Couldn't reproduce phonon bandstructure with EPW but electron bandstructure is accurate.

[psharma]

Hi Hari,

Thanks a lot for your reply. I'm sorry for the vague question.
My question was based on my result that if I take "default" value lifc = False, I got incorrect phonon dispersion but a correct dispersion with it being true.
So, I don't quite fully understand that how the phonon wannierization is done without reading the force constants from q2r output (isn't it calculated using eigenvectors of the dyn matrices for the transform?) and why was I getting incorrect result with default value.
Thank you so much for your time and help.

Best,
Prachi.

[krishnendu]

Hello,

In the "Calculations of superconducting Tc" tutorial of 2024 EPW School, in the exercise of Pb, we have in epw1.in :

wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 X 0.00 0.50 0.50'
wdata(4) = 'X 0.00 0.50 0.50 W 0.25 0.50 0.75'
wdata(5) = 'W 0.25 0.50 0.75 L 0.50 0.50 0.50'
wdata(6) = 'L 0.50 0.50 0.50 K 0.375 0.375 0.75'
wdata(7) = 'K 0.375 0.375 0.75 G 0.00 0.00 0.00'
wdata(8) = 'G 0.00 0.00 0.00 L 0.50 0.50 0.50'
wdata(9) = 'end kpoint_path'
wdata(10) = 'bands_plot_format = gnuplot'

To get the phonon band structure can you please let me know, how to modify, the inputs for bands_plot, begin kpoint_path and end kpoint_path ?
Thank you,
Krishnendu