[QE-users] Calculate phonons only at the interface

Christian helman christian.helman at gmail.com
Tue Nov 5 17:25:10 CET 2019


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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