Eph freq Tout

eph_freq_Tout sets the interval of MD steps at which the energy transfer between electronic and atomic systems and the electronic temperature data are written to output file named as 'eph-EnergySharingData.txt'. There will be eight columns of data, viz. time (fs), frictional energy (eV) on current time, random energy (eV) on current time, cumulative net energy transfer (eV) till the current time, the electronic temperature (K) and the temperature (K), kinetic and potential energies (eV) of atoms in the group given through eph_groupID. This output file gets appended in case of restarted runs and a restarted run is denoted by the appropriate values in options eph_md_last_step, eph_md_prev_time and eph_E_prev_time.

Summary

Summary for eph_freq_Tout keyword

Required/optional	Type	Accepted values	Default	See also	Remarks
Required	Integer	1, 5, 10, etc.	1	eph_fdm_option, eph_friction_option, eph_friction_option, nonadiabatic_processes	Use larger interval if cumulative energy transfer is important and temperature variation over broad times are sufficient.