SHELL

Parameters of shell model in adiabatic dynamics. [Edit on GitHub]

Subsections

THERMOSTAT

Keywords

DISPLACEMENT_SHELL_TOL
NOSE_PARTICLE
TEMPERATURE
TEMP_TOL

Keyword descriptions

DISPLACEMENT_SHELL_TOL

Type: real
Default: 5.29177209E+001 [angstrom]
Usage: DISPLACEMENT_SHELL_TOL

Description: 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 remain within the assigned limit, the time step is rescaled accordingly, and the first half step of the velocity verlet is repeated.

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NOSE_PARTICLE

Type: logical
Default: F
Lone keyword: T

Description: 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)

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TEMPERATURE

Type: real
Default: 0.00000000E+000 [K]
Usage: temperature 5.0

Description: Temperature in K used to control the internal velocities of the core-shell motion

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TEMP_TOL

Type: real
Default: 0.00000000E+000 [K]
Usage: temp_tol 0.0

Description: Maximum accepted temperature deviation from the expected value, for the internal core-shell motion. If 0, no rescaling is performed

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