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<p>This is the effect of:</p>
<p><br>
</p>
<p>a) a complicated "folding" of the BZ together with a shift of
origin.</p>
<p>b) Plot the band structures (use xcrysden in the hexagonal
setting to get "identical k-mehes".</p>
<p>c) you will see that some bands at some k-points agree, others do
not and they are very complicated to trace by backfolding.</p>
<p>d) In any case it should become obvious what the DOS at EF looks
so different. It is most likely a k-mesh problem (you should use
enormous unshifted meshes), but still, the Tetrahedron method has
no problems for the DOS at EF in the small one-atom cell since all
bands go through EF in a straight line and you get a metal.</p>
<p>For the doubled cell, there are many "pseudo gaps" and the
Tetrahedron method will make a completely different interpolation
for the bands and if your k-mesh is not VERY dense, give you a
semimetal (or "gap").<br>
</p>
<p><br>
</p>
<p>Otherwise, the results are "identical" as they should, but you
have to be careful with the interpretation.</p>
<p><br>
</p>
<blockquote type="cite"
cite="mid:SN6PR06MB53117D8AF3B2126DC5DB8D07CB839@SN6PR06MB5311.namprd06.prod.outlook.com">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; line-height: normal;">When A is changed to
0.25;</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; line-height: normal;">----------------</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; line-height: normal;">R
LATTICE,NONEQUIV.ATOMS: 1 166_R-3m </span>
<div><span style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; line-height: normal;">MODE OF CALC=RELA
unit=ang
</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; line-height: normal;"> 8.591340 8.591340
22.415740 90.000000 90.000000120.000000</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; line-height: normal;">ATOM 1:
X=0.25000000 Y=0.25000000 Z=0.25000000</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; line-height: normal;">ATOM 1:X=
0.75000000 Y=0.75000000 Z=0.75000000</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; line-height: normal;">Bi NPT= 781
R0=0.00000500 RMT= 2.5000 Z: 83.000</span></div>
<span style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; line-height: normal;">-------------------</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; line-height: normal;">sgroup gives this
warning;</span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; line-height: normal;"><small
style="line-height: normal;">warning: !!! Unit cell has been
reduced.
</small></span><small><br>
</small><span style="font-family: Calibri, Helvetica,
sans-serif; font-size: 12pt; line-height: normal;"><small
style="line-height: normal;">sgroup found: 166 (R -3 m)
</small></span><small><br>
</small></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<small><br>
</small></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span style="font-family: Calibri, Helvetica, sans-serif;
font-size: 12pt; line-height: normal;"><small
style="line-height: normal;">and the
</small></span><span style="font-size: 12pt; line-height:
normal;"><small style="line-height: normal;">cell is reduced
to;</small></span></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span style="font-size: 12pt; line-height: normal;"><small
style="line-height: normal;">--------------------</small></span><small><br>
</small></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<span style="font-size: 12pt; line-height: normal;"><small
style="line-height: normal;">R LATTICE,NONEQUIV.ATOMS: 1
166 R-3m</small></span><small>
<div><span style="font-size: 12pt; line-height: normal;">MODE
OF CALC=RELA unit=ang
</span></div>
<div><span style="font-size: 12pt; line-height: normal;">
8.591340 8.591340 11.207870 90.000000 90.000000120.000000</span></div>
<div><span style="font-size: 12pt; line-height: normal;">ATOM
1: X=0.00000000 Y=0.00000000 Z=0.00000000</span></div>
<div><span style="font-size: 12pt; line-height: normal;">Bi1
NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0</span></div>
---------------------</small></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<small>which is "semicubic" with an angle;<br>
</small></div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Angle is 87.539 deg</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
and only one Bi atom in the cell, now in the corners<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
And in this reduced Bi structure the "gap" at Ef in DOS
disappears.</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
What I see is that with A=0.249 (0.25-0.001) and A=0.2499
(0.25-0.0001)<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
the DOS have a "gap" and they are quite symilar, but with the
addition of the 0.0001 (A=0.25) the cel is reduced and the "gap"
disappears.<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
I hope that this answers your questions and becomes clear what I
am trying to show.<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Saludos</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif;
font-size: 12pt; color: rgb(0, 0, 0);">
Pablo<br>
</div>
<hr tabindex="-1" style="display: inline-block; width: 98%;
font-family: Calibri, Arial, Helvetica, sans-serif; font-size:
12pt; color: rgb(0, 0, 0);">
<br>
<br>
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