Thanks for your help.
I think I got it now.
Zitat von Marcos Veríssimo Alves <[email protected]>:
As far as I remember, the way siesta does the division of the x-axis from
one point to the other is to calculate the length of the vector joining the
initial and final points in k-space, then divide this length by the number
of points along the direction, defining a delta_l for the direction
considered. It starts from zero and then accumulates the different delta_l '
s as it changes direction. Gnubands only orders the bands contained in the
bands file, in a "gnuplottable" fashion. Is that what you wish to know?
Cheers,
Marcos
On Wed, Jun 15, 2011 at 12:22 PM, Jan Sommer <
[email protected]> wrote:
Dear siesta-users,
It's maybe an easy question, but I have some problems understanding the
scale of the x-axis in a band structure file (after a gnubands run).
If I compare the results from siesta with some from e.g. atk.
The results of both seem to fit. But I have to shift one plot in
x-direction in order to be able to plot them on top of each other.
I noticed, that atk would use a x-range from -x to x while siesta gave me a
range from approx. 0 to 2x. The same inconsitencies occur with other
programs.
I have somehow problems understanding the cause of that difference. Maybe
someone could give me some hints?
Thank you in advance.
Best Regards,
Jan
