electrode repetition

[sm]

Hello,

I am going to reduce the number of atoms in electrode parts of a two-probe system using higher values for k-points based on the ATK manual explanations. Setting only the electrode-repetition to [(1,1),(1,1)] in the final calculation script results hanging. According to the file ‘expand-numrep.py’, has been uploaded already, it’s possible to decrease the repetition to (1,1) instead (n,n) in (x,y) directions. Could you please give much information about how this file should be used in this purpose? Thank you.

Saeideh

[Anders Blom]

I think you may have misunderstood the purpose of that script. It's only intended to work around an issue with how certain systems are saved in the VNL files, or to be more specific as a way to manually obtain the full repeated electrode geometry together with the central region. It has nothing to do with reducing the computations, and in fact the time saved by doing the repetition k-point trick is so minor compared to the full calculation time that we have in fact removed this feature from the newest version of ATK, to make things simpler (and thus avoid the risk of the need for such a script as the one you refer to).