KERNEL TRUNCATION/IDIMENSIONALITY: Difference between revisions
No edit summary |
No edit summary |
||
| Line 4: | Line 4: | ||
---- | ---- | ||
If {{TAG|KERNEL_TRUNCATION/LTRUNCATE_KERNEL}} = T, {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF}} determines the boundary condition that is used to compute the local potential. | If {{TAG|KERNEL_TRUNCATION/LTRUNCATE_KERNEL}} = T, {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF}} 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. | ||
Revision as of 09:40, 15 October 2024
KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF = 0 | 2 | 3
Default: KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF = 3
Description: KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF specifies the boundary condition used to compute the hartree and ionic potential
If KERNEL_TRUNCATION/LTRUNCATE_KERNEL = T, KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF 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.