Hi, Probably ~0.39=0.5*pi/a ?
Regards Henrik 2011/6/16 Jan Sommer <[email protected]> > Ok, I noticed again something which confuses me. > If I define: > > BandLinesScale ReciprocalLatticeVectors > %block BandLines > 1 0.00 0.00 0.00 > 70 0.00 0.00 0.50 > %endblock BandLines > > Shouldn't the plot range be from 0 to 0.5 then? But it only goes up to > ~0.39 . > How does this work? > > Best Regards, > > Jan > > > 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 >>> >>> >>> >> > >
