Author Topic: User Defined Tabulated Potential  (Read 2994 times)

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Offline DSarkar

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User Defined Tabulated Potential
« on: May 4, 2016, 05:47 »
Hi,

What is the starting radius of the user defined tabulated potential? Is it 0 by definition?

Regards,

Debarghya

Offline Jess Wellendorff

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Re: User Defined Tabulated Potential
« Reply #1 on: May 4, 2016, 08:39 »
I don't understand what the context is. Could you give more details?

Offline Julian Schneider

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Re: User Defined Tabulated Potential
« Reply #2 on: May 4, 2016, 09:45 »
It always starts at zero distances, see the attached test script.
Now, that you mention it, that would actually be another possibility to implmenent the ZBL-potential.

Offline DSarkar

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Re: User Defined Tabulated Potential
« Reply #3 on: May 4, 2016, 17:15 »
Hi Julian and Jess,

Thanks for your replies. I ran the attached script and got the results as well. However, I am getting some error while running my script, which I cannot debug. I would be grateful if you could shine some light on it. (I have the tabulated potentials as 60000 points for each pair, 6 in total, and delta_r=0.0001 Angstrom)

Regards,

Debarghya

Offline Julian Schneider

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Re: User Defined Tabulated Potential
« Reply #4 on: May 5, 2016, 22:37 »
I can't tell what the problem is without the potential files.