Regular grids for Electron-Phonon calculations with yambo-py

Run-time issues concerning Yambo that are not covered in the above forums.

Moderators: Daniele Varsano, andrea marini, Conor Hogan, myrta gruning

Regular grids for Electron-Phonon calculations with yambo-py

Postby bhaviksanghavi » Sat Jun 02, 2018 9:45 am

Dear Sir/ Ma'am,

We wanted to use regular grid to calculate electron-phonon corrections in Silicon. We followed the suggestions posted on one of the yambo forum threads (viewtopic.php?f=15&t=1349). We tried with a 4x4x4 k and q point grid and with seach_sym = .true and also .false as recommended in the thread.

However, our results are not meaningful. We have attached the input and output files.

Kindly let us know how to proceed further.


Regards,
Bhavik Sanghavi
You do not have the required permissions to view the files attached to this post.
Regards,
Bhavik Sanghavi,
Department of Metallurgical Engineering and Material Sciences,
Indian Institute of Technology - Bombay.
bhaviksanghavi
 
Posts: 2
Joined: Tue Apr 24, 2018 8:02 am

Re: Regular grids for Electron-Phonon calculations with yamb

Postby amolina » Wed Jun 06, 2018 7:33 am

Dear Bhavik,
I would say that you should use the default search_sym (.true.). Why do you say your results are not meaningful? I see a large el-ph correction of the QP eigenvalues, but this can be the result of unconverged q-grid.
Cheers,
Alejandro.
Alejandro Molina-Sánchez
Physics and Materials Research Unit
Campus Limpertsberg
Université du Luxembourg
User avatar
amolina
 
Posts: 111
Joined: Fri Jul 15, 2011 11:23 am
Location: Luxembourg


Return to Other issues

Who is online

Users browsing this forum: No registered users and 1 guest

cron