This is an old revision of the document!
Potential File Format 3
Format specification
The potential formats 3 and 4 are used for tabulated potentials. Format 3 implicitly assumes equidistant sampling points for the potential function tables and supports all header lines.
Potential files using format 3 need to specify one distance block at the beginning and then one potential table for each potential function.
Distance block
The distance block needs to be specified directly after the header. It needs to contain exactly as many lines as there are potential functions. Each line requires three values, the minimal distance, the cutoff distance for each potential function table and the number of sampling points.
Here is an example for a pair potential for two atom types, which requires three potential functions:
## last header line #E 2.5 7 10 2.3 6.5 12 2.4 7 10
The first line 2.5 7 10
specifies that the first potential function starts at $r=2.5$ and has a cutoff distance of $r=7$. The value of $10$ sampling points results in a distance of $\Delta r = 0.5$ between sampling points $((7-2.5) / (10 - 1) = 0.5$)). The potential values are specified at distances $r = 2.5 + n \cdot 0.5, n = 0, \ldots, 9$.
Function tables
Each function table is just a list of function values at the sampling points defined in the distance block.
If the #G
header line is specified, each function table must be preceded by two values specifying the
gradient of the function at the lower and upper boundaries. A value of $10^{30}$ or greater triggers the
usage of natural splines (curvature 0 at boundaries). You should not make the gradient variable at
boundaries where natural splines are specified. This will lead to undesired results.