[Wien] Bandstructure calculation

[Stefaan Cottenier]

NOTE FOR THE AUTHORS: a description of case.klist seems to be absent in the
UG. Maybe something to add to section 6.5 ?

And now to your question:

> I use the following klist in job.in1 for calculating bandstructure. what
> is the meaning for each column? If I want to change from 20 points to 60
> points for the same range, how should I change the klist ?
>
> R             0    0   20   40  8.0 -0.5  1.5      simple cubic  template
>               0    0   19   40 24.0
>               0    0   18   40 24.0
>               0    0   17   40 12.0

first column: proportional to the k_x component (must be integer)
second column: proportional to the k_y component (integer)
third column: proportional to the k_z component (integer)
fourth column: the proportionality constant (integer, divide the preceding
three numbers by this one)

Hence, your second line '0 0 19 40' means a k-vector with components (0/40,
0/40, 19/40).

fourth column: the weight of this point (depends on the point symmetry at
that point in the BZ).

To insert more points for the same range, you can

1) either use Xcrysden (most straightforward)
2) add additional points according to the recipy given above [(0/80, 0/80,
39/80) etc.], but you have to care about the weights.

Stefaan