[Pw_forum] electronic free energy

[Nicola Marzari]

http://theossrv1.epfl.ch/Main/ElectronicTemperature



On 30/09/2017 10:19, Masoud Rahbar wrote:
> 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 <mailto:email%3Amasoudrahbar09 at gmail.com>
> 
> 
> 
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-- 
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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project