[QE-users] Calculate phonons only at the interface

[Hari Paudyal]

Hi Christian,

I think it should work with EPW if you correctly save the ".dvscf" files.
If anything, you can post your questions on EPW forum (http://epwforum.uk/)
and someone will definitely help you.

Best,
Hari Paudyal
SUNY, Binghamton

On Thu, Nov 7, 2019 at 7:51 AM Christian helman <christian.helman at gmail.com>
wrote:

> 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
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>>
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> _______________________________________________
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