[QE-users] Calculate phonons only at the interface

[Hari Paudyal]

Hi Christian,

nat_todo  can be used to choose the subset of atoms to be used in the
linear response calculation. Please have a look if that is under your
interest.

Best,
Hari Paudyal
SUNY, Binghamton

On Tue, Nov 5, 2019 at 11:26 AM Christian helman <christian.helman at gmail.com>
wrote:

> Hi
> I just calculate an interface between two compounds. No problem and
> results are as expected.
> however I would like to calculate the phonons at the interface (even
> more electron -phonon coupling but let's start with just phonons).
> Since my unit cell is huge, my question is :
> is there any way to calculate the phonons "only at the interface" by
> allowing to move the interface atoms ?? something like "selective
> dynamics"
> Thanks in advance
>
> --
> Dr. Christian Helman
> Departamento de Neutrones y Reactores
> Centro Atómico Bariloche -CNEA
> Ezequiel Bustillos 9,500 Km - CP 8400
> San Carlos de Bariloche
> Provincia de Rio Negro, Argentina
> Tel:++54-294-444-5100 int 5308
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