Reading the geometry

[andreww]

Seems we can now get CASTEP to create a cell file - worth investigating if this is useful (we currently parse this information from the .castep output). See:

By the way, the way I would normally recommend to extract an optimized geometry from a castep run is to set the parameter

write_cell_structure : true

which will write a new .cell file with the co-ordinates at high precision. By comparison "castep2cell" loses precision as it can only
extract the number of significant digits printed in the .castep file.