[Pw_forum] About (7,3) nanowire coordinates

[stewart at cnf.cornell.edu]

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