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
