KERNEL TRUNCATION/LTRUNCATE: Difference between revisions
No edit summary |
|||
| (8 intermediate revisions by 3 users not shown) | |||
| Line 12: | Line 12: | ||
KERNEL_TRUNCATION { | KERNEL_TRUNCATION { | ||
LTRUNCATE = T | LTRUNCATE = T | ||
IDIMENSIONALITY = 0 | |||
LCOARSEN = T | LCOARSEN = T | ||
} | } | ||
| Line 19: | Line 19: | ||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG| | {{TAG|KERNEL_TRUNCATION/LCOARSEN}}, | ||
{{TAG| | {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}}, | ||
{{TAG| | {{TAG|KERNEL_TRUNCATION/ISURFACE}}, | ||
{{TAG| | {{TAG|KERNEL_TRUNCATION/FACTOR}}, | ||
{{TAG|KERNEL_TRUNCATION/IPAD}} | |||
==References== | ==References== | ||
[[Category:INCAR tag]][[Category:Electrostatics]] | |||
Latest revision as of 08:20, 14 October 2025
KERNEL_TRUNCATION/LTRUNCATE = .True. | .False.
Default: KERNEL_TRUNCATION/LTRUNCATE = .False.
Description: KERNEL_TRUNCATION/LTRUNCATE truncates the coulomb kernel to remove electrostatic interactions along non-periodic dimensions
Setting KERNEL_TRUNCATION/LTRUNCATE = T switches on coulomb kernel truncation methods. These methods removes interactions with periodic replicas in non-periodic directions, i.e. along the surface normal for 2D materials and along all directions for 0D systems such as atoms and molecules.
| Mind: This tag acts as a "super-tag", i.e. unless this tag is switched on further options in KERNEL_TRUNCATION will be ignored. |
Default settings
The following default settings are assumed when setting KERNEL_TRUNCATION/LTRUNCATE = T,
KERNEL_TRUNCATION {
LTRUNCATE = T
IDIMENSIONALITY = 0
LCOARSEN = T
}
which translates to 0D coulomb truncation which is suitable for a molecule using the coarsen before pad strategy[1]. Detailed information is available on the respective pages of the INCAR tags.
Related tags and articles
KERNEL_TRUNCATION/LCOARSEN, KERNEL_TRUNCATION/IDIMENSIONALITY, KERNEL_TRUNCATION/ISURFACE, KERNEL_TRUNCATION/FACTOR, KERNEL_TRUNCATION/IPAD