[Wien] kgen -so and case.klist_band

[fatima DFT]

Dear Peter Sir and other users,
I am waiting for a response for my query.

Sincerely
Fatima

On Tue, Jul 25, 2017 at 2:42 PM, fatima DFT <fatimadft5 at gmail.com> wrote:

> 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170728/9f1ece8e/attachment-0001.html>