[QE-users] deformation potential with Quantum Espresso

mohammad mahdi khatami mmkh68roozbeh at gmail.com
Sun Mar 11 14:50:00 CET 2018


Dear QE team,

I am using Quantum espresso and I want to obtain deformation potential of a
honey comb structure. I just saw in the QE user guide that these are the
steps:
1. Run pw.x with occupation = "tetrahedra_opt" and K_POINT automatic.
2. Run ph.x with lshift_q = .true. and electron_phonon = "" (or unset it)
to generate the dynamical matrix and the deformation potential (in
_ph*/{prefix}_q*/) of each q.

So I run my scf code and then run the ph input file with specifying a q
point (0.333333 0.577370 0.0). I have a gra.dyn in the code folder and some
files with xml, wfc, drho, and dv in the tmp_dir. Where can I find the
deformation potentials and with what name?

Yours,
Mohammad Mahdi Khatami
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180311/e01ab358/attachment.html>


More information about the users mailing list