[Pw_forum] spin polarization

[Mostafa Youssef]

Hi Tayebeh

I think all what you need to calculate a helix of magntic moments for Co ions in  SrCO3 would be:

1- Noncollinear calculations.
2- A larger supercell to accommodate the helix.
3- Fully relativistic pseudopotentials (such as those in Pslib)
4- Define different Co species each with different direction for the magnetic moment
5- You might also wish to use vc_relax rather than relax with cell_dofree to fix the volume but vary the shape of the cell. Or just vc_relax if you want to get a quick answer.


I think all these ingredients are available and Pwscf is ready to tackle SrCO3 !


Mostafa Youssef
MIT

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