The CP2K project : input section MSST

Section MSST

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

Parameters for Multi-Scale Shock Technique (MSST) which simulate the effect of a steady planar shock on a unit cell. Reed et. al. Physical Review Letters 90, 235503 (2003). This section can not be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

PRESSURE
PRESSURE real
Initial pressure
This optional keyword expects a real. Default unit: [bar], default value: 0.0000000000000000E+00 bar
ENERGY
ENERGY real
Initial energy
This optional keyword expects a real. Default unit: [hartree], default value: 0.0000000000000000E+00 hartree
VOLUME
VOLUME real
Initial volume
This optional keyword expects a real. Default unit: [angstrom^3], default value: 0.0000000000000000E+00 angstrom^3
CMASS
CMASS real
Effective cell mass
This optional keyword expects a real. Default unit: [m_e], default value: 0.0000000000000000E+00 m_e
VSHOCK
VSHOCK real
Velocity shock
This optional keyword expects a real. Default unit: [s^-1m], default value: 0.0000000000000000E+00 s^-1m
variants: V_SHOCK
GAMMA
GAMMA real
Damping coefficient for cell volume
This optional keyword expects a real. Default unit: [fs^-1], default value: 0.0000000000000000E+00 fs^-1


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