how to do back-folding of bandstructure

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yuxiao_zihan · #1 Post by **yuxiao_zihan** » Thu Apr 17, 2008 10:52 am

Hello everyone,

Now I did a bandstructure of 12x12 supercell, and then the special k-points K and M are all folded to Gamma. I wonder how to do a back-folding, to get a bandstruture similar to 1x1?

Thanks very much.

#2 Post by **admin** » Thu Apr 24, 2008 9:44 am

you can check this by visualizing how the BZ of the supercell unfolds to give the BZ of the primitive cell. Furthermore, it would be needed to check the irreducible representation of each band and to unfold the bands according to the compatibility relations. However, this symmetry information is not provided by vasp.

paume · #3 Post by **paume** » Thu Jan 30, 2014 10:41 am

I needed that myself recently. I've written a code to perform the unfolding of the bands using VASP. See Phys. Rev. B 89, 041407(R) (2014) for the method. The code is available online at http://www.ifm.liu.se/theomod/compphys/band-unfolding