[lammps-users] potential file in table form

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1

Dear lammps users,

I am using the Pair_style table option, for which the pair coefficients must be provided in the table form as

in the table 4 columns has to be specified
first column index 1,2,----n
second column distance dr,2*dr,3dr,------,ndr
third column total potential value
fourth column force values which is negative of derivative of potential

the problem is, ia used the pure Fe potential file provided with lammps and converted in to table form using small code
after feeding this table form file in pair_style table i am getting 3 times higher pe/atom.the domain atoms are getting clustered.
i am not where i am going wrong.
please help me.

with best regards
kiran

2

The pair table command has many options, and hence many
ways to do it right or wrong. Have you followed the guidelines
on the doc page. Have you plotted the fitting you are performing
and checked that it is reasonable? Have you tried different
options for the tabling?

Steve