CASTEP Electronic Options dialog
The CASTEP Electronic Options dialog allows you to configure and display the details of the electronic Hamiltonian used in CASTEP calculations. These parameters are relevant for the Energy, Geometry Optimization, Dynamics, Elastic Constants, and TS Search tasks.
It contains the following tabs:
- Basis : Provides access to the plane-wave energy cutoff, FFT grid specification, and finite basis set correction.
- SCF: Provides access to the parameters that control the electronic minimization algorithm.
- k-points: Provides more detailed access to the k-point set.
- Potentials: Provides control over which pseudopotentials to use for each element in the structure.
- DFT-D: Provides access to the parameters for van der Waals dispersion correction calculations.
- Solvent: Provides access to the parameters for solvation calculations.
Access methods
| Menu | Modules | CASTEP | Calculation | Electronic | More... |
| Toolbar |  | Calculation | Electronic | More... |
See Also:
Pseudopotentials
Plane wave basis set
Brillouin zone sampling
Self-consistent electronic minimization
Setting electronic options
Electronic tab - CASTEP Calculation dialog