KERNEL TRUNCATION/LTRUNCATE: Difference between revisions

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_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.

@@ 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_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.
+Setting {{TAG|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.
 {{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 ==
-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}} to .True.,
     KERNEL_TRUNCATION {
-          LTRUNCATE_COULOMB_KERNEL = T
+          LTRUNCATE = T
           IDIMENIONALITY_CUTOFF    = 0
           LCOARSEN_BEFORE_PAD      = T