KERNEL TRUNCATION/LTRUNCATE: Difference between revisions

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Setting {{TAG|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.
Setting {{TAG|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.
{{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 settings ==
== Default settings ==


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   KERNEL_TRUNCATION {
   KERNEL_TRUNCATION {
         LTRUNCATE      = T
         LTRUNCATE      = T
         IDIMENIONALITY = 0
         IDIMENSIONALITY = 0
         LCOARSEN      = T
         LCOARSEN      = T
   }
   }
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== Related tags and articles ==
== Related tags and articles ==
{{TAG|KERNEL_TRUNCATE/LTRUNCATE}},
{{TAG|KERNEL_TRUNCATION/LCOARSEN}},
{{TAG|KERNEL_TRUNCATE/LCOARSEN}},
{{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}},
{{TAG|KERNEL_TRUNCATE/IDIMENSIONALITY}},
{{TAG|KERNEL_TRUNCATION/ISURFACE}}
{{TAG|KERNEL_TRUNCATE/ISURFACE}}


==References==
==References==
[[Category:INCAR tag]]

Latest revision as of 10:48, 18 December 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 = 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

References