Author Topic: Calculate the magnetic moment for PAW calculations  (Read 1343 times)

0 Members and 1 Guest are viewing this topic.

Offline maj7293

  • Regular QuantumATK user
  • **
  • Posts: 7
  • Country: pl
  • Reputation: 0
    • View Profile
Calculate the magnetic moment for PAW calculations
« on: August 17, 2023, 17:01 »
Dear all,

I have calculate the Spin orbit calculations of Eu using PAW calculator (SO-GGA) and I need now to calculate the magnetic moment per atom but ATK doesn't have the module for calculating MullikenPopulation. Is there anyone to help me how can I calculate the magnetic moment for this type of calculations?

* Of course if anybody know how can I find the fully relativistic pseudo potential for LCAO calculator, I will be appreciated.

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5435
  • Country: dk
  • Reputation: 89
    • View Profile
    • QuantumATK at Synopsys
Re: Calculate the magnetic moment for PAW calculations
« Reply #1 on: August 17, 2023, 20:30 »
For planewave basis sets, you can use Bader charges instead