Now I am trying to calculate the bandstructure of a 12x12 super cell. If I use the special K point, for example, Gamma(0,0,0) to K(1/3,1/3,0), then I will get a very complex bandstructrue, because of the folding.
How can I get a bandstructure similar to 1x1 unit cell, a bandstructure without folding?
Thanks a lot.
how to calculate bandstructure of supercell
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yuxiao_zihan
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how to calculate bandstructure of supercell
Last edited by yuxiao_zihan on Mon Mar 17, 2008 7:45 pm, edited 1 time in total.
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yuxiao_zihan
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how to calculate bandstructure of supercell
can we do back-folding or other settings in VASP?
Last edited by yuxiao_zihan on Wed Mar 19, 2008 9:08 am, edited 1 time in total.