Min Seung Kyu wrote: > Could you give me a sample input for ground state molecular dynamics > in NVT ensemble?
I cannot, but I can tell you what to look for in the documentation: "ion_temperature", "tempw", "tolp", "delta_t", "nraise" . A number of different thermostats are implemented, but not Nose', in PWscf. Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy
