My Community

Dear users,

I want to draw surface band structure from PROCAR.
When LSORBIT=.false. surface states are chosen as following example.

In 6-layer slab calculation, total projected probability within each atom's wigner-seitz radius are denoted by p1,p2,..,p6 for each layer. If some state satisfies (p1+p2)/(p1+p2+..+p6).gt.0.7, it is surface state.

p1,p2,..,p6 values are written in PROCAR file, one set for each state. However, in LSORBT=.true. there are four sets of (p1,p2.,,.p6). How do I proceed to get surface states?

Best regards,
Geunsik.

for LSORBIT=T, (LNONCOLLINEAR=T) the quadruplet of numbers denotes rho, mx, my, mz
--> simply take the first of the four numbers to weight the respective atoms' contibutions.