Thank you so much for the guidance! I am kind of newbie to Siesta! and have tons of stupid questions:(
thanks! On Tue, May 17, 2011 at 12:52 AM, <[email protected]> wrote: > > 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". > > Dear Lily, > > nobody knows where your atoms 460 and 641 are. But, using > any visualization program and looking at generated structure > with your problematic atoms will immediately give you a hint > whom to blame: the atoms, the ready-made program, or your own typo. > Typical errors are wrong length scale (lattice parameter), > or wrong translation vectors. > > Best regards > > Andrei > > > > > > > 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/ > >> > > > >
