KERNEL TRUNCATION/IDIMENSIONALITY

KERNEL_TRUNCATION/IDIMENSIONALITY = 0 | 2 | 3
Default: KERNEL_TRUNCATION/IDIMENSIONALITY = 3 

Description: KERNEL_TRUNCATION/IDIMENSIONALITY specifies the boundary condition used to compute the hartree and ionic potential

---

If KERNEL_TRUNCATION/LTRUNCATE_KERNEL = T, KERNEL_TRUNCATION/IDIMENSIONALITY determines the boundary condition that is used to compute the local potential. The default value of 3 implies that the system is periodic in all dimensions, i.e. there is no influence of kernel truncation on the resulting energies and forces. Setting KERNEL_TRUNCATION/IDIMENSIONALITY to either 0 or 2 uses the 0D and 2D truncated kernel respectively [cite]. These kernels create 0D (i.e. no periodic interactions, as is the case of molecules) and 2D (i.e. periodic interactions only in two dimensions, as in the case for surfaces).

KERNEL_TRUNCATION/IDIMENSIONALITY = 0

Consider using the option when computing energies and forces of atoms and molecules. Recommended INCAR tags to be used with option are

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

KERNEL_TRUNCATION/IDIMENSIONALITY = 2

Use this option when computing the energies and forces of 2D and quasi-2D systems, such as 2D materials and surfaces. We suggest setting the following INCAR tags,

 KERNEL_TRUNCATION {
       LTRUNCATE      = T
       IDIMENIONALITY = 2
       LCOARSEN       = T
       ISURFACE       = 3
 }