Difference between revisions of "Eph freq Tout"
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(Created page with "<code>eph_freq_Tout</code> sets the interval of MD steps at which the energy transfer between electronic and atomic systems and the electronic temperature data are written to...") |
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| − | <code>eph_freq_Tout</code> 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 | + | <code>eph_freq_Tout</code> 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 <code>eph_groupID</code>. |
=== Summary === | === Summary === | ||
Revision as of 14:37, 6 November 2023
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.
Summary
| 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. |
