[Wien] Is it a SPAGHETTI bug?

Kefeng wang wangkf80 at gmail.com
Fri May 12 22:59:49 CEST 2017


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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