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QuantumATK => Scripts, Tutorials and Applications => Topic started by: maj7293 on August 17, 2023, 17:01

Title: Calculate the magnetic moment for PAW calculations
Post by: maj7293 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.

Title: Re: Calculate the magnetic moment for PAW calculations
Post by: Anders Blom on August 17, 2023, 20:30

For planewave basis sets, you can use Bader charges instead