[Pw_forum] projected band structure and Fermi surface calculation
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.
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