Yeah, Usually how to come up with reasonable 'initial guess' of coordinates instead of wild guessing?
For example, carbon tube, I used one ready-made program which generated coordinates. But it gave me the warning like " WARNING: Atoms >> 460 641 too close: rij = 0.351881 Ang". Many thanks Lily On Sun, May 15, 2011 at 12:38 AM, sonu kumar <[email protected]> wrote: > Hi all Siesta users, > > > > >> how to fix the question like"siesta: WARNING: Atoms > >> 460 641 too close: rij = 0.351881 Ang" ? > > This warning comes because you have incorrectly specified the > positions of atoms in your unit cell. > > regards, > > -- > Sonu Kumar > Phd Student > Physics Department > Indian Institute of Technology > Delhi-110016, India > web:-http://www.iitd.ac.in/ >
