Author Topic: Noncollinear Mulliken Population  (Read 90 times)

0 Members and 1 Guest are viewing this topic.

Offline NW

  • Heavy ATK user
  • ***
  • Posts: 54
  • Country: se
  • Reputation: 0
    • View Profile
Noncollinear Mulliken Population
« on: July 26, 2019, 14:27 »
Hi,

In the output of Mulliken Population for Noncollinear calculation, we can find the total Spin Magnetic Moment. What is the unit of the value? is it atomic unit or SI?

Thanks

Offline Daniele Stradi

  • QuantumWise Staff
  • Supreme ATK Wizard
  • *****
  • Posts: 274
  • Country: dk
  • Reputation: 3
    • View Profile
Re: Noncollinear Mulliken Population
« Reply #1 on: July 30, 2019, 08:58 »
In QuantumATK-P-2019.03, the total spin magnetic moment is actually printed out in the MullikenPopulation object.

If you are using an older version of QuantumATK, you should calculated youself the difference between the spin-up and the spin-down components of the Mulliken population. Notice however that in a non-collinear framework, this difference may not correspond to the total magnetic moment.

Best,
Daniele


Offline NW

  • Heavy ATK user
  • ***
  • Posts: 54
  • Country: se
  • Reputation: 0
    • View Profile
Re: Noncollinear Mulliken Population
« Reply #2 on: July 30, 2019, 11:27 »
Thank you Daniele. But my question is about the Unit of the total spin magnetic moment in output file.

Offline Daniele Stradi

  • QuantumWise Staff
  • Supreme ATK Wizard
  • *****
  • Posts: 274
  • Country: dk
  • Reputation: 3
    • View Profile
Re: Noncollinear Mulliken Population
« Reply #3 on: July 31, 2019, 09:52 »
The magnetic moment is expressed in units of Bohr magneton.