T_DEBYE

T_DEBYE is used to automatically generate an initial guess for atomic vibrational amplitudes for the file VIBROCC. It is the Debye temperature, which is used to calculate the vibrational amplitude of each atom in the system. T_DEBYE will never be used if the VIBROCC file exists and defines a vibrational amplitude for every site.

Default: No default. Execution cannot proceed if T_DEBYE is not defined and VIBROCC file is missing.

Allowed values: positive float, temperature in Kelvin

Syntax:

T_DEBYE = 330

Note

The parameters T_DEBYE, T_EXPERIMENT and VIBR_AMP_SCALE will normally be used only once, to calculate an initial guess for vibrational amplitudes and generate a VIBROCC file. Afterwards, all three parameters will automatically be commented out in the PARAMETERS file; the vibration amplitudes will be defined in the VIBROCC file instead. Even if the parameters were un-commented again, they would never be used as long as a VIBROCC file is present.