[Pw_forum] sc

[ashkan shekaari]

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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