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quanshengwu / wannier_tools

WannierTools: An open-source software package for novel topological materials. Full documentation:
http://www.wanniertools.org
GNU General Public License v3.0
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SURFCARD, Noob basic question #78

Closed GriffithRufo closed 3 years ago

GriffithRufo commented 3 years ago

Hi, I have a question about how to define the surface vectors in terms of vectors R1, R2, and R3. The R1, R2, and R3 are defined in WT.out as R1= (3, 0, 0) R2= (0, 5.92,0) R3= (0, 0,12)

I am trying to find the surface spectrum in the kx_ky plane (001). Initially, I m using the following SURFACE _CARD SURFACE 100 !R'1 first vector in surface 010 !R'2 second vector in surface

because I think that the SURFACE_CARD above means

SURFACE 100 !R'1 = 1.R1 + 0. R2 +0. R3 --> first vector in surface 010 !R'2 = 0 R1 + 1.R2 +0.R3 --> second vector in surface.

Basing on R1, R2 R3, Is my surface card correct?

thank you so much, Griffith Rufo.

quanshengwu commented 3 years ago

Yes, it's correct.

Be careful about the space between 1 0 0.

SURFACE 1 0 0 0 1 0

GriffithRufo commented 3 years ago

Yes, it's correct.

Be careful about the space between 1 0 0.

SURFACE 1 0 0 0 1 0

Dear, quanshengwu thank you so much.
Best regards.