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Common errors

CASTEP fails to start

Command not found

If you see a message like this on the command-line when you run CASTEP: 

castep mytest
castep: command not found
then your computer has not located the CASTEP program. Check that:

  • you've used the correct CASTEP name (castep.serial or castep.mpi)
  • the CASTEP program is somewhere your computer expects programs to be

See here for details of where Linux looks for programs, and how to change it.

CASTEP aborts a calculation

If CASTEP detects a serious problem, it will stop and write an error message to a .err file. If you are using the parallel version of CASTEP on many cores, you may see error messages from each of these cores. They are named using the same seedname, but with the process ID added, e.g. if CASTEP is run on 2 cores and a serious problem occurs, you might see the files 

mytest.0001.err
mytest.0002.err
These files contain useful information about what went wrong, so it is always worth looking at them.

Failed to converge