KERNEL TRUNCATION/ISURFACE

From VASP Wiki
Revision as of 20:19, 15 October 2024 by Svijay (talk | contribs)

KERNEL_TRUNCATION/ISURFACE_NORMAL = 0 | 1 | 2
Default: KERNEL_TRUNCATION/ISURFACE_NORMAL = 0 

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_CUTOFF=2, KERNEL_TRUNCATION/ISURFACE_NORMAL specifies which direction is non-periodic. The most common use case is to set KERNEL_TRUNCATION/ISURFACE_NORMAL to the dimension along the surface normal. If the surface normal points in the direction of the x-axis KERNEL_TRUNCATION/ISURFACE_NORMAL = 0, if it is along the y-axis, KERNEL_TRUNCATION/ISURFACE_NORMAL = 1 and if it is along the z-axis, KERNEL_TRUNCATION/ISURFACE_NORMAL = 3

Retrieved from "https://www.vasp.at/wiki/index.php?title=KERNEL_TRUNCATION/ISURFACE&oldid=26530"