Regarding the Surface and Miller indices flags in wanniertool for bulk materials

[Ramesh Kumar]

DFT

 

Wannier90

 

Wanniertool

 

 

 

Hi Users and Developer

My question is related to SURFACE and MILLER_INDICES flags in wanniertool.

So, the band structure for the bulk of DFT, wanier90 and wanniertool are in good agreement with each other (attached pdf), for the system I am dealing with.

I have tried every possible combination of these flags. Also, different ways of defining them were used.,

SURFACE ! Specify surface

0 0 1

0 1 0

1 0 0

Or

SURFACE ! Specify surface

0 0 1

0 1 0

Or

MILLER_INDICES
0 0 1

The bulk band structure of DFT, W90 and WT are matched in good agreement and also orbital inversion is found in the bulk band structure. But, no possible combination of SURFACE or MILLER_INDICES card shows surface states. Why this is happening, guide me for the solution.

[Author]

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