KERNEL TRUNCATION/LTRUNCATE: Difference between revisions

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.

References

↑ S. Vijay, M. Schlipf, H. Miranda, F. Karsai, M. Marsman, G. Kresse (2024).

[vijay:arxiv:2024-1] S. Vijay, M. Schlipf, H. Miranda, F. Karsai, M. Marsman, G. Kresse (2024).

[1]

@@ Line 1: / Line 1: @@
-{{TAGDEF|KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL| .True. {{!}} .False.|.False.}}
+{{TAGDEF|KERNEL_TRUNCATION/LTRUNCATE| .True. {{!}} .False.|.False.}}
-Description: {{TAG|KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL}} truncates the coulomb kernel to remove electrostatic interactions along non-periodic dimensions
+Description: {{TAG|KERNEL_TRUNCATION/LTRUNCATE}} truncates the coulomb kernel to remove electrostatic interactions along non-periodic dimensions
 ----
+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_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.
 {{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 options ==
+== 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}} = T,
     KERNEL_TRUNCATION {
-          LTRUNCATE_COULOMB_KERNEL = T
+          LTRUNCATE      = T
-          IDIMENIONALITY_CUTOFF    = 0
+          IDIMENSIONALITY = 0
-          LCOARSEN_BEFORE_PAD      = T
+          LCOARSEN       = T
     }
+which translates to 0D coulomb truncation which is suitable for a molecule using the coarsen before pad strategy{{cite|vijay:arxiv:2024}}. Detailed information is available on the respective pages of the {{FILE|INCAR}} tags.
+== Related tags and articles ==
+{{TAG|KERNEL_TRUNCATION/LCOARSEN}},
+{{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}},
+{{TAG|KERNEL_TRUNCATION/ISURFACE}}
+==References==
+[[Category:INCAR tag]]