CASTEP > Dialogs in CASTEP > CASTEP Calculation dialog > Setup tab > CASTEP Dynamics dialog > Dynamics tab

Dynamics tab

The Dynamics tab allows you to specify the main parameters for controlling dynamics simulations.

Ensemble: Specify the ensemble to be used in the dynamics simulation.

Temperature: Specify the temperature of the dynamics simulation. For the NVE ensemble, the initial random velocities of the atoms are scaled to this temperature.

Pressure: Specify the external pressure for the dynamics simulation in the NPH or NPT ensemble. For Parrinello barostat full stress tensor can be specified on the Stress tab.

Time step: Specify the time step for the dynamics simulation.

Total simulation time: Specify the total time for the dynamics simulation. When modified the number of steps is adjusted appropriately for the current time step.

Number of steps: Specify the total number of steps for the dynamics simulation.

Basis set for variable cell: Specify the desired behavior of the basis set when the cell size changes.

 Fixed Basis Quality is the recommended option.

Access methods

Menu Modules | CASTEP | Calculation | Setup | More... | Dynamics
Toolbar | Calculation | Setup | More... | Dynamics
See Also:

CASTEP Dynamics task
CASTEP Dynamics dialog
Options tab - CASTEP Dynamics dialog

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