QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: PR on December 18, 2014, 05:04

Title: Ensemble DFT in ATK 2013.8.1 ?
Post by: PR on December 18, 2014, 05:04

Hello,
I am doing some simulations using DFT LDA for crystal geometry optimization and bandstructure calculation at 300K temperature in ATk 2013.8.1.
My question is that when we say the simulation is done at 300k, does it mean that ATk is using ensemble DFT method for geometry optimization.



Thanks
PR

Title: Re: Ensemble DFT in ATK 2013.8.1 ?
Post by: Anders Blom on December 18, 2014, 06:02

No, it's to control the width of the Fermi distribution. So it's an electron temperature (maybe we should rename the keyword...), not a lattice temperature.