[Wien] Strange k-vectors in case.spaghetti_ene

[Peter Blaha]

Just cleaning my emails, so I don't remember if I already answered this:

Of course the 0.76823 are actual inverse lenght units, i.e. (1 0 0) is 
multiplied by 2pi/a ....

PS: the fourth column is an x-lenght and gives the accumulated 
distance from the first k-point. It could be used in an x-y plotting 
program as x-coordinate of the plot.

> X            40    0    0   40  2.0
> 
> (from line no. 81 in fcc.klist)
> 
> So the X-point here is at (1,0,0) in units of 2*pi/a. However, if you look
> at k-vector no. 81 in the corresponding case.spaghetti_ene, you will find
> that it looks like:
> 
>    0.76823   0.00000   0.00000   1.97677 -56.51489
> 
> What are the units and the coordinate system used here? How is the vector
> (0.76823,0,0) calculated from the input (1,0,0)? I know that when the
> coordinate system is non-carthesian, the k-vectors are converted to a
> carthesian system, but that is not necessary here, right?


                                      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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