[Tabulation] section

This section defines the file format in which potable will write its output files through the target configuration item.

See also

• Input format reference: [Tabulation].

The pair-tabulation target can be one of:

• DL_POLY (or DLPOLY): this creates output in the TABLE format accepted by the DL_POLY simulation code.
• LAMMPS: creates output suitable for use with the LAMMPS pair_style table (see Using Basak.lmptab in LAMMPS).
• GULP produces a table for the GULP code by defining a set of separation, energy pairs using the GULP spline directive.

Defining table cut-off

The extent of the table is defined in the [Tabulation] section using the nr, dr and cutoff options:

• dr defines the row increment (step-size) between table rows.
• cutoff gives the maximum separation to be tabulated.
• nr determines the number of rows in the tabulation.

Any two of nr, drand cutoff can be used to define the extent and resolution of the tabulation. As an example all three of the following [Tabulation] sections would produce a table with 1000 rows, each separated by 0.01:

1. cutoff and nr

   [Tabulation]
   target: LAMMPS
   cutoff : 9.99
   nr : 1000
   

2. cutoff and dr

   [Tabulation]
   target: LAMMPS
   cutoff : 9.99
   dr : 0.01
   

3. nr and dr

   [Tabulation]
   target: LAMMPS
   nr : 1000
   dr : 0.01