T_EXPERIMENT

T_EXPERIMENT is used to automatically generate an initial guess for atomic vibrational amplitudes for the file VIBROCC. It is the temperature of the experiment in Kelvin. T_EXPERIMENT 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_EXPERIMENT is not defined and a VIBROCC file is missing.

Allowed values: positive float, temperature in Kelvin

Syntax:

T_EXPERIMENT = 293

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.