KERNEL TRUNCATION/LTRUNCATE: Difference between revisions
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KERNEL_TRUNCATION { | KERNEL_TRUNCATION { | ||
LTRUNCATE = T | LTRUNCATE = T | ||
IDIMENIONALITY = 0 | |||
LCOARSEN = T | |||
} | } | ||
which translates to 0D coulomb truncation which is suitable for a molecule using the coarsen before pad strategy [cite]. Detailed information is available on the respective pages of the {{FILE|INCAR}} tags. | which translates to 0D coulomb truncation which is suitable for a molecule using the coarsen before pad strategy [cite]. Detailed information is available on the respective pages of the {{FILE|INCAR}} tags. | ||
Revision as of 11:42, 16 October 2024
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 to .True. 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 to .True.,
KERNEL_TRUNCATION {
LTRUNCATE = T
IDIMENIONALITY = 0
LCOARSEN = T
}
which translates to 0D coulomb truncation which is suitable for a molecule using the coarsen before pad strategy [cite]. Detailed information is available on the respective pages of the INCAR tags.