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 <wangk...@gmail.com
<mailto:wangk...@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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