[Smeagol-discuss] Is this result reasonable?

[Lianheng Tong]

Hi all,

I made a zero-bias transmission coefficient calculation on a M-M-M  
junction, the leads are cylindrical and one dimensional in the z- 
transport-direction. I have relaxed the molecule and leads separately  
and then relaxed the contact-lead distances by hand -- i.e. changing  
the contact-lead distances while keeping the structures of the  
molecule and leads fixed.  The result obtained looks odd, but I  
checked the electrostatic potentials of the leads and the scattering  
section and they match. So I am wondering if you think the result  
looks reasonable?  There are quite large forces on the atoms when the  
transport calculation is turned on though.  I have attached the input  
and output files in a tarball.

Many thanks,

Regards,

Lianheng

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