QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: perfetti on April 3, 2012, 17:04

Title: Parabola vs flat trend? (for total energy VS distance)
Post by: perfetti on April 3, 2012, 17:04

Dear Everyone,
       I modified the central part of a device, and am trying to get the equilibrium distance between the electrode and the central part.
       I change the value of the distance, and get the corresponding total energy. However, I got a curve with a flat trend, instead of a parabola one.
       I feel a little bit strange, cause for the original device, I got a parabola curve. Is there possible that the total energy vs distance should become flat?  Or is that because I modified the central part, then something got changed? I cannot explain this in theory.
       The calculated curves are attatched. Thanks everyone for your advice.
      

Title: Re: Parabola vs flat trend? (for total energy VS distance)
Post by: kstokbro on April 3, 2012, 23:22

I do not understand exactly what you are doing. Which distance are you changing?
Can you attach the script you use, this might help.

Title: Re: Parabola vs flat trend? (for total energy VS distance)
Post by: perfetti on April 4, 2012, 00:29

I am changing the gap between the electrode and the central region.
They are not zero as you view it.
I am plotting the total energy of the whole system vs this gap.

Quote from: kstokbro on April  3, 2012, 23:22

I do not understand exactly what you are doing. Which distance are you changing?
Can you attach the script you use, this might help.

Title: Re: Parabola vs flat trend? (for total energy VS distance)
Post by: Nordland on April 4, 2012, 09:02

Which version of ATK are you using?

I guess it is one of the older, and you systems converged to zero charge every time.

Title: Re: Parabola vs flat trend? (for total energy VS distance)
Post by: howard77 on April 4, 2012, 09:23

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