Author Topic: Atk 10.8 and 10.8.1  (Read 3470 times)

0 Members and 1 Guest are viewing this topic.

Offline jdgayles16

  • QuantumATK Guru
  • ****
  • Posts: 108
  • Reputation: 0
    • View Profile
Atk 10.8 and 10.8.1
« on: October 6, 2010, 04:50 »
It seems my DOS has 25 or more states/energy in 10.8.1 as compared to 10.8?


any suggestions

Offline Nordland

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 812
  • Reputation: 18
    • View Profile
Re: Atk 10.8 and 10.8.1
« Reply #1 on: October 6, 2010, 09:27 »
Yes.

In ATK 10.8 there were some inconsistency between transmission, density of states, current and conductance.

For some quantities it was the sum of the both spins and in other it was per spin channel.
In order for all quantities behaving correctly, it has now been scaled accordingly, such that
if you can calculate the density of states for an unpolarized system using unpolarized parameters and plot the
density of states, you will get the same plot if you calculate the system using spin and adding each spin-channel together. So now you can always directly compare results between spin-polarized calculation and unpolarized calculations.

Comparing the density of states from ATK 10.8 to ATK 10.8.1, it would appears to be scaled by a factor of 2.