Electronic stopping

electronic_stopping sets the option for doing a radiation cascade simulation where the electronic stopping will be taken into account and electronic energy loss will be calculated. The force equation is modified by a friction-like term which is given as follows: [math]\displaystyle{ \mathbf{F}_I = -\mathbf{\nabla}_IU - S_e\frac{\mathbf{v}_I}{v_I} }[/math].

The electronic stopping powers [math]\displaystyle{ S_e }[/math] are provided through an input data file, see related keyword estop_filename. This is typically invoked while simulating collision cascades of atoms. There are a few input keywords for which typically inputs need to be provided if this calculation is invoked. These are as follows:

eel_cut, eel_freq_out, estop_filename, eel_E_prev_time, eel_md_prev_time, eel_md_last_step

Summary

Summary for electronic_stopping keyword

Required/optional	Type	Accepted values	Default	See also	Remarks
Optional	Boolean	.true. or .false.	.false.	eel_groupID, eel_cut, eel_freq_out, estop_filename, eel_E_prev_time, eel_md_prev_time, eel_md_last_step	Required functionality for simulating collision cascades

Example

electronic_stopping = .true.
eel_groupID = all  ! Must mention if it acts for a specific group of atoms; 'all' is default and need not be mentioned.
eel_cut = 1.0      ! in eV
eel_freq_out = 10
estop_filename = 'stopping-data-file'