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<div class="moz-cite-prefix">Dear Ashkan Shekaari,<br>
<br>
when computing a supercell many points of the original BZ cell
are folded in <br>
each single point of the (smaller) supercell BZ.<br>
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. <br>
<br>
stefano<br>
<br>
On 24/05/2016 10:19, ashkan shekaari wrote:<br>
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cite="mid:CAGchC0t2hbrE92sBORna8LdZ1CdXPzbiU7edBC32v6Jo2LMoGQ@mail.gmail.com"
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<div dir="ltr">Dear experts,
<div><br>
</div>
<div>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?</div>
<div><br>
</div>
<div>I've also accounted for the back folding effect so that
I've changed the k-points of the unit cell calculation:</div>
<div><br>
</div>
<div>
<div>0.000000 0.000000 0.000000 50</div>
<div>0.500000 0.000000 0.000000 37</div>
<div>0.666666 -0.333333 0.000000 75</div>
<div>0.000000 0.000000 0.000000 1</div>
</div>
<div><br>
</div>
<div>as follows:</div>
<div><br>
</div>
<div>
<div>0.000000 0.000000 0.000000 50</div>
<div>1.000000 0.000000 0.000000 37</div>
<div>1.333332 -0.666666 0.000000 75</div>
<div>0.000000 0.000000 0.000000 1</div>
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<div><b>--</b></div>
<div><i>All the best,</i></div>
<div><i>Ashkan Shekaari</i></div>
<div><i>Plasma Physics Research
Center, <span
style="font-size:12.8px">Science
and Research Branch, </span></i></div>
<div><i>I A U, <span
style="font-size:12.8px">14778-93855
Tehran, Iran.</span></i></div>
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