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
