« previous next »
Pages: [1]   Go Down

Author Topic: Ensemble DFT in ATK 2013.8.1 ?  (Read 2528 times)

0 Members and 1 Guest are viewing this topic.

Offline PR

  • Heavy QuantumATK user
  • ***
  • Posts: 28
  • Country: in
  • Reputation: 0
    • View Profile
Ensemble DFT in ATK 2013.8.1 ?
« 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
Logged

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5576
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
Re: Ensemble DFT in ATK 2013.8.1 ?
« Reply #1 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.
Logged
Pages: [1]   Go Up
« previous next »