[Wien] Half metal, Fermi surfaces

[Tran, Fabien]

Hi,

Which functional are you using? If you are using DFT+U, then "xcrysden --wien_fermisurface" does not work by only clicking the buttons.

With DFT+U, you need to calculate the eigenvalues in the terminal with -orb [x lapw1 -up/dn -orb].

xcrysden does not provide a way to add -orb.


Another problem may be due to the k-mesh (but I doubt it is the case): maybe the k-mesh for band/DOS is too coarse to catch k-points where the bands cross the Fermi energy.


F. Tran

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of delamora <delamora at unam.mx>
Sent: Monday, March 2, 2020 5:26 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Half metal, Fermi surfaces

Dear Wien2k community,
I have a half metal system, a dn spin gap can be seen in the bands and DOS, but when the Fermi surfaces are calculated there are some Fermi surfaces both, up and dn, directions

Cheers

Pablo
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