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<div>Dear WIEN2k community,</div>
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Its me again reporting something that does not seem correct;</div>
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Bi is almost cubic, next to Po, the only element with a true simple cubic unit cell</div>
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Bi unit cell parameters;</div>
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R LATTICE,NONEQUIV.ATOMS: 1
<div>MODE OF CALC=RELA unit=ang</div>
<div> 8.591340 8.591340 22.415740 90.000000 90.000000120.000000</div>
<div>ATOM -1: X=0.23592070 Y=0.23592070 Z=0.23592070</div>
<div>ATOM -1:X= 0.76407930 Y=0.76407930 Z=0.76407930</div>
<div>Bi1 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.000</div>
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If XYZ => 0.25 <br>
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the cell reduces to half and is almost a cube with a little distortion in the 111 direction with an angle of 90 => 87.54<br>
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What atracted me was that the compound almost has a gap at Ef, with the above structure XYZ=0.2359</div>
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but if this atomic position is moved towards <br>
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XYZ=0.2359 => 0.25 <br>
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the "gap" diminishes, but it does not disappear even at <br>
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XYZ=0.2499</div>
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but if XYZ=0.25</div>
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then, as mentioned above, the cell is reduced and the "gap" disapears</div>
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As can be seen, with</div>
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XYZ=0.249 and 0.2499 the "gap" is almost the same, but adding 0.0001 it disappears</div>
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My question is, why it disappears when the cells with XYZ=0.2499 and 0.25 are almost the same but with XYZ=0.25 the cel reduces, but still it should give the same DOS.<br>
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Cheers</div>
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Pablo</div>
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