[Pw_forum] spin polarization

Mostafa Youssef myoussef at mit.edu
Fri Jun 12 04:19:26 CEST 2015


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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150612/4090e665/attachment.html>


More information about the users mailing list