KERNEL TRUNCATION/IDIMENSIONALITY: Difference between revisions
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== {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF}} = 0 == | == {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF}} = 0 == | ||
Consider using the option when computing energies and forces of atoms and molecules. | |||
Recommended {{FILE|INCAR}} tags to be used with option are | |||
KERNEL_TRUNCATION { | |||
LTRUNCATE_COULOMB_KERNEL = T | |||
IDIMENIONALITY_CUTOFF = 0 | |||
LCOARSEN_BEFORE_PAD = T | |||
} |
Revision as of 09:57, 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. Setting KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF to either 0 or 2 uses the 0D and 2D truncated kernel respectively [cite]. 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_CUTOFF = 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_COULOMB_KERNEL = T IDIMENIONALITY_CUTOFF = 0 LCOARSEN_BEFORE_PAD = T }