QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Jahanzaib on September 27, 2022, 16:58

Title: Role of electron temperature in device calculation
Post by: Jahanzaib on September 27, 2022, 16:58
I am doing device calculation and the left and right electron temperature is 300K by default, so this temperature gives poor convergences so I can't find out the role of electron temperature in device calculation. Can anyone guide me a bit?
Title: Re: Role of electron temperature in device calculation
Post by: Anders Blom on September 28, 2022, 23:46
It's basically just a smearing parameter for the Fermi distribution function. Although the temperature can affect convergence, it usually not the main reason why something does not converge. Things like k-point sampling and in general how the system was set up geometrically are often more important.