Analyzing CASTEP results
CASTEP results can be analyzed when a job has been completed and all of the output files have been downloaded successfully to the appropriate results folder.
Select the results to be analyzed by opening the structure document in the results folder or the results (.castep) file from the
CASTEP calculation. This allows you to analyze all related CASTEP results.
The structure is updated automatically on successful download of output files from a
completed CASTEP job that was run using a gateway (the structure is not automatically updated if the CASTEP job was run in
standalone mode).
The atoms in the updated structure document have an extra property, ServerAtomName, associated with them. This
shows the atom sequence numbers as used in the CASTEP output files and can be seen by
labeling atoms in the structure with the ServerAtomName
property. (This property will be seen only in structures generated from CASTEP and other similar applications).
All other analysis functions require you to perform certain actions using the CASTEP Analysis dialog.
The following topics describe how to analyze specific parts of the CASTEP output:
Only structure updates take place automatically after a CASTEP job is completed and the results files have been downloaded successfully (this only applies to jobs that are run on a server through the gateway, not jobs that are run in a standalone mode). All other analysis functions are performed manually, using the options on the CASTEP Analysis dialog.