KERNEL TRUNCATION/IDIMENSIONALITY: Difference between revisions

Latest revision as of 08:50, 19 December 2024

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 = 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.^[1]^[2]^[3] 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).

Mind: IF KERNEL_TRUNCATION/LTRUNCATE is switched off, all other KERNEL_TRUNCATION tags, i.e. KERNEL_TRUNCATION/IDIMENSIONALITY, KERNEL_TRUNCATION/LCOARSEN, and KERNEL_TRUNCATION/ISURFACE will be ignored.

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 for a surface that is oriented along the z-axis

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

References

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

[rozzi:prb:2006-2] C. A. Rozzi, D. Varsano, A. Marini, E. K. Gross, A. J. Rubio, Phys. Rev. B 73(20), 20511 (2006).

[sohier:prb:2017-3] T. Sohier, M. Calandra, and F. Mauri, Phys. Rev. B 96, 75448 (2017).

[1]

[2]

[3]

@@ Line 1: / Line 1: @@
 {{TAGDEF|KERNEL_TRUNCATION/IDIMENSIONALITY| 0 {{!}} 2 {{!}} 3 | 3}}
-Description: {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}} specifies the boundary condition used to compute the hartree and ionic potential
+Description: {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}} specifies the boundary condition used to compute the hartree and ionic potential.
 ----
@@ Line 8: / Line 9: @@
 Setting {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}} to either 0 or 2 uses the 0D and 2D truncated kernel respectively.{{cite|vijay:arxiv:2024}}{{cite|rozzi:prb:2006}}{{cite|sohier:prb:2017}}
 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).
+{{NB|mind|IF {{TAG|KERNEL_TRUNCATION/LTRUNCATE}} is switched off, all other KERNEL_TRUNCATION tags, i.e. {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}}, {{TAG|KERNEL_TRUNCATION/LCOARSEN}}, and {{TAG|KERNEL_TRUNCATION/ISURFACE}} will be ignored.}}
 == {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 0 ==
@@ Line 19: / Line 21: @@
 == {{TAG|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 {{FILE|INCAR}} tags for a surface which is oriented along the z-axis
+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 {{FILE|INCAR}} tags for a surface that is oriented along the z-axis
    KERNEL_TRUNCATION {
          LTRUNCATE      = T
@@ Line 28: / Line 30: @@
 == Related tags and articles ==
-{{TAG|KERNEL_TRUNCATE/LTRUNCATE}},
+{{TAG|KERNEL_TRUNCATION/LTRUNCATE}},
-{{TAG|KERNEL_TRUNCATE/LCOARSEN}},
+{{TAG|KERNEL_TRUNCATION/LCOARSEN}},
-{{TAG|KERNEL_TRUNCATE/ISURFACE}}
+{{TAG|KERNEL_TRUNCATION/ISURFACE}}
 == References ==
+[[Category:INCAR tag]]