KERNEL TRUNCATION/IDIMENSIONALITY: Difference between revisions
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{{TAGDEF|KERNEL_TRUNCATION/IDIMENSIONALITY| 0 {{!}} 2 {{!}} 3 | 3}} | {{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. | ||
{{NB|mind|{{TAG|KERNEL_TRUNCATION}} serves as the main tag, which contains four sub-tags: {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}}, {{TAG|KERNEL_TRUNCATION/LTRUNCATE}}, {{TAG|KERNEL_TRUNCATION/LCOARSEN}}, and {{TAG|KERNEL_TRUNCATION/ISURFACE}}.}} | |||
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== {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}} = 2 == | == {{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 | 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 { | KERNEL_TRUNCATION { | ||
LTRUNCATE = T | LTRUNCATE = T | ||
Revision as of 08:42, 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.
| Mind: KERNEL_TRUNCATION serves as the main tag, which contains four sub-tags: KERNEL_TRUNCATION/IDIMENSIONALITY, KERNEL_TRUNCATION/LTRUNCATE, KERNEL_TRUNCATION/LCOARSEN, and KERNEL_TRUNCATION/ISURFACE. |
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).
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
}
Related tags and articles
KERNEL_TRUNCATION/LTRUNCATE, KERNEL_TRUNCATION/LCOARSEN, KERNEL_TRUNCATION/ISURFACE