[Wien] kgen -so and case.klist_band

[Fecher, Gerhard]

What features of the band structure do you like to show ? e.g.: a certain van Hove singularity, a band gap in one k-direction ?

There is not such a thing like "k-path for a structure",
there are only suggestions for some cases, however, you can select easily the k-path of your choice by using xcrysden, 
but you should have a look on the Bilbao crystallographic server to assign the points and directions correctly.
You also may have a look on SeeK-path: the k-path finder and visualizer  http://materialscloud.org/tools/seekpath/input_structure/,
but again, this are suggestions, usually one selects a k-path to show certain features of the band structure.

No one else but yourself knows what you like to show.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at]
Gesendet: Freitag, 28. Juli 2017 08:52
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] kgen -so and case.klist_band

Do you make a spüin-polariszed calculation ?

If not, there is no symmetry breaking.

If yes, your initso_run is incomplete since you did not tell that it is
spin-polarized ....

On 07/28/2017 02:03 AM, fatima DFT wrote:
> 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
> <mailto: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
>
>
>
>
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--

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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