[Wien] Is it a SPAGHETTI bug?

[Peter Blaha]

I could confirm the problem.

I detect a "line" by checking the change of length between the k-points 
in the list.
At present the limit is 10^-5, but your mesh is so fine, that the 
changes are so small, that this limit is only reached a couple of points 
later. Therefore the "shift".

Edit bz_lin.f and reduce   TOLER to eg. 1.d-7. Recompile and copy
cp spaghetti ..

Regards

Am 15.05.2017 um 15:07 schrieb Kefeng wang:
> Dear Prof. Blaha,
>
> Thanks a lot for your reply. Yes, It is the same in ps file. I feel very
> confused.
>
> Best,
> K. Wang
>
> On Fri, May 12, 2017 at 4:59 PM, Kefeng wang <wangkf80 at gmail.com
> <mailto:wangkf80 at gmail.com>> wrote:
>
>     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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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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