> I am trying to calculate the band structure for 20 or so Ni atoms. > However, > Siesta repeats the cluster I specify and I end up with calculations that > has > more than 500 atoms. Is there anyway, I can stop the periodic repetition?
Choose the unit cell size large enough, so that the basis functions of outmost atoms won't overlap with those of a repeated cell. The maximal extension is given (with a not very intuitevely clear title) as something like Vna: Cut-off radius for the neutral-atom potential: 7.514923 (in Bohr units). If this done right, you'll then see the message siesta: System type = molecule in the output file. Good luck Andrei Postnikov
