[SIESTA-L] Electronic temperature in Anneal MD

Thu, 05 Sep 2013 07:41:33 -0700 

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

Attachment: md_anneal.fdf
Description: Binary data

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