dr. Roberto Pasianot, dr. Andrei Posnikov, Thanks for the replies.I have a question about the following:
*"You may wish to start calculation with its value of say 300 - 600 K but then take care to reduce it to a small enough value that the total energy does not vary with it any more."* Does this mean in CG type of run and MD, once I have optimized my structure with low band-gap and 300K smearing, I should reduce the "electronic temperature" to go on calculating other properties, such as polarization? Regards, Pedram On Thu, Sep 5, 2013 at 7:48 PM, Roberto Pasianot <pasia...@cnea.gov.ar>wrote: > 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 >> >> >
