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: real = 5.29177209E+001 [angstrom]

Usage: 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 remain within the assigned limit, the time step is rescaled accordingly, and the first half step of the velocity verlet is repeated. [Edit on GitHub]

NOSE_PARTICLE: logical = F

Lone keyword: T

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) [Edit on GitHub]

TEMPERATURE: real = 0.00000000E+000 [K]

Usage: temperature 5.0

Temperature in K used to control the internal velocities of the core-shell motion [Edit on GitHub]

TEMP_TOL: real = 0.00000000E+000 [K]

Usage: temp_tol 0.0

Maximum accepted temperature deviation from the expected value, for the internal core-shell motion. If 0, no rescaling is performed [Edit on GitHub]