[QE-users] Magnetic anisotropy energy in QE 6.3

Marcos Veríssimo Alves marcos.verissimo.alves at gmail.com
Thu Jul 12 10:01:24 CEST 2018


Hi all,

Browsing QE 6.3's documentation, I saw that MAE can be calculated as a
post-processing step to a pw.x scf calculation. What is the exact procedure
followed? I.e., in the post-processing calculation is the spin density
rotated, and then SOC is included? Is there any reference that details the
procedure used when the MFT is applied in Espresso?

Best regards,

Marcos
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180712/b2cc54b6/attachment.html>


More information about the users mailing list