[Wien] kgen -so and case.klist_band

[Md. Fhokrul Islam]

Hi Fatima,


To generate k-mesh with spin orbit you need to use -so switch.

x kgen -so.

hf]

The shape of the Brillouin zone depends on the structure of your unit cell. For example if you
have two rectangular cells with lattice constants, c > a > b and b > a > c, both of them will have
rectangular Brillouin zone. So the high symmetry points, G, M etc should be also same for both.
However, to calculate bandstructure, the number of k-points along a k-path, say G-M path, will
depend on the lattice constants. So to get an uniform distribution of k-points in the entire k-path
you should use the k-path for the structure you are using for your calculation.

By the way, when you run spaghetti to generate bandstructure, please keep in mind you also need
to use -so switch:

x spaghetti -so


best,
Fhokrul



________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of fatima DFT <fatimadft5 at gmail.com>
Sent: Friday, July 28, 2017 12:03 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] kgen -so and case.klist_band

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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