potfiles:format4
Differences
This shows you the differences between two versions of the page.
| Both sides previous revisionPrevious revision | |||
| potfiles:format4 [2020/09/01 19:46] – daniel | potfiles:format4 [2020/10/12 10:50] (current) – [Format specification] #G header line pbro | ||
|---|---|---|---|
| Line 45: | Line 45: | ||
| Similarly as for format 3, for potential functions that are a function of distance (e.g. pair potentials, EAM transfer functions), a smooth cutoff at the final sampling value is assumed and the value is not varied. | Similarly as for format 3, for potential functions that are a function of distance (e.g. pair potentials, EAM transfer functions), a smooth cutoff at the final sampling value is assumed and the value is not varied. | ||
| + | |||
| + | If 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. | ||
| ----- | ----- | ||
potfiles/format4.1598982387.txt.gz · Last modified: 2020/09/01 19:46 by daniel