Hi,
I have attached a nucleotide to hydrogenated ZGNR to compute the transmission properties at zero bias.
But after optimization I found that the position of the nucleotide was torsion-ed from the position fixed.So I tried again with giving constraints but the work did not converge at all.
Th k points are specified according to the rule 1x 1x many as suggested by you in the previous tutorials.
Kindly help to solve this issue
Janani.K
