KERNEL TRUNCATION/IDIMENSIONALITY: Difference between revisions
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If {{TAG|KERNEL_TRUNCATION/LTRUNCATE}} = T, {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}} determines the boundary condition that is used to compute the local potential. | If {{TAG|KERNEL_TRUNCATION/LTRUNCATE}} = T, {{TAG|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. | 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 {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY}} to either 0 or 2 uses the 0D and 2D truncated kernel respectively | 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). | 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). | ||
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{{TAG|KERNEL_TRUNCATE/LCOARSEN}}, | {{TAG|KERNEL_TRUNCATE/LCOARSEN}}, | ||
{{TAG|KERNEL_TRUNCATE/ISURFACE}} | {{TAG|KERNEL_TRUNCATE/ISURFACE}} | ||
== References == | |||
Revision as of 12:50, 16 October 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).
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 which is oriented along the z-axis
KERNEL_TRUNCATION {
LTRUNCATE = T
IDIMENIONALITY = 2
LCOARSEN = T
ISURFACE = 3
}
Related tags and articles
KERNEL_TRUNCATE/LTRUNCATE, KERNEL_TRUNCATE/LCOARSEN, KERNEL_TRUNCATE/ISURFACE