QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on August 31, 2018, 09:37

Title: Repetition score/ Electrode lengths
Post by: Dipankar Saha on August 31, 2018, 09:37

Hi,

What does the repetition score mean?  What do the repetition scores e.g. 102, -21, -48, etc. refer to  (while selecting the electrode lengths)?

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Dipankar
Title: Re: Repetition score/ Electrode lengths
Post by: Dipankar Saha on October 1, 2018, 09:27
Kindly Reply!
Title: Re: Repetition score/ Electrode lengths
Post by: Julian Schneider on October 1, 2018, 13:59
The repetition score is a measure for how many of the atoms in the electrode candidate can be repeated beyond the electrode extension in the central region by translating them by a multiple of the electrode length, minus the number of atoms in the electrode candidate itself.

    As an example: If we have 8 atoms in the electrode candidate, and we find 2 complete
    repetitions of these atoms beyond the electrode extension (translating them by 1*electrode_length, and by 2*electrode_length)
    then the score for this candidate would be 8.
    If we find exactly one complete repetition, the score would be zero.
    If only 4 of the 8 atoms are repeated, the score would be -4.

So, a negative score can still mean that the electrode candidate is suitable, but it is not always guaranteed.

Note that, all this applies to "full" (i.e. not minimal) electrodes.
Title: Re: Repetition score/ Electrode lengths
Post by: Dipankar Saha on October 3, 2018, 08:49
Thank you Julian for the details.

Best_
Dipankar