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 <[email protected]> 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 < > [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 > > _______________________________________________ > 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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