The following options are available when Potentials is selected from the list of properties.
Results file: Select the CASTEP results file from which the potentials information will be taken. When more than one set of results is available, use the button to browse the current directory and appropriate subdirectories for results files.
If nonlocal exchange was used for the calculation of local potentials, they are poorly defined and are not available for analysis.
Potential field: Indicates the type of potential field to be imported. Currently only SCF local potential is available.
View isosurface on import: When checked, an isosurface will be created automatically when the potential field is imported.
Import: Imports the selected potential field from the CASTEP results file into the current structure document.
If the structure is a slab with a region of vacuum, a Chart document named
<seedname> Potential Profile.xcd is also displayed containing
a plot of the potential averaged in the planes perpendicular to the surface normal.
This chart document also contains the value of work function calculated as a
difference between the potential level in a vacuum and the Fermi energy.
When calculating a work function from a periodic slab model, you should ensure that the self-consistent dipole correction is activated on the SCF tab of the CASTEP Electronic Options dialog.
|Menu||Modules | CASTEP | Analysis | Potentials|
|Toolbar||| Analysis | Potentials|
Displaying the averaged potential chart for work function calculations
Analyzing CASTEP results
CASTEP Analysis dialog