KERNEL TRUNCATION/IPAD

KERNEL_TRUNCATION/IPAD = integer 

Default: KERNEL_TRUNCATION/IPAD	= 3	if KERNEL_TRUNCATION/IDIMENSIONALITY = 0
	= 2	if KERNEL_TRUNCATION/IDIMENSIONALITY = 2

Description: KERNEL_TRUNCATION/IPAD controls the padding strategy used for the Coulomb kernel truncation in reciprocal space. Padding defines how much additional empty space is introduced around the charge density before applying truncation. This affects both the accuracy of the truncated Coulomb potential and the computational cost.

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Setting KERNEL_TRUNCATION/IPAD allows fine control over how much zero-padding is applied along each reciprocal-space direction. Padding ensures that the truncated Coulomb kernel does not artificially interact with its periodic replicas in non-periodic directions.

Typically, increasing KERNEL_TRUNCATION/IPAD improves accuracy at the expense of computational cost.

Mind: KERNEL_TRUNCATION/LTRUNCATE must be set to .TRUE. for KERNEL_TRUNCATION/IPAD to have any effect.

Example

KERNEL_TRUNCATION {
     LTRUNCATE       = T
     IDIMENSIONALITY = 2
     ISURFACE        = 3
     IPAD            = 2
     FACTOR          = 1
}

In this case an additional empty cell is added along the z direciton as padding. The coulomb interaction is truncated beyond a z length. This ensures maximum usage of the simulation box.

KERNEL_TRUNCATION {
     LTRUNCATE       = T
     IDIMENSIONALITY = 2
     ISURFACE        = 3
     IPAD            = 1
     FACTOR          = 0.5
}

This corresponds to truncation along the surface normal (z-direction) for a 2D material with no padding and z/2 length for the coulomb truncation. This setting corresponds to using coulomb truncation without padding. In this case half of the simulation box is in a sense wasted but the algorithm is simpler. This combination can be useful for debug.

Related tags and articles

KERNEL_TRUNCATION/LTRUNCATE, KERNEL_TRUNCATION/IDIMENSIONALITY, KERNEL_TRUNCATION/LCOARSEN, KERNEL_TRUNCATION/ISURFACE