The CP2K project : input section SHELL

Section SHELL

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

Parameters of shell model in adiabatic dynamics. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

TEMPERATURE
temperature 5.0
Temperature in K used to control the internal velocities of the core-shell motion
This optional keyword expects a real. Default unit: [K], default value: 0.0000000000000000E+00 K
TEMP_TOL
temp_tol 0.0
Maximum accepted temperature deviation from the expected value, for the internal core-shell motion.If 0, no rescaling is performed
This optional keyword expects a real. Default unit: [K], default value: 0.0000000000000000E+00 K
NOSE_PARTICLE
If nvt or npt, the core and shell velocities are controlled by the same thermostat used for the particle. This might favour heat exchange and additional rescaling of the internal core-shell velocity is needed (TEMP_TOL)
This optional keyword expects a logical
This keyword behaves as a switch T . Default value: F
DISPLACEMENT_SHELL_TOL
DISPLACEMENT_SHELL_TOL
This keyword sets a maximum variation of the shell core distance in each Cartesian direction.The maximum internal core-shell velocity is evaluated and if it is too large to remainwithin the assigned limit, the time step is rescaled accordingly,and the first half step of the velocity verlet is repeated.
This optional keyword expects a real. Default unit: [angstrom], default value: 5.2917720859000006E+01 angstrom


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