Adapt xmax - Revision history

Uttiyo: /* Summary */

2023-09-27T09:49:59Z

Summary

Uttiyo at 12:43, 26 September 2023

2023-09-26T12:43:55Z

Uttiyo: Created page with "`adapt_xmax` sets the maximum value of displacement of an atom in a time-step. When a highly energetic atom comes too close to another atom that it experiences the..."

2023-09-26T12:42:20Z

Created page with "<code>adapt_xmax</code> sets the maximum value of displacement of an atom in a time-step. When a highly energetic atom comes too close to another atom that it experiences the..."

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<code>adapt_xmax</code> sets the maximum value of displacement of an atom in a time-step. When a highly energetic atom comes too close to another atom that it experiences the repulsive core potential which has a steep slope there can be a large change in the potential energy by a small displacement. Again, with energetic atoms the displacement per time-step can be too large to limit the observation of actual trajectories of the atoms and thus loose details of the atomic collision process that actually undergoes. A typical value for this parameter can be 0.01 Ang.

=== 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
|-
| Required
| Float
| Max. allowed displacement per time-step in angstroms
| <code>0.01</code>
| <code>[[adaptive_time]]</code>, <code>[[adapt_tstep_interval]]</code>, <code>[[adapt_tmin]]</code>, <code>[[adapt_tmax]]</code>, <code>[[adapt_emax]]</code>
| A reasonable value greater than 0 must be provided.
|}

← Older revision		Revision as of 12:43, 26 September 2023
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−	<code>adapt_xmax</code> sets the maximum value of displacement of an atom in a time-step. When a highly energetic atom comes too close to another atom that it experiences the repulsive core potential which has a steep slope there can be a large change in the potential energy by a small displacement. Again, with energetic atoms the displacement per time-step can be too large to limit the observation of actual trajectories of the atoms and thus loose details of the atomic collision process that actually undergoes. A typical value for this parameter can be 0.01 Ang.	+	<code>adapt_xmax</code> sets the maximum value of displacement of an atom in a time-step. When a highly energetic atom comes too close to another atom that it experiences the repulsive core potential which has a steep slope, then there can be a large change in the potential energy by a small displacement. Again, with energetic atoms the displacement per time-step can be too large to limit the observation of actual trajectories of the atoms and thus loose details of the atomic collision process that actually undergoes. A typical value for this parameter can be 0.01 Ang.

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

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

Adapt xmax - Revision history

Uttiyo: /* Summary */

Uttiyo at 12:43, 26 September 2023

Uttiyo: Created page with "adapt_xmax sets the maximum value of displacement of an atom in a time-step. When a highly energetic atom comes too close to another atom that it experiences the..."

Uttiyo: Created page with "`adapt_xmax` sets the maximum value of displacement of an atom in a time-step. When a highly energetic atom comes too close to another atom that it experiences the..."