Thanks a lot for your quick answer!
Kind regards,
C. Tiusan
La 14.11.2020 10:58, Peter Blaha a scris:
I'm not sure what the purpose of this should be, but anyway:
Generate the desired k-mesh using xcrysden
x lapw1 -band
This gives you case.energy, where all energies are listed in a fairly
convenient way.
Now you need to write your own program, forinstance with a Histogram
method.
Generate an energy grid with a delta-E and count the number of
eigenvalues within each delta-E
Am 14.11.2020 um 08:52 schrieb Coriolan TIUSAN:
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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