KERNEL TRUNCATION/ISURFACE

From VASP Wiki
Revision as of 11:58, 16 October 2024 by Svijay (talk | contribs)

KERNEL_TRUNCATION/ISURFACE_NORMAL = 1 | 2 | 3
Default: KERNEL_TRUNCATION/ISURFACE_NORMAL = 3 

Description: KERNEL_TRUNCATION/ISURFACE_NORMAL specifies the non-periodic dimension when performing calculations with 2D kernel truncation methods.

When performing 2D kernel truncation with KERNEL_TRUNCATION/IDIMENSIONALITY=2, KERNEL_TRUNCATION/ISURFACE specifies which direction is non-periodic. The most common use case is to set KERNEL_TRUNCATION/ISURFACE to the dimension along the surface normal.

If the surface normal points in the direction of the x-axis KERNEL_TRUNCATION/ISURFACE = 1, if it is along the y-axis, KERNEL_TRUNCATION/ISURFACE = 1 and if it is along the z-axis, KERNEL_TRUNCATION/ISURFACE = 2. Default behavior assumes that the surface is along the z-axis.

Retrieved from "https://www.vasp.at/wiki/index.php?title=KERNEL_TRUNCATION/ISURFACE&oldid=26686"