The CP2K project : input section BAROSTAT

Section BAROSTAT

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

Parameters of barostat. This section can not be repeated and can not be optional.

Subsections

Section keywords

Keyword descriptions

PRESSURE
PRESSURE real
Initial pressure
This optional keyword expects a real. Default unit: [bar], default value: 0.0000000000000000E+00 bar
TIMECON
TIMECON real
Barostat time constant
This optional keyword expects a real. Default unit: [fs], default value: 9.9999999999999989E+02 fs
TEMPERATURE
TEMPERATURE real
Barostat initial temperature. If not set, the ensemble temperature is used instead.
This optional keyword expects a real. Default unit: [K].
TEMP_TOL
TEMP_TOL real
Maximum oscillation of the Barostat temperature imposed by recaling.
This optional keyword expects a real. Default unit: [K], default value: 0.0000000000000000E+00 K


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