[Wien] bug for spaghetti for monoclinic CXZ lattices AND spin-orbit

[Peter Blaha]

Igor Mazin posted a bug report that the coordinates of k-points in a bandstructure
calculation for a   monoclinic CXZ lattice   with and without spin-orbit    are different.

I could verify this problem and in the present version the k-points  with SO are wrong.
(this concerns only the length of the different directions or the coordinates in case.spaghetti_ene).

Calculations for other symmetries, ... are not concerned.

I fixed the problem by modification of   SRC_lapw1/prtkpt.F  and SRC_spaghetti/cartco.f
which means that I adjusted spaghetti to be compatible with case.outputso, (which prints the
k-points in "conventional coordinates" instead of "primitive" ones, as given in case.klist),
but no longer with the "old" case.output1.

Thus, when you apply the change in spaghetti, you must also apply it in lapw1 and
rerun the bandstructure (x lapw1 -band), since the output1 file needs to be different!!

Regards
-- 

                                       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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