Forum EPW
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print out g(Re,q) (analogue of printgkk in real space)
http://epwforum.uk/viewtopic.php?f=3&t=1165
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Author:  SaraFiore [ Wed Jul 03, 2019 3:41 pm ]
Post subject:  print out g(Re,q) (analogue of printgkk in real space)

Dear experts,
by default it is possible to print the electron-phonon vertex |g| (in meV) for each q-point, k-point, i-band, j-band and modes using prtgkk.

I need to evaluate g_{m,n,nu}(Re,q) = electron phonon matrix elements in the Wannier basis
i.e. equation (34) e (35) of https://journals.aps.org/prb/pdf/10.1103/PhysRevB.76.165108

Is there any way I can make EPW print it out without changing the code?

And if I have to change the code, may I have some hints?

Thank you in advance

Sara Fiore
PhD student ETH Zurich

Author:  sponce [ Tue Jul 09, 2019 1:36 pm ]
Post subject:  Re: print out g(Re,q) (analogue of printgkk in real space)

Hello,

Not by default. You need to look into the subroutines ephbloch2wane and ephbloch2wanp which are responsible for the two step transformation from coarse Bloch space to real space.

Best,
Samuel

Author:  adenchfi [ Thu Jul 11, 2019 9:43 pm ]
Post subject:  Re: print out g(Re,q) (analogue of printgkk in real space)

I would also be interested in some option to enable printing of these elements. Being able to have the real-space (Wannier) representation of the electron-phonon coupling as well as the Wannierized phonon omega_{i nu} (energies of Wannierized phonon branches) printed out would be great for further studies with model Hamiltonians.

I can try hacking the code to print them (as I've seen suggested in other threads), but figured I'd at least contribute my interest to this feature officially becoming part of the code.

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