Available Contact author Description Calculates the dipole moment about the origin of the contents of a unit cell. Assumes that the contents of adjacent cells are isolated, therefore this is only generally useful for neutral molecules. Description Extracts parameters from a fort.13 file and creates a fort.15 input file. This will do non-self consistent GGA calculations. Run the program and feed it your charge density file from your castep run.
Description Generates meshes of k-points for simple cubic, fcc and bcc unit cells.
These meshes can be simple cubic, fcc and bcc. Rev. B vol. Useful for starting a run with the atomic positions generated by a previous relaxation. This can be viewed by many molecular modeling packages such as Rasmol. Multiple cells may be displayed in order to view periodic structures.