Difference between revisions of "Adapt xmax"
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(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. | + | <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 === | ||
Revision as of 12:43, 26 September 2023
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 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
| Required/optional | Type | Accepted values | Default | See also | Remarks |
|---|---|---|---|---|---|
| Required | Float | Max. allowed displacement per time-step in angstroms | 0.01
|
adaptive_time, adapt_tstep_interval, adapt_tmin, adapt_tmax, adapt_emax
|
A reasonable value greater than 0 must be provided. |
