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 > >
