Hi Arijit, The coordinates for the (7,3) Au nanowire are available on the Science website. Check under the supplemental data for the paper. This provides the positions in a_0 units as well as the forces on each atom. If you are unable to access this, let me know and I'll send them your way.
Best regards, Derek A Sen writes: > Dear All, > > I would like to generate all of the 85 coordinates of the (7,3) Au chiral > > nanowire using PWScf, which has already been done a long ago by > > Dr. Andrea (Ref. Science, v291,pp290,2001). I would greatly > > appreciate if you could please provide me the input file for this. What would > be > > the input file for the (6,0) nanowire as well? > > With best regards, > > Arijit ################################ Derek Stewart, Ph. D. Scientific Computation Associate 250 Duffield Hall Cornell Nanoscale Facility (CNF) Ithaca, NY 14853 stewart (at) cnf.cornell.edu (607) 255-2856
