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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