- Cell Manipulation
- Code Support
c2x and Onetep
Onetep's input files are very similar in syntax to Castep's .cell files. If run with the -1 flag, c2x will assume that something identified as a .cell file follows Onetep's conventions. These are:
- default units are Bohr, not Angstrom
includefilemay exist, and will be obeyed
- the atom positions are indexed by label, which is decoded to atomic symbol by a species block
Atoms with different labels but identical atomic symbols are regarded as distinct for symmetry purposes.
If Onetep output is requested (--one and its subformats), a skeletal species block is written (unless the input is also in Onetep format, in which case the original is preserved).
Most of Onetep's keywords are not preserved by c2x currently. As Onetep's files are effectively a merger of Castep's .cell and .param files, there are rather a lot of keywords. Confusion about which it would be appropriate to retain unmodified after supercell transformations have resulted in the decision to retain almost none.
Onetep's 3D output is generally in the form of cube files, which c2x reads without regarding them as being Onetep specific.