[Wien] Re Plotting k-points

[Peter Blaha]

Most likely you have requested a "shifted" mesh ???
This shift is not "printed" in outputkgen, but it is used internally
(the K point (0,0,0) is actually shifted by some fractions...)
-- 
Dear Wien Users,

Thank you for your help answering a previous question I had. I was wondering
if I could have help for a further clarification of the case.outputkgen
file. I have been unable to find a step by step explanation of the
calculations being performed, and if you could direct me to one I would
greatly appreciate it.

If that doesn't exist, perhaps you could clarify some of the following
points.

I'd like to be able to plot the reduced mesh in case.klist file in kspace
and from there perform symmetry operations to obtain the full mesh.

If I understand correctly, the first list in case.outputkgen divides the
paralelepiped formed by the basis of reciprocal lattice vectors. The program
later performs some symmetry operations to define equivalent points, but can
anyone explain how these symmetry operations work and why for data such as
point    coordinates     relation
     1        0   0   0       1   0.12500   0.12500
     2        0   0   1       2   0.25000   0.25000
     3        0   0   2       3   0.25000   0.25000
     4        0   0   3       4   0.25000   0.25000
     5        0   0   4       5   0.25000   0.25000
     6        0   0   5       4   0.25000   0.50000
     7        0   0   6       3   0.25000   0.50000
     8        0   0   7       2   0.25000   0.50000
     9        0   0   8       1   0.25000   0.37500
    10        0   0   9      10   0.25000   0.25000
    11        0   0  10       1   0.12500   0.50000
...
  points 1,9,11 are equivalent but point 10 has no equivalence among these
other points.
                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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