QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: DSarkar on May 4, 2016, 05:47

Title: User Defined Tabulated Potential
Post by: DSarkar 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

Title: Re: User Defined Tabulated Potential
Post by: Jess Wellendorff on May 4, 2016, 08:39

I don't understand what the context is. Could you give more details?

Title: Re: User Defined Tabulated Potential
Post by: Julian Schneider 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.

Title: Re: User Defined Tabulated Potential
Post by: DSarkar 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

Title: Re: User Defined Tabulated Potential
Post by: Julian Schneider on May 5, 2016, 22:37

I can't tell what the problem is without the potential files.