I decreased the mixingweight to 0.02 and I got converged. But could you kindly let me know how you optimize the "c" parameter of the wires? I have my own method, but seems to me unreliable, although for unstaurated one I have got good results.
Regards, Catrina ________________________________ From: Danil Boukhvalov <[email protected]> To: [email protected] Sent: Friday, January 2, 2009 1:07:39 AM Subject: Re: [SIESTA-L] passivation unconverged Hello Catrina, in similar cases I decrese mixweight to 0.03~0.02 or less, and increase number of SCF itterations. For several model nanostructures it work. > Hello all, > > I have ran siesta for different diameters of bare nanowires of zinc oxide, > well converged and good results achieved. > > But Now I have passivated the wires and I have put the bond length of H-Zinc > and H-Oxygen as 1.55 and 0.98 Angstrom respectively. But I could not > converge the scf cycles even by putting mixingweight as 0.05. > > Please let me know what I should do to correct my passivation. > > Regards, > Catrina > > > >
