MAXDIS: Difference between revisions
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At each ionic step, the maximum Cartesian displacement of any atom (using minimum-image convention) is compared to MAXDIS. If exceeded, the charge density extrapolation controlled by IWAVPR is skipped and atomic densities are used instead. Setting {{TAG|MAXDIS}}=0.0 disables this reset entirely. | At each ionic step, the maximum Cartesian displacement of any atom (using minimum-image convention) is compared to MAXDIS. If exceeded, the charge density extrapolation controlled by {{TAG|IWAVPR}} is skipped and atomic densities are used instead. Setting {{TAG|MAXDIS}}=0.0 disables this reset entirely. | ||
== Related tags and articles == | == Related tags and articles == | ||
Revision as of 07:59, 22 April 2026
MAXDIS = [real]
| Default: MAXDIS | = 0.0 (switched off) |
Description: This tag sets the maximum distance that an atom is allowed to travel (in Angstrom) between two ab-initio steps before the charge density is reset to atomic an atomic charge density.
At each ionic step, the maximum Cartesian displacement of any atom (using minimum-image convention) is compared to MAXDIS. If exceeded, the charge density extrapolation controlled by IWAVPR is skipped and atomic densities are used instead. Setting MAXDIS=0.0 disables this reset entirely.