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:[email protected] <mailto:email%[email protected]> > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ---------------------------------------------------------------------- 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
