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 <[email protected]> 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 [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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