CASTEP > Tasks in CASTEP > Analyzing CASTEP results

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 following topics describe how to analyze specific parts of the CASTEP output:

Displaying trajectory and chart data

Visualizing volumetric data

Displaying band structure charts

Displaying core level spectra

Displaying density of states charts

Calculating elastic constants

Visualizing Fermi surfaces

Visualizing vibrational spectra

Displaying NMR results

Displaying optical properties

Displaying phonon dispersion and density of states

Displaying population analysis results

Calculating reaction kinetics

Displaying the averaged potential chart for work function calculations

Updating structure

Displaying thermodynamic properties

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 via 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.

See Also:

CASTEP Analysis dialog
Results file selector

Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014
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