The corresponding relationship between the 2D slab highk with the 3D Bulk highk

[zx-sdu]

Dear WT development team and all users,

Recently, i am working on reproducing the surface state of IrF4 system. After setting the correct surface card as the setting of the template input file, i did’t know how to set the correct 2D kpath slab card. The main question is that how should i do to get the 2D slab high symmetry point  coordinates corresponding to the 3D Bulk  high symmetry point coordinates.

Basically, i have two solutions.

1. The first one is to use the POSCAR-slab generated by the latest version of WannierTools, but the POSCAR-slab is not the actually the slab due to the Nonorthogonal relationship between the third vector with the first two vectors corresponding to the surface card setting. So i can’t get the actual 2D BZ high symmetry point coordinates.
2.  The second one is to use the software such MS to cleave the surface and get the right 2D slab corresponding to the surface card. But the coordinate system is rotated , and i have to rotate it back to the corrdinate system of  the POSCAR, and get the right 2D slab. Then the high  symmetry point coordinates is obtained. Furthermore, we can write a code to project the high symmetry point  from 3D BZ to 2D BZ.  The procedure is troublesome and not convenient.

I felt that both of the two methods is not quite useful to solve my problem. I’am looking forward to everyone’s suggestions. Thank you very much!

[Author]

Posts