KERNEL_TRUNCATION/ISURFACE

KERNEL_TRUNCATION/ISURFACE = 1 | 2 | 3 

Description: Specifies the non-periodic dimension when performing calculations with the Coulomb-kernel-truncation method for 2D materials.

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When performing Coulomb-kernel truncation (KERNEL_TRUNCATION/LTRUNCATE = T) with KERNEL_TRUNCATION/IDIMENSIONALITY = 2, KERNEL_TRUNCATION/ISURFACE specifies which direction is non-periodic. If the surface normal points in the direction of the x-axis set KERNEL_TRUNCATION/ISURFACE = 1, if it is along the y-axis set KERNEL_TRUNCATION/ISURFACE = 2, and along the z-axis set KERNEL_TRUNCATION/ISURFACE = 3.

Mind: IF KERNEL_TRUNCATION/LTRUNCATE = F, all other KERNEL_TRUNCATION tags including KERNEL_TRUNCATION/ISURFACE are ignored. Available as of VASP.6.5.0.

Related tags and articles

KERNEL_TRUNCATION/LTRUNCATE, KERNEL_TRUNCATION/LCOARSEN, KERNEL_TRUNCATION/IDIMENSIONALITY, KERNEL_TRUNCATION/IPAD, KERNEL_TRUNCATION/FACTOR