Difference between revisions of "Core pot cutoff"
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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>[[core_pot_cutoff_buffer]]</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_cutoff_buffer]]</code>. |
=== Summary === | === Summary === | ||
Revision as of 14:32, 30 July 2021
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_cutoff_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_cutoff_buffer
|
Example
core_pot_cutoff = 10. core_pot_cutoff_buffer = 1.
