Eel freq out - Revision history

Uttiyo at 14:35, 6 November 2023

2023-11-06T14:35:07Z

Uttiyo at 09:12, 27 September 2023

2023-09-27T09:12:25Z

Uttiyo: /* Summary */

2023-09-27T08:43:11Z

Summary

Uttiyo: Created page with "`eel_freq_out` sets the interval of MD steps at which the electronic energy loss (EEL) data will be written to output file named as 'ElectronicEnergyLoss.txt'. Firs..."

2023-09-27T08:42:44Z

Created page with "<code>eel_freq_out</code> sets the interval of MD steps at which the electronic energy loss (EEL) data will be written to output file named as 'ElectronicEnergyLoss.txt'. Firs..."

New page

<code>eel_freq_out</code> sets the interval of MD steps at which the electronic energy loss (EEL) data will be written to output file named as 'ElectronicEnergyLoss.txt'. First line in the output will have names of columns and in the following lines there will be three columns of data: time in fs units, EEL in the present MD step in eV units, cumulative EEL till the present MD time in eV units.

=== Summary ===

{| class="wikitable"
|+ Summary for <code>adaptive_time</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
|-
| Optional
| Integer
| Positive integer.
| 1
| <code>[[electronic_stopping]]</code>, <code>[[eel_cut]]</code>, <code>[[estop_filename]]</code>
| If EEL at every step is required use 1, otherwise use larger interval if cumulative EEL is sufficient.
|}

← Older revision		Revision as of 14:35, 6 November 2023
Line 1:		Line 1:
−	<code>eel_freq_out</code> sets the interval of MD steps at which the electronic energy loss (EEL) data will be written to output file named as 'ElectronicEnergyLoss.txt'. First line in the output will have names of columns and in the following lines there will be ~~three~~ columns of data: time in fs units, EEL in the present MD step in eV units, cumulative EEL till the present MD time in eV units.	+	<code>eel_freq_out</code> sets the interval of MD steps at which the electronic energy loss (EEL) data will be written to output file named as 'ElectronicEnergyLoss.txt'. First line in the output will have names of columns and in the following lines there will be five columns of data: time in fs units, EEL in the present MD step in eV units, cumulative EEL till the present MD time in eV units and the kinetic energy and temperature of the atoms in the <code>eel_groupID</code>.

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

@@ Line 4: / Line 4: @@
 {| class="wikitable"
-|+ Summary for <code>adaptive_time</code> keyword
+|+ Summary for <code>eel_freq_out</code> keyword
 ! style="text-align:left;"| Required/optional
 ! style="text-align:left;"| Type

@@ Line 14: / Line 14: @@
 | Optional
 | Integer
-| Positive integer.
+| Positive integer
 | 1
 | <code>[[electronic_stopping]]</code>, <code>[[eel_cut]]</code>, <code>[[estop_filename]]</code>
 | If EEL at every step is required use 1, otherwise use larger interval if cumulative EEL is sufficient.
 |}

Eel freq out - Revision history

Uttiyo at 14:35, 6 November 2023

Uttiyo at 09:12, 27 September 2023

Uttiyo: /* Summary */

Uttiyo: Created page with "eel_freq_out sets the interval of MD steps at which the electronic energy loss (EEL) data will be written to output file named as 'ElectronicEnergyLoss.txt'. Firs..."

Uttiyo: Created page with "`eel_freq_out` sets the interval of MD steps at which the electronic energy loss (EEL) data will be written to output file named as 'ElectronicEnergyLoss.txt'. Firs..."