The CP2K project : input section MD

Section MD

Index of all sections. This section is located at __ROOT__%MOTION%BAND%OPTIMIZE_BAND%MD.

Activate the MD based optimization procedure for BAND. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

MAX_STEPS
Specify the maximum number of MD steps
This optional keyword expects an integer. Default value: 100
TIMESTEP
timestep 1.0
The length of an integration step
This optional keyword expects a real. Default unit: [fs], default value: 4.9999999999999994E-01 fs
TEMPERATURE
Specify the initial temperature
This optional keyword expects a real. Default unit: [K], default value: 0.0000000000000000E+00 K


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