[Wien] Bandstructure Plot Splits

[Ryky Nelson]

Hi Peter,

Thank you very much for the suggestions!

Yes, it's a low symmetry case (a monoclinic system). The k-mesh was
actually produced by a different code (not by xcrysden)  but I'll try your
suggestion to make it denser.

Best, Ryky

On Mon, May 4, 2015 at 6:02 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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