[Wien] kgen -so and case.klist_band

fatima DFT fatimadft5 at gmail.com
Tue Jul 25 11:12:56 CEST 2017


Dear Wien2k Users,
I am doing -SO calculation to calculate the optical properties.
In UG unser point number 9.1 it is mentioned that "Since SO may break
symmetry in certain space groups".
I run scf with 6x6x6 mesh and for electronic and optical properties I want
to increases the k-mesh.

Should I use "x kgen -so" or "x kegn" is enough?
During initso_lapw I do not see any message regarding break in symmetry.

Next:
In literature, people reported the band structure for lattice parameters
c>a>b.
I have the same structure with b>a>c.

When I visualize the Brillouin zone in xcrysden for both structure I see
the same path for both structures.

For example, the k-path for a structure having c>a>b is G-M-L-R-S (with
some specific positions) then I see the same k-path with the same position
to each k-point.

Can I use case.klist_band file from any one structure?

Regards
Fatima
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