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


From: "Peter Chu" <bdzhu@...5255...>
Date: Mon, 20 Nov 2017 11:13:17 +0800

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?

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Best Regards,

Bida Zhu

PHD candidate

Huazhong University of Science and Technology

Department of Mechanics

China

bdzhu@...5255...