[Pw_forum] sc

[stefano de gironcoli]

Dear Ashkan Shekaari,

   when computing a supercell many points of the original BZ cell are 
folded in
each single point of the (smaller) supercell BZ.
   You should have 4 times more bands corresponding to 4 points of the 
original cell for each point in the supercell BZ. You should still be 
able to determine a one-to-one correspondence between electronic bands 
of the supercell and those of the original one.

stefano

On 24/05/2016 10:19, ashkan shekaari wrote:
> Dear experts,
>
> I've calculated the band structure of a 2*2 super cell of MoS2 
> monolayer but it is different from that of its unit cell. Is something 
> wrong with my calculation?
>
> I've also accounted for the back folding effect so that I've changed 
> the k-points of the unit cell calculation:
>
> 0.000000  0.000000 0.000000 50
> 0.500000  0.000000 0.000000 37
> 0.666666 -0.333333 0.000000 75
> 0.000000  0.000000 0.000000 1
>
> as follows:
>
> 0.000000  0.000000 0.000000 50
> 1.000000  0.000000 0.000000 37
> 1.333332 -0.666666 0.000000 75
> 0.000000  0.000000 0.000000 1
>
>
> *--*
> /All the best,/
> /Ashkan Shekaari/
> /Plasma Physics Research Center, Science and Research Branch, /
> /I A U, 14778-93855 Tehran, Iran./
>
>
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