[QE-users] Calculate phonons only at the interface

[Christian helman]

Thanks Hari
I should read carefully the manual next time.
Is it compatible with epw?

Thanks!

El mar., 5 nov. 2019 13:41, Hari Paudyal <hpaudya1 at binghamton.edu> escribió:

> 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
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20191107/4768826a/attachment.html>