The odata file

Input is keyword driven. The last keyword will usually be POINTS, after which the starting geometry is specified, one atom per line, by the atomic symbol (case insensitive) and the corresponding $ x$, $ y$ and $ z$ coordinates. For potentials that are coded within OPTIM there will always be an assumed unit system. OPTIM usually determines the potential to be used from the atomic symbol of the last atom, and various symbols have evolved for different systems, as described in §4. Free format may be used within each line. Blank lines are ignored, but there must not be any blank lines after the POINTS keyword. The maximum line length permitted has now been increased to 132 characters.



David Wales 2017-11-22