[Wien] kgen -so and case.klist_band

[Peter Blaha]

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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