spectral function plotting along the BZ

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spectral function plotting along the BZ

Postby sitangshu » Tue Feb 13, 2018 6:55 am

Dear Sir,

How can I plot the electron-phonon spectral function along the BZ route. This is not actually mentioned in the tutorial..... I have done already the SF analysis (yambo_ph -g g) at each k-point and for each band, however, when I am using the color map to plot, I am only able to generate the plot along the regular k-grid and not along the BZ.
Can you please let me know?

Regards,
Sitangshu
Sitangshu Bhattacharya
Indian Institute of Information Technology-Allahabad
India
Web-page: http://profile.iiita.ac.in/sitangshu/
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Re: spectral function plotting along the BZ

Postby amolina » Tue Feb 13, 2018 8:53 am

Dear Sitangshu,
we haven't included any section to explain how to plot the band structure using the spectral functions. You have several codes to make the job as gnuplot or python. But before you need to calculate the spectral functions in a path along the BZ. You can do that by changing the non self-consistent calculation of QE to calculate a band dispersion and not a regular k-grid.
Alejandro.
Alejandro Molina-Sánchez
Physics and Materials Research Unit
Campus Limpertsberg
Université du Luxembourg
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Re: spectral function plotting along the BZ

Postby sitangshu » Tue Feb 13, 2018 9:52 am

Thanks Alejandro,

I guess I understood.. This would mean I need to recalculate the electron-phonon matrix elements using the bands interpolated data instead of nscf. Right! :o

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: spectral function plotting along the BZ

Postby amolina » Tue Feb 13, 2018 10:35 am

Yes, you will have to recalculate the step 04elph.in in yambopy tutorial, but this time with the k points of the path. This part is not very time consuming compared with the calculation of the step 02ph.in
Cheers,
Alejandro.
Alejandro Molina-Sánchez
Physics and Materials Research Unit
Campus Limpertsberg
Université du Luxembourg
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Re: spectral function plotting along the BZ

Postby sitangshu » Tue Feb 13, 2018 10:46 am

Thanks, Alejandro for your response.

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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