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.

NVE - dynamics at fixed volume and constant energy.
NVT - dynamics at fixed volume with a thermostat to maintain a constant temperature.
NPH - dynamics at constant enthalpy with a barostat to maintain a constant pressure.
NPT - dynamics with a thermostat to maintain a constant temperature and with a barostat to maintain a constant pressure.

Initial velocities: Select the method of velocity initialization to be used for the dynamics calculation. The available options are:

Random - set initial velocities to random value (default).
Current - set initial velocities to values currently defined on the structure.

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 - the number of plane waves changes to maintain the fixed cutoff energy (finite basis set correction is required).
Fixed Basis Size - the number of plane waves is kept constant, so the effective cutoff energy changes (finite basis set correction is not required).

Fixed Basis Quality is the recommended option.

Access methods

Menu	Modules \| CASTEP \| Calculation \| Setup \| More... \| Dynamics
Toolbar	\| Calculation \| Setup \| More... \| Dynamics

Dynamics tab

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