Would you please guide me about the temperature of quantum espresso calculations? For example, relax analysis or phonon analysis is in 0 Kelvin or room temperature?
Dear Shiva Shojaei Manesh even I never did any calculations with QE, the manual says that a thermostat at a specific temperature can be activated for phonons and also electrons, look at page: 49 of the following file:
http://www.ehu.eus/sgi/ARCHIVOS/espresso
It says also that you need to have a thermodynamical ensemble, i.e., for example canonical, grand canonical, and so on.
Let us wait for a specialist to answer your inquiry exactly.
Thanks for your answers, but I have another question. In this link "https://www.quantum-espresso.org/Doc/INPUT_PW.html" there are input file descriptions for pw.x program. In the description of "tempw", it is mentioned that Default: 300.D0, i.e., it is in a temperature room. Does it mean that all calculations are in Default 300.D0?