KERNEL TRUNCATION/FACTOR
KERNEL_TRUNCATION/FACTOR = real
| Default: KERNEL_TRUNCATION/FACTOR | = $\sqrt{3}$ | if KERNEL_TRUNCATION/IDIMENSIONALITY = 0
|
| = 1 | if KERNEL_TRUNCATION/IDIMENSIONALITY = 2
|
Description: KERNEL_TRUNCATION/FACTOR determines the spatial extent of the truncated Coulomb interaction relative to the full cell dimension along the truncation direction[1].
This tag defines the cutoff distance of the Coulomb kernel truncation boundary. It is expressed as a fraction of the simulation cell length along the truncated axis (e.g., the surface normal for 2D systems).
For example, when truncating along z, setting KERNEL_TRUNCATION/FACTOR = 0.5 ensures that electrostatic interactions only occur up to half the cell length in the z-direction, effectively centering the truncated region around the middle of the slab or molecule.
Mind: KERNEL_TRUNCATION/LTRUNCATE must be set to .TRUE. for KERNEL_TRUNCATION/FACTOR to take effect.
|
Example
KERNEL_TRUNCATION {
LTRUNCATE = T
IDIMENSIONALITY = 2
FACTOR = 0.5
}
This corresponds to truncation along the surface normal (z-direction), keeping interactions within half of the cell length in z.
Related tags and articles
KERNEL_TRUNCATION/LTRUNCATE, KERNEL_TRUNCATION/IDIMENSIONALITY, KERNEL_TRUNCATION/LCOARSEN, KERNEL_TRUNCATION/IPAD, KERNEL_TRUNCATION/ISURFACE