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Dear Gerhard,</div>
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Thank for your comments.</div>
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I just want to comment that I used your cell parameters but I applied the "sgroup" and I got an hexagonal cell;</div>
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R LATTICE,NONEQUIV.ATOMS: 2 166 R-3m
<div>MODE OF CALC=RELA unit=ang
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<div> 8.591340 8.591340 22.415740 90.000000 90.000000120.000000
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<div>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000</div>
<div>Bi1 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0
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<div>ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000</div>
Bi2 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0 <br>
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And I got the DOS with the "gap"</div>
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After that</div>
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Bi1 => Bi</div>
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Bi2 => Bi</div>
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and I got the small cell;<br>
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<span style="font-size:12pt"><span><span style="font-size:12pt"><span>R LATTICE,NONEQUIV.ATOMS: 1 166 R-3m
<div>MODE OF CALC=RELA unit=ang
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<div> 8.591340 8.591340 11.207870 90.000000 90.000000120.000000
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<div>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000</div>
Bi1 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0<br>
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<span style="font-size:12pt"><span><span style="font-size:12pt"><span><span style="font-size:12pt">And I got the DOS without a "gap"</span></span></span></span></span></div>
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Dear Peter Blaha,</div>
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Thank you for your comments, I did the bands with the HCP and I found that</div>
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For the reduced cell the bands do not overlap in the Ef region (-6eV, +8eV)</div>
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For the large cell the bands overlap and they try to avoid the crossing near Ef (-1Ev, +1eV), which could lead to the "gap"</div>
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Saludos</div>
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Pablo<br>
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