KERNEL TRUNCATION/LTRUNCATE: Difference between revisions
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{{NB|mind|This tag acts as a "super-tag", i.e. unless this tag is switched on further options in KERNEL_TRUNCATION will be ignored.}} | {{NB|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 | == Default settings == | ||
The following default settings are assumed when setting {{TAG|KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL}} to .True., | The following default settings are assumed when setting {{TAG|KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL}} to .True., | ||
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LCOARSEN_BEFORE_PAD = T | LCOARSEN_BEFORE_PAD = 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. | |||
Revision as of 09:18, 15 October 2024
KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL = .True. | .False.
Default: KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL = .False.
Description: KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL truncates the coulomb kernel to remove electrostatic interactions along non-periodic dimensions
Setting KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL 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_COULOMB_KERNEL to .True.,
KERNEL_TRUNCATION {
LTRUNCATE_COULOMB_KERNEL = T
IDIMENIONALITY_CUTOFF = 0
LCOARSEN_BEFORE_PAD = 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.