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
