Hi Pedram, MD temperature is "reaĺ", thermodynamic temperature. Electronic temperature is just a smearing parameter for the Fermi surface, that easies the computation of integrals in reciprocal space involving occupied states. You could use the MP scheme instead of the FD one, thus loosing connection with any statistical distribution. Or even choose zero, with possible horrible effects on SCF convergence.
Bye, bye, Roberto On 09/05/2013 11:41 AM, pedram heidari wrote:
Hi, I have problem with temperatures in MD Anneal in Si.fdf that is present in "tests" directory in siesta code. (I have enclosed the .fdf) There, I can see the electronic temperature is 300K and two other parameters as: MD.InitialTemperature 100 K MD.TargetTemperature 600 K To my understanding, the electronic temperature comes from the fermi-dirac distribution and deals with the valence "electrons" but MD temperatures come from Maxwell-Boltzmann distribution for "atoms" and should consider the role of the nuclei as well, if I am not mistaken. What is exactly the point of mentioning the temperature in two different distributions in one MD simulation? Thanks, Pedram
