[Wien] Partial DOS calculation alomnh high symmetry direction

Coriolan TIUSAN coriolan.tiusan at phys.utcluj.ro
Sat Nov 14 08:52:34 CET 2020


Dear wien2k users,

I have a technical question if somebody could help from own experience 
or provide some hints.

I would like to calculate DOS by only considering the k points belonging 
to one specific high symmetry direction (not from all the BZ). For 
instance Delta direction....

Do you have any suggestion for doing that with existing/implemented 
wien2k tools?

I know that using xcrysden one can generate the klist (like for bands 
calculations). However, I see two problems:

(i) First, without using the kgen script the case.kgen would miss...

(ii) Second,as clearly mentioned in the user guide, in  order to 
calculate DOS a case.vector file corresponding to a “tetrahedral” k-mesh 
is required, k-mesh as for band structurenot being suitable.

However, I wonder if there would be any possibility to do the single k 
line (high-symmetry direction) DOS projection?

With thanks in advance and kind regards,

Coriolan Tiusan




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