[Pw_forum] projected band structure and Fermi surface calculation

Peng Chen pchen229 at illinois.edu
Mon Mar 31 21:43:36 CEST 2014

Dear QE users,

Is it possible to project band structure onto atoms like projected DOS? Eg.
for the slab calculation, I am interested in how much the first layer atoms
contributes to the surface band. For the heretostructure 1 monolayer
A+substrate B, I am wondering how much A atoms contribute to the interface
band structure. I tried k-resolved DOS, but the result image is too fuzzy
to identify the bands. Any suggestions are greatly appreciated!

Another problem is related to Fermi surface calculation. Can I calculate
Fermi surface for a slab? I followed example08, but always get error:
     Error in routine irrek_nc (1):
     Internal problem with k points
I think the only difference is that bulk is used in example08.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140331/865b1810/attachment.html>

More information about the users mailing list