param.file
, for the CASTEP version of the
codes has format shown in Figure 1. An example file
is included in the CASTEP subdirectory of the distribution.
If Academic CASTEP was used to perform the electronic structure
calculations, the file defining the atomic positions must be called
fort.15
, the occupancy file fort.17
and the wavefunction
files fort.20
, fort.21
, etc...
When analysing the output from MSI CASTEP, the atomic positions must
be given in the file castep.geom
, the occupancies (if present)
in castep.occnum
and the wavefunctions in castep.wavfun
.