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The CASTEP Code

  The parameter file, 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.


  
Figure 1: The parameter file for the CASTEP version of population analysis code.
\begin{figure}
\begin{verbatim}
NRPLWV. Number of plane wave components (As in p...
 ...cies 1
No of ions of species 2
...
Number of electrons\end{verbatim}\end{figure}

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.



Matthew Segall
7/28/1998