[Wien] Bandstructure Plot Splits

[Peter Blaha]

It seems to be some low symmetry case ?

WIEN2k determines "directions" and finds correctly, that the direction 
changes (drawing a line). On the other hand, it calculates the distance 
between points, and if this distance suddenly increases a lot (as in 
your case), it "thinks" there should be an offset.

In addition, I can see that even the intervals are not the same (97 or 
98) in the second direction.

Maybe some rounding problem in xcrysden ??

Try using a denser mesh in the second direction.




On 05/01/2015 06:58 PM, Ryky Nelson wrote:
> Hi wien2k users,
>
> I'm trying to plot a bandstructure for Ta2PdSe6 with the attached
> Ta_2Pd_Se_6.klist_band. After following the normal procedure I got the
> plot (BSTa_2Pd_Se_6_total.pdf) with two windows although there is no
> skip in the k-point list. Could anybody help me figure out why the
> windows split and the solution to this problem?
>
> Thank you!
>
> Best, Ryky
>
>
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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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