Alloy Theoretic Automated Toolkit --------------------------------- http://www.its.caltech.edu/~avdw/atat/ CASTEP interface ---------------- Contributed by Matt Probert To make it work, extract the archive into the atat/glue directory, either copy/create a link to runstruct_castep in the ~/bin/ directory (the other interfaces copy) or set the $PATH to the directory containing runstruct_castep and run that script from a directory containing str.out (generated by ATAT) and a castep.wrap file (which is used to create the .cell and .param files for CASTEP). runstruct_castep -h will display program options/help (and is the same as the abinit/vasp versions). The default behaviour is to run CASTEP until the "total energy" (BFGS Final Enthalpy/Num ions) is found, if found, it checks to see if CASTEP gave any errors about needing extra bands in the last two BFGS iterations - if so, it updates the .param file adding the extra bands and runs CASTEP again (but tells the user so they can cancel it if necessary). If the error persists, it warns the user and exits.