[Wien] Bug in kgen?

[mazin]

I found strange behavior in the kgen module.

In the outputkgen file there is a list of all k-points with the 
corresponding inequivalent points ("relations"). This starts with the 
37th line in the case.outputkgen file. This information is quite useful 
for postprocessing. I found that this list is always correct if you use 
a non-centered lattice, that is, not body-centered, face-centered, 
base-centered etc, and it is always correct when the number of divisions 
is the same for all reciprocal lattice vectors. However, if you use a 
centered lattice (try fcc, for instance), and division numbers as, say, 
5,5,2, the resulting list is plainly incorrect. It gives "relations" 
with numbers that exceed the number of inequivalent points. Yet the 
actual list of inequivalent points (case.klist) is correct. Any comments?

Thanks
Igor
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Igor Mazin, NRL, code 6390, 4555 Overlook Ave SW, Washington, DC 20375
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