[Wien] Is it a SPAGHETTI bug?

[Peter Blaha]

Do you see the same in the ps file, or only in the agr file ?

Am 12.05.2017 um 22:59 schrieb Kefeng wang:
> Dear all,
>
> I am using wien 16.1 to perform the DFT calculations for RhSb3. For the
> scf calculations, I used 3000 k points and everything goes well.
> However, when I plotted band structure using spaghetti, the position of
> the vertical line corresponding to the high symmetry k points is wrong
> when I used 500 k points. If I reduced the number of k points to 100, it
> turns out no problem.  you can found the further information  in the
> case.bands.agr files below or the enclosed figures:
>
> case. bands.agr for 500 k points:
>
> @ xaxis  tick major   0, 0.00000
>  @ xaxis  ticklabel            0 ,"H           "
> @ xaxis  tick major   1, 0.37122
>  @ xaxis  ticklabel            1 ,"            "
> @ xaxis  tick major   2, 0.61480
>  @ xaxis  ticklabel            2 ,"N           "
>
> case. bands.agr for 100 k points:
>
> @ xaxis  tick major   0, 0.00000
>  @ xaxis  ticklabel            0 ,"H           "
> @ xaxis  tick major   1, 0.36014
>  @ xaxis  ticklabel            1 ,"\xG"
> @ xaxis  tick major   2, 0.61480
>  @ xaxis  ticklabel            2 ,"N           "
>
> You can see in the lower case. bands.agr file, the verticle line
> corresponding to Gamma point is in the right place while it is wrong in
> the upper case.bands.agr file. Does anybody encounter this kind of
> problem or is it a spaghetti bug? Thanks in advance!
>
> Best,
> K. Wang
>
>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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