Obtaining Eliashberg function

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Obtaining Eliashberg function

Postby sitangshu » Mon Feb 06, 2017 4:09 pm

Dear Sir,

I have obtained the electron phonon quasiparticle corection calculatios in Si bulk via the script eplh_qp with all prerequisites. Since my main motto is to calculate the resistivity, this demands the calculation of Eliashberg function.
Can you please tell how can I do this (I have seen already a script in EPW site, however, it does not take into qp corrections.. )

I went through http://www.yambo-code.org/tutorials/Ele ... /index.php tutorial, however, in this case I am not doing any on mass shell compuation here (the calculation is at 500K). Further, when I started to look for the files ndb.elph_gkkp_fragment* (as mentioned in the yambo website), from the output of the script elph_qp, I found none by this same name, although, I guess the matrix elements are already been calculated in the elphon directory (am I correct?). :roll:

I am sending you the o-.qp which I think contains all the data except eliashberg.. :cry:
Please mention me the steps to get eliashberg data...

With reagrds
Sitangshu
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Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
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Re: Obtaining Eliashberg function

Postby sitangshu » Tue Feb 07, 2017 3:16 pm

Dear Sir,

Now I have obtained the el-ph correction for Si. The qp file contains all the correction levels. I now need to extract the followings:

1. Eliashberg Fan and DW and their sum.
2. Spectral function to plot the electron band structure showing the energy spreading. For example in the paper "Temperature dependent excitonic effects in the optical properties of single layer MoS2".

Please let me know how should I do..

With regards,
Sitangshu
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Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
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sitangshu
 
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Re: Obtaining Eliashberg function

Postby amolina » Tue Feb 07, 2017 4:11 pm

Hi,
to get the Eliashberg Fan and DW you need to print the corresponding netcdf file (uncomment WrgFsq) and use after ypp_ph. You can complement the yambopy tutorial with the one of Elena (see here http://www.yambo-code.org/tutorials/Ele ... /index.php).

To plot a band structure showing the band width is another story. You will need to calculate the spectral function for each band and then plot using a colormap. For that you need the runlevel yambo_ph -g g.
Alejandro Molina-Sánchez
Physics and Materials Research Unit
Campus Limpertsberg
Université du Luxembourg
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Re: Obtaining Eliashberg function

Postby sitangshu » Thu Feb 09, 2017 5:18 am

Dear Alejandro,

Thanks for your suggestions! Now, I indeed able to generate the eliashberg database folder which contains the NetCDF files like ndb.elph_gFsq_fragment_* and ndb.QP.
However, in oder to plot the Fan and DW data, I guess I should proceed to print it first in an output file and then I should be using a plotter.
Please tell me how should I print the eliashberg data in an output file from the database...


WIth regards,

Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
sitangshu
 
Posts: 93
Joined: Thu Jan 05, 2017 8:08 am

Re: Obtaining Eliashberg function

Postby amolina » Thu Feb 09, 2017 8:51 am

Dear Sitangshu,

in order to read the EF from the netCDF file you can use ypp_ph, the runlevel -s e. Please, check that it works. A detail tutorial is here

http://www.yambo-code.org/tutorials/Electron_Phonon/index.php
Alejandro Molina-Sánchez
Physics and Materials Research Unit
Campus Limpertsberg
Université du Luxembourg
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Re: Obtaining Eliashberg function

Postby sitangshu » Thu Feb 09, 2017 1:34 pm

Dear Alejandro,

Thanks for your suggestions. I got the results finally!! ;)

Regards
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
sitangshu
 
Posts: 93
Joined: Thu Jan 05, 2017 8:08 am


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