Dear VASP users,
I have calculated the bulk band structures for an alloy (PbSnTe). The unit cell I used is not any more primitive, it is a supercell. I want to unfold the band structures of the alloy so that new spectrum looks less crowded of bands. Is VASP able to unfold it? If there is any idea that would be very helpful for me.
Thank you.
Bandstructures unfolding
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hpaudel
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Bandstructures unfolding
Last edited by hpaudel on Wed May 09, 2012 7:26 pm, edited 1 time in total.
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admin
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Bandstructures unfolding
This is the matter of symmetry. Once the symmetry is lowered the band structure becomes folded. Perhaps you can omit some atoms and display only bands of atoms of interest to get the banstructure more simple?
Last edited by admin on Thu May 10, 2012 10:41 am, edited 1 time in total.
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paume
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Bandstructures unfolding
I've posted a reply to a similar question at a more recent thread http://cms.mpi.univie.ac.at/vasp-forum/ ... hp?4.13079
I've written a code to do that from VASP's WAVECAR file. 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
I've written a code to do that from VASP's WAVECAR file. 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
Last edited by paume on Thu Jan 30, 2014 10:17 am, edited 1 time in total.