
S3-CNR Institute of Nanoscience and MaX Center
Modena, Italy
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- Posts: 34
- Joined: Thu Oct 08, 2020 3:53 pm
Re: Electron-phonon coupling
Thank you very much for your recommendation, I will do them and see what happens.palful wrote: ↑Tue Feb 16, 2021 1:52 pm Dear Niloufar,
Judging from you ph.txt file, I believe you are in the case described here for the variable epsil:Just add the Gamma point at the beginning of the qpoint list in your ph.txt input and the calculation of the macroscopic electric field should complete correctly:If .true. in a q=0 calculation for a non metal the macroscopic dielectric constant of the system is computed. Do not set epsil to .true. if you have a metallic system or q/=0: the code will complain and stop.
Cheers,Code: Select all
/ 36 0. 0. 0. 1 -0.05 -0.05 -0.25 1 ...
Fulvio
Good luck,
Niloufar Dezashibi
Physics and Energy Engineering Department
Amirkabir University of Technology
Tehran, Iran
niloufardezashib@aut.ac.ir
nilo.dezashibi@gmail.com
Physics and Energy Engineering Department
Amirkabir University of Technology
Tehran, Iran
niloufardezashib@aut.ac.ir
nilo.dezashibi@gmail.com
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- Posts: 34
- Joined: Thu Oct 08, 2020 3:53 pm
Re: Electron-phonon coupling
Hello dear Palful,
as you helped, I fixed the problem which was using gamma point. but I have another question. ph.x is running for days and it seems that it's in a never-ending loop . It doesn't end. It calculates K points , modes and self consistent calculation ... and then repeats these steps! Is it normal?? I use the latest version of QE. Could it be a bug or something?
Thanks
Niloufar Dezashibi
Physics and Energy Engineering Department
Amirkabir University of Technology
Tehran, Iran
niloufardezashib@aut.ac.ir
nilo.dezashibi@gmail.com
Physics and Energy Engineering Department
Amirkabir University of Technology
Tehran, Iran
niloufardezashib@aut.ac.ir
nilo.dezashibi@gmail.com
- palful
- Posts: 61
- Joined: Tue Jan 26, 2016 11:23 am
- Location: Modena and Milan
Re: Electron-phonon coupling
Hi Niloufar,
Ummmm... in general ph.x is quite slow, and considering the size of your system, I would expect it to take days if not more.
In general the code finds modes, kpoints and performs a self-consistent calculation for each q point that you gave in input. If you are seeing this (if you look in the output for "q = ", you should see that it changes when the steps are repeated), then it's the normal functioning. In this case - and if you have the computational resources - you may try to speed it up by submitting different jobs for each q point (or for a subgroup of q points), so that each one completes faster.
If instead you're observing something different than what I described above, then there might be some issues but for that I would need to see input and output files.
Cheers,
Fulvio
Ummmm... in general ph.x is quite slow, and considering the size of your system, I would expect it to take days if not more.
In general the code finds modes, kpoints and performs a self-consistent calculation for each q point that you gave in input. If you are seeing this (if you look in the output for "q = ", you should see that it changes when the steps are repeated), then it's the normal functioning. In this case - and if you have the computational resources - you may try to speed it up by submitting different jobs for each q point (or for a subgroup of q points), so that each one completes faster.
If instead you're observing something different than what I described above, then there might be some issues but for that I would need to see input and output files.
Cheers,
Fulvio
Dr. Fulvio Paleari
S3-CNR Institute of Nanoscience and MaX Center
Modena, Italy
S3-CNR Institute of Nanoscience and MaX Center
Modena, Italy
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- Posts: 34
- Joined: Thu Oct 08, 2020 3:53 pm
Re: Electron-phonon coupling
Actually the report in the terminal is too long and I couldn't find the "q" as you said. But according what you said I think that's OK because I have 36 q points and that should take some time.
Thanks again for your help
Thanks again for your help
Niloufar Dezashibi
Physics and Energy Engineering Department
Amirkabir University of Technology
Tehran, Iran
niloufardezashib@aut.ac.ir
nilo.dezashibi@gmail.com
Physics and Energy Engineering Department
Amirkabir University of Technology
Tehran, Iran
niloufardezashib@aut.ac.ir
nilo.dezashibi@gmail.com