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Re: [lammps-users] how to tabulate a pair potential with varying separation distance
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Re: [lammps-users] how to tabulate a pair potential with varying separation distance

From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sun, 19 Nov 2017 23:07:16 -0500

On Sun, Nov 19, 2017 at 10:13 PM, Peter Chu <bdzhu@...5255...> wrote:

Hi, LAMMPS users

       I’m trying to tabulated a pair potential for my simulation. This potential have two part, one of them is analytical function and the other is separated data points, like:

0.001 742308.990941

0.002 367929.108134

0.003 243146.799839


0.100 3900.770613

0.120 2932.205400

0.140 2279.876865

I’ve copied and pasted them into a ‘table’ form with those analytical values. and read it like this:

pair_style hybrid table linear 1000  eam/fs

pair_coeff * * eam/fs FeP_mm.eam.fs Fe NULL

pair_coeff 1 2 table ..\potentials\ FeHe.table Juslin08


The energy-distance curve seems good, but the test results for formation energy of different defects go wrong. I think my tabulation method is not correct but don’t know why, how can I do I right?

​there are two things:
1) read the documentation. read it multiple times. read it carefully. read it thoroughly.
2) validate, that the table is read processed correctly, by using the pair_write​ command and comparing the output of that with your input.




Best Regards,

Bida Zhu

PHD candidate

Huazhong University of Science and Technology

Department of Mechanics




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Dr. Axel Kohlmeyer  akohlmey@...12...24...
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.