The CP2K project : input section KG_COEFF

Section KG_COEFF

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

coefficent parameters needed to perform a kg-pol md run. This section can not be repeated and can be optional.

Subsections

Section keywords

Keyword descriptions

ENSEMBLE
ENSEMBLE NVT
md ensemble for KG-POL coefficients
This optional keyword expects a keyword. Default value: NVT
valid keywords: NVE, NVT
TEMPERATURE
temperature 1.0
Target temperature for the KG-POL coeffs
This optional keyword expects a real. Default unit: [K], default value: 1.0000000000000000E+00 K
MASS
mass 1.0
mass of the KG-POL coeffs if storage is global
This optional keyword expects a real. Default unit: [m_e], default value: 1.0000000000000000E+00 m_e


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