CASTEP

The CASTEP code used in this package is basically an old academic version. Several modifications are necessary:

• Wavefunctions (in reciprocal representation) are to be stored on a disk at the end of the band-structure run as a sequence of files fort.20, fort.21, fort.22, etc; one file per each k-point in the same order as they are given in the fort.15 file.
• All eigenvalues ordered properly in ascending order should be collected after the band-structure run in the band.out file which has the following format: [k-point number, five eigenvalues] on every line. Note that this is optional as the utility take (see below) does it anyway. It is important to have, however, properly ordered eigenvalues on the last CASTEP iteration.
• The electronic density should be in fort.16 file.

To compile the code you must prepare a standard file param.inc in your working directory and then submit a shell-script comp (supplied). After the compilation is completed, you will find in your working directory two executables: castepx which is the CASTEP itself and check which is a check utility described below.