[Wien] Finite temperature DFT: electronic free energy

[Sabry Moustafa]

Hi;

I am interested in the electronic free energy (F=E-TS) using the finite 
temperature DFT using Fermi-Dirac statistics (i.e., Mermin's extension 
to 0 K DFT) -- i.e., I am not just looking for Fermi-Dirac as a 
broadening/smearing technique. So,how this can be done in WIEN2k?

It looks like I have to define "-fermits X" in the init_lapw command 
(where X= kT, in Ry). But when I did (T=1000K in my case):

init_lapw -b -fermits 0.00633

I got "fermit: Undefined variable." at the end. This is fixed though 
when defined fermit as well:

init_lapw -b -fermit 0.00633 -fermits 0.00633

So, do I have to define both?


Also, where can I find this "free energy F". It does not seem to be the 
"TOTAL ENERGY" in case.scf. Seems like I need to add this "TOTAL ENERGY" 
(E) to "-T*Entr" (-TS) in case.output2 file to get F?


Thanks ;

Sabry


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Sabry G. Moustafa, Ph.D.
Department of Chemical and Biological Engineering,
University at Buffalo, The State University of New York.
511 Furnas Hall
Buffalo, NY 14260-4200
716-645-1186 (office)
716-239-8543 (cell)

E-mail: sabrygad at buffalo.edu <mailto:sabrygad at buffalo.edu>
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