[Pw_forum] electronic free energy

[Masoud Rahbar]

Hi everyone
I need to calculate the electronic free energy as a function of temperature
in QE. There are some discussions on that in pw forum. As I understood we
need to do dft calculations with fermi-dirac smearing and the temperature
is included by smearing width. But unfortunately I couldn't find out how
exactly it is calculated. What is the energy obtained from fermi-dirac
calculations mean?, and also is smearing width the same as degauss in QE?
Can someone please help me maybe with a step by step instructions.

Best Wishes
Masoud Rahbar Niazi
PhD candidate in material science and engineering
Tarbiat Modares University,Tehran,Iran
email:masoudrahbar09 at gmail.com
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