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Author Topic: Calculate the magnetic moment for PAW calculations  (Read 6496 times)

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Offline maj7293

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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.
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Offline Anders Blom

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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
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