CASTEP Electronic Options dialog
The CASTEP Electronic Options dialog allows you to set up 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:
Help: Displays the Help topic for the current tab.
- 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
- k-points: Provides more detailed access to the k-point set.
- Potentials: Provides control over which pseudopotentials will be
used for each element in the structure.
- DFT-D: Provides access to the parameters for van der Waals dispersion correction calculations.
|Menu||Modules | CASTEP | Calculation | Electronic | More...|
|Toolbar|| | Calculation | Electronic | More...|
Plane wave basis set
Brillouin zone sampling
Self-consistent electronic minimization
Setting electronic options
Electronic tab - CASTEP Calculation dialog
Accelrys Materials Studio 8.0 Help: Wednesday, December 17, 2014