KERNEL TRUNCATION/LTRUNCATE

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. 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