Dear Tanmoy,

 you just need to ignore the third index. For example, in your case, enter (001) and you will get the surface  you want. 

 the third index in the Miller-Bravais notation (hkil) is redundant anyway, since always i=-h-k. The only reason it is used is that it guarantees that crystallographically equivalent planes look similar, i.e. have the same set of indices. For example, the similarity between 

( 1 1 0) ≡ (1 1 -2 0)

and

(1 -2 0) ≡ (1 -2 1 0)

is more obvious when the redundant index is shown.

Best wishes,

Ricardo.

Thank You Dr. Ricardo Grau-Crespo for your reply !

Why do we represent plane by Miller-Bravais notation for (hkil ) for example (0001) in hexagonal instead of other system represented by three Miller-Bravais notation (hkl) like (001) plane.

Any good reference, book, journal paper etc. regarding same.

Dear Shilendra,

the normal notation with three indices is called the Miller notation. The Miller-Bravais notation is the one with four indices, which is only for hexagonal systems. 

the reason why it is different for hexagonal systems is what I mentioned above: to make the equivalence between planes clearer. 

For example, in a cubic system, the planes, (1 0 0), (0 1 0) and (0 0 1) are all equivalent, which is obvious from the values of the indices (they just change position).

However, if we use Miller notation for a hexagonal system, you have that the (1 1 0) and (1 -2 0), for example, are equivalent, which is not obvious. Now add the redundant indices (Miller-Bravais notation) and these two planes become (1 1 -2 0) and (1 -2 1 0). Now it is clear that they are equivalent!

This is explained in any solid state physics book. You can also look here for a video explanation: https://www.youtube.com/watch?v=vK913oWl_XI

Regards,

Ricardo

Dear Ricardo,

How do we choose high symmetric KPOINTS (X, gamma, K etc) in Brillouin zone for bulk and surface for calculating bandstructure ?

I use bilbao crystallographic server database (http://www.cryst.ehu.es/)

I am little bit confuse which point we should take first and which order. How will it different for surface bandstructure ?

Would it be same for all compound having same space group (different crystal structure)

How many high symmetric K-POiNTS we should take in bandstructure calculation ?

Any other database and good references for the same !

Thank You

Shilendra