Dear all,
I am doing the example of Electron-Phonon effects in seminconductors: the band-gap and absorption spectrum of Silicon and Diamond.
After downloading the YAMBO CORE DATABASES and REFERENCE files, I found no folders of DFT/ DFT_commons/ DFT_dVscf/ DFT_el-ph/...
And the procedure to get the el-ph databases ndb.elph_gkkp_fragment* is not described in webste http://www.yambo-code.org/tutorials/Ele ... ndex.php#E
So, how to get the el-ph databases ndb.elph_gkkp_fragment* based on QE?
Thanks in advances.
Databases in examples of Electron-Phonon effects in Si?
Moderators: myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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Dean
- Posts: 103
- Joined: Thu Oct 10, 2019 7:03 am
Databases in examples of Electron-Phonon effects in Si?
Dr. Yimin Ding
Soochow University, China.
Soochow University, China.
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elena.cannuccia
- Posts: 23
- Joined: Tue Oct 11, 2016 10:58 am
Re: Databases in examples of Electron-Phonon effects in Si?
Dear Dr. Yimin Ding,
Do you have the the s.dbph_000* databases plus the SAVE directory with ns.* files inside ?
If yes,
1) "yambo_ph -i -V kpt -F init.in" then edit the input file uncommenting "MinusQ".
2) "yambo_ph -F init.in"
3) "ypp_ph -g"
4) "ypp_ph"
Let me know.
Elena
Do you have the the s.dbph_000* databases plus the SAVE directory with ns.* files inside ?
If yes,
1) "yambo_ph -i -V kpt -F init.in" then edit the input file uncommenting "MinusQ".
2) "yambo_ph -F init.in"
3) "ypp_ph -g"
4) "ypp_ph"
Let me know.
Elena
-
Dean
- Posts: 103
- Joined: Thu Oct 10, 2019 7:03 am
Re: Databases in examples of Electron-Phonon effects in Si?
Dear Elena,
Thanks for your reply.
I do not have the the s.dbph_000* databases plus the SAVE directory with ns.* files inside.
Actually, I do not know how to get electron-phonon databases imported from QE. And the procedure to get the el-ph databases is not presented in the tutorial.
So, can you give me some help? Thanks a lot.
Thanks for your reply.
I do not have the the s.dbph_000* databases plus the SAVE directory with ns.* files inside.
Actually, I do not know how to get electron-phonon databases imported from QE. And the procedure to get the el-ph databases is not presented in the tutorial.
So, can you give me some help? Thanks a lot.
Dr. Yimin Ding
Soochow University, China.
Soochow University, China.
-
elena.cannuccia
- Posts: 23
- Joined: Tue Oct 11, 2016 10:58 am
Re: Databases in examples of Electron-Phonon effects in Si?
Dear Yimin,
I suggest to use Quantum espresso qe-6.1.0.
1) a scf calculation choosing the k grid and setting force_symmorphic=.true.
2) a dVscf calculation, meaning a phonon calculation setting the flag electron_phonon = 'dvscf', and a q grid equivalent to the k grid you used before.
3) a nscf calculation, setting the number of bands nbnd = ... , force_symmorphic=.true. and the same q grid as before
4) an elph calculation setting electron_phonon = 'yambo', and the q grid (the same as before).
once the calculation is completed, you can plug into nscf/*save and type "p2y" . At this point you follow the procedure I wrote you in my first reply.
Elena
I suggest to use Quantum espresso qe-6.1.0.
1) a scf calculation choosing the k grid and setting force_symmorphic=.true.
2) a dVscf calculation, meaning a phonon calculation setting the flag electron_phonon = 'dvscf', and a q grid equivalent to the k grid you used before.
3) a nscf calculation, setting the number of bands nbnd = ... , force_symmorphic=.true. and the same q grid as before
4) an elph calculation setting electron_phonon = 'yambo', and the q grid (the same as before).
once the calculation is completed, you can plug into nscf/*save and type "p2y" . At this point you follow the procedure I wrote you in my first reply.
Elena