Plotting wannier bands immediately after wannierization

[CHILLL]

Dear experts and users ,

Is there a way to plot the wannier bands right after the westernization is performed by EPW?
I know that there is a flag band_plot = .true., but it seems that it works only after the electron-phonon matrix elements are calculated as well as everything (e.g Hamiltonian) is written in wannier basis. It would be great if I could check the wannier-intepolated electronic bands without having to do all these steps.

Thank you.
Best,
Mikhail

[hlee]

Dear Mikhail:

The simplest method is to plot Wannier-interpolated bands after Wannierization in library call to Wannier90.
You just need to add relevant inputs using the input flag of wdata to epw.in .

Please check the following example:
(From QE-path/test-suite/epw_metal/epw1.in)

Code: Select all

  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'

Sincerely,

H. Lee