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General Questions and Answers / electrode repetition
« on: August 20, 2010, 09:58 »
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
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