KERNEL TRUNCATION/IDIMENSIONALITY: Difference between revisions
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{{TAGDEF|KERNEL_TRUNCATION/ | {{TAGDEF|KERNEL_TRUNCATION/IDIMENSIONALITY| 0 {{!}} 2 {{!}} 3 | 3}} | ||
{{DISPLAYTITLE:KERNEL_TRUNCATION/IDIMENSIONALITY}} | |||
Description: Specifies the boundary condition used to compute the hartree and ionic potential. | |||
---- | |||
If {{TAG|KERNEL_TRUNCATION/LTRUNCATE}} = T, {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}} determines the boundary condition that is used to compute the local potential. | |||
Setting {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}} to either 0 or 2 uses the 0D and 2D truncated kernel respectively.{{cite|vijay:prb:2025}}{{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 including {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}} will be ignored. | |||
*Available as of VASP.6.5.0.}} | |||
== {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 0 == | |||
Consider using the option when computing energies and forces of atoms and molecules. | |||
Recommended {{FILE|INCAR}} tags to be used with option are | |||
{{TAGBL|KERNEL_TRUNCATION/LTRUNCATE}} = T | |||
{{TAGBL|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 0 | |||
{{TAGBL|KERNEL_TRUNCATION/LCOARSEN}} = T | |||
== {{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 that is oriented along the z-axis | |||
{{TAGBL|KERNEL_TRUNCATION/LTRUNCATE}} = T | |||
{{TAGBL|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 2 | |||
{{TAGBL|KERNEL_TRUNCATION/LCOARSEN}} = T | |||
{{TAGBL|KERNEL_TRUNCATION/ISURFACE}} = 3 | |||
== {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 3 (default) == | |||
The system is periodic in all dimensions, i.e. there is no influence of the Coulomb-kernel truncation on the resulting energies and forces. | |||
== Related tags and articles == | |||
{{TAG|KERNEL_TRUNCATION/LTRUNCATE}}, | |||
{{TAG|KERNEL_TRUNCATION/LCOARSEN}}, | |||
{{TAG|KERNEL_TRUNCATION/ISURFACE}}, | |||
{{TAG|KERNEL_TRUNCATION/FACTOR}}, | |||
{{TAG|KERNEL_TRUNCATION/IPAD}} | |||
== References == | |||
[[Category:INCAR tag]][[Category:Electrostatics]][[Category:2D materials]] | |||
Latest revision as of 11:03, 17 March 2026
KERNEL_TRUNCATION/IDIMENSIONALITY = 0 | 2 | 3
Default: KERNEL_TRUNCATION/IDIMENSIONALITY = 3
Description: 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. 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:
|
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 KERNEL_TRUNCATION/IDIMENSIONALITY = 0 KERNEL_TRUNCATION/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 KERNEL_TRUNCATION/IDIMENSIONALITY = 2 KERNEL_TRUNCATION/LCOARSEN = T KERNEL_TRUNCATION/ISURFACE = 3
KERNEL_TRUNCATION/IDIMENSIONALITY = 3 (default)
The system is periodic in all dimensions, i.e. there is no influence of the Coulomb-kernel truncation on the resulting energies and forces.
Related tags and articles
KERNEL_TRUNCATION/LTRUNCATE, KERNEL_TRUNCATION/LCOARSEN, KERNEL_TRUNCATION/ISURFACE, KERNEL_TRUNCATION/FACTOR, KERNEL_TRUNCATION/IPAD
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).
- ↑ C. A. Rozzi, D. Varsano, A. Marini, E. K. Gross, A. J. Rubio, Phys. Rev. B 73, 20511 (2006).
- ↑ T. Sohier, M. Calandra, and F. Mauri, Phys. Rev. B 96, 75448 (2017).