CASTEP > CASTEP jobs > A sample CASTEP run

A sample CASTEP run

Whether you perform a single-point energy calculation, minimize a structure, run a molecular dynamics simulation, calculate elastic constants, or perform a transition-state search, the sequence of steps that is executed to run a remote CASTEP job is always the same. When you click the Run button on the CASTEP Calculation dialog, the steps described in A sample remote job run happen with the following differences:

For Energy calculations, if

For Geometry Optimization calculations, if

For Dynamics calculations, if

For Elastic Constants calculations, if

For TS Search calculations, if

For Properties runs or for any other task where electronic structure properties (band structure, density of states, or optical properties) are requested, textual updates are modified as follows.

When the CASTEP run enters the properties stage, the task description in the Status.txt file is changed to either Eigenvalues (for band structure or density of states) or Eigenvalues + Optical Properties (for optical properties). This file now contains a summary of the calculation, the number of completed non-self-consistent iterations of the eigenvalues calculation, the maximum convergence of electronic energies, and the maximum change in electronic energies on the last completed iteration for any band or k-point.

Once the job has finished, Materials Studio will transfer the output files back to your PC, where you can view and edit them, analyze the results, or use them for further calculations. Additional output files may be generated or modified depending on the type of calculation you performed.

See Also:

If a remote CASTEP job fails
Running CASTEP in standalone mode
CASTEP keywords
CASTEP file formats
Analyzing CASTEP results

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