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

Responder a