Eph freq Tout - Revision history

Uttiyo at 09:27, 12 April 2024

2024-04-12T09:27:29Z

Uttiyo at 14:37, 6 November 2023

2023-11-06T14:37:42Z

Uttiyo: Created page with "`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..."

2023-09-27T14:01:47Z

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 five 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 and the electronic temperature (K).

=== Summary ===

{| class="wikitable"
|+ Summary for <code>eph_freq_Tout</code> keyword
! style="text-align:left;"| Required/optional
! style="text-align:left;"| Type
! style="text-align:left;"| Accepted values
! style="text-align:left;"| Default
! style="text-align:left;"| See also
! style="text-align:left;"| Remarks
|-
| Required
| Integer
| 1, 5, 10, etc.
| 1
| <code>[[eph_fdm_option]]</code>, <code>[[eph_friction_option]]</code>, <code>[[eph_friction_option]]</code>, <code>[[nonadiabatic_processes]]</code>
| Use larger interval if cumulative energy transfer is important and temperature variation over broad times are sufficient.
|}

← Older revision		Revision as of 09:27, 12 April 2024
Line 1:		Line 1:
−	<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>.	+	<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>. This output file gets appended in case of restarted runs and a restarted run is denoted by the appropriate values in options <code>eph_md_last_step</code>, <code>eph_md_prev_time</code> and <code>eph_E_prev_time</code>.

	=== Summary ===		=== Summary ===

← Older revision		Revision as of 14:37, 6 November 2023
Line 1:		Line 1:
−	<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 ~~five~~ 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 and the ~~electronic~~ temperature (K).	+	<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 ===

Eph freq Tout - Revision history

Uttiyo at 09:27, 12 April 2024

Uttiyo at 14:37, 6 November 2023

Uttiyo: Created page with "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..."

Uttiyo: Created page with "`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..."