Difference between revisions of "Core pot cutoff"
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Miguel Caro (talk | contribs) (Created page with "<code>core_pot_cutoff</code> defines an outer cutoff for the tabulated core potential. This is useful when the tabulated core potential has a long tail (20 or 25 A...") |
Miguel Caro (talk | contribs) |
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| − | <code>[[core_pot_cutoff]]</code> defines an outer cutoff for the tabulated [[core potential]]. This is useful when the tabulated [[core potential]] has a long tail (20 or 25 Angstrom) and the user wants to reduce this value to avoid computing large neighbor lists, which may slow down the calculations. <code>core_pot_cutoff</code> multiplies the tabulated potential(s) by a cosine cutoff function that goes to zero at <code>core_pot_cutoff</code>, switching from 1 to 0 over a distance defined by <code>[[ | + | <code>[[core_pot_cutoff]]</code> defines an outer cutoff, in Angstrom, for the tabulated [[core potential]]. This is useful when the tabulated [[core potential]] has a long tail (20 or 25 Angstrom) and the user wants to reduce this value to avoid computing large neighbor lists, which may slow down the calculations. <code>core_pot_cutoff</code> multiplies the tabulated potential(s) by a cosine cutoff function that goes to zero at <code>core_pot_cutoff</code>, switching from 1 to 0 over a distance defined by <code>[[core_pot_buffer]]</code>. |
=== Summary === | === Summary === | ||
| Line 15: | Line 15: | ||
| Any positive real | | Any positive real | ||
| None (the default [[core potential]] cutoff is used if [[core_pot_cutoff]] is not defined) | | None (the default [[core potential]] cutoff is used if [[core_pot_cutoff]] is not defined) | ||
| − | | <code>[[core potential]]</code>, <code>[[ | + | | <code>[[core potential]]</code>, <code>[[core_pot_buffer]]</code> |
|} | |} | ||
=== Example === | === Example === | ||
| − | [[ | + | [[core_pot_cutoff]] = 10. |
| − | [[ | + | [[core_pot_buffer]] = 1. |
Latest revision as of 07:20, 20 April 2025
core_pot_cutoff defines an outer cutoff, in Angstrom, for the tabulated core potential. This is useful when the tabulated core potential has a long tail (20 or 25 Angstrom) and the user wants to reduce this value to avoid computing large neighbor lists, which may slow down the calculations. core_pot_cutoff multiplies the tabulated potential(s) by a cosine cutoff function that goes to zero at core_pot_cutoff, switching from 1 to 0 over a distance defined by core_pot_buffer.
Summary
| Required/optional | Type | Accepted values | Default | See also |
|---|---|---|---|---|
| Optional | Real | Any positive real | None (the default core potential cutoff is used if core_pot_cutoff is not defined) | core potential, core_pot_buffer
|
Example
core_pot_cutoff = 10. core_pot_buffer = 1.
