KERNEL_TRUNCATION/LTRUNCATE

KERNEL_TRUNCATION/LTRUNCATE = .True. | .False.
Default: KERNEL_TRUNCATION/LTRUNCATE = .False.

Description: Truncates the Coulomb kernel to remove electrostatic interactions along non-periodic dimensions.

Setting KERNEL_TRUNCATION/LTRUNCATE = T switches on the Coulomb-kernel-truncation method. It removes interactions with periodic replicas in non-periodic directions. In other words, the interactions are removed along the surface normal for 2D materials, and along all directions for 0D systems, i.e. for isolated atoms and molecules.

Important: Slabs must be centered in the unit cell.

Mind:

KERNEL_TRUNCATION/LTRUNCATE acts as a "super-tag", i.e. unless this tag is switched on further options in KERNEL_TRUNCATION will be ignored.
This tag is only available as of VASP.6.5.0.

Default settings

The following default settings are assumed when setting KERNEL_TRUNCATION/LTRUNCATE = T,

  KERNEL_TRUNCATION/LTRUNCATE = T
  KERNEL_TRUNCATION/IDIMENSIONALITY = 0
  KERNEL_TRUNCATION/LCOARSEN = T

which translates to 0D coulomb truncation. This is suitable for a molecule using the coarsen before pad strategy^[1]. The above INCAR settings can equivalently be specified using the following nested syntax

  KERNEL_TRUNCATION {
        LTRUNCATE      = T
        IDIMENSIONALITY = 0
        LCOARSEN       = T
  }

Detailed information about the setting are documented on respective related tags.

References

↑ S. Vijay, M. Schlipf, H. Miranda, F. Karsai, M. Kaltak, M. Marsman, and G. Kresse, Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation, Phys. Rev. B 112, 045409 (2025).

[vijay:prb:2025-1] S. Vijay, M. Schlipf, H. Miranda, F. Karsai, M. Kaltak, M. Marsman, and G. Kresse, Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation, Phys. Rev. B 112, 045409 (2025).

[1]

Default settings

Related tags and articles

References