How to optimize two-probe

[carbn9]

Hi,

I've read the optimization for two-probe geometries from the manual. There optimization is defined as the rearrangement of the specified scattering region atoms while keeping electrodes fixed if I understood right.

My problem is that I want to fix the scattering region atoms' positions with respect to each other and fixing the electrode crystal type but, to optimize the distance of scattering region to electrodes (the optimum distance between electrodes). How can I impose these constraints to optimization?

[Nordland]

In short - you can't :|

In longer - yes you can.... If you want to optimize the distance betweeen eletrodes, you could try calculating the total energy as function for distance between the electrodes. It is usually the best approach when you want to determine a relation like this.

Best regards,
   Nordland.

[carbn9]

Thank you.

[anshul34]

Dear Quantum Wise,

P's suggested me how i can  optimize distance b/w electrode  with out change the scattering and crystal  size. i have read answer of these question on forum but i'  could not understand the answer.
 
pls send me code for calculating  total energy function of distance b/w electrode .