Dear Diana, I don't think there is a rotation of nominal reciprocal vectors. However, in case of doubt, you can generate the k-points which are printed, and will give a clue. For example, (1 1 1) divisions with 0.5 shift each yield the half-endpoints of each reciprocal vector.
Best regards Andrei Postnikov > Thanks Abraham, > > My problem is more that I don't know the rotation angle. In VASP I often > have the problem that the reciprocal lattice vectors I generate from the > cross products are off by a rotation angle from the ones VASP generates. I > will try to do it anyway. > > All the best, > > Diana > > Diana M. Otálvaro > PhD Candidate > > Computational Material Science > MESA+ Institute of Nanotechnology > University of Twente. > Enschede, Nederland > ________________________________ > From: [email protected] [[email protected]] on behalf of > Abraham Hmiel [[email protected]] > Sent: Friday, September 27, 2013 7:05 PM > To: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta > Subject: Re: [SIESTA-L] reciprocal lattice vectors in SIESTA > > Hello Diana, > > As far as I'm aware, SIESTA doesn't print the reciprocal lattice vectors > by default and no keyword exists to print them. However, it is relatively > easy to create a short script in python or Matlab or such a program that > will calculate them by inputting the unit cell vectors and then taking > cross products (http://www.lcst-cn.org/Solid%20State%20Physics/Ch22.html) > or, if you're ambitious, you can modify the code to print them in a new > file or something. > > Regards, > > Abraham Hmiel > Katherine Belz Groves Fellow in Nanoscience > Xue Group, SUNY College of Nanoscale Science and Engineering > http://abehmiel.net/about > >
