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:[email protected]
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