Dear WIEN2k community, Its me again reporting something that does not seem correct; Bi is almost cubic, next to Po, the only element with a true simple cubic unit cell ------------ Bi unit cell parameters;
R LATTICE,NONEQUIV.ATOMS: 1 MODE OF CALC=RELA unit=ang 8.591340 8.591340 22.415740 90.000000 90.000000120.000000 ATOM -1: X=0.23592070 Y=0.23592070 Z=0.23592070 ATOM -1:X= 0.76407930 Y=0.76407930 Z=0.76407930 Bi1 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.000 ______ If XYZ => 0.25 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 What atracted me was that the compound almost has a gap at Ef, with the above structure XYZ=0.2359 but if this atomic position is moved towards XYZ=0.2359 => 0.25 the "gap" diminishes, but it does not disappear even at XYZ=0.2499 but if XYZ=0.25 then, as mentioned above, the cell is reduced and the "gap" disapears As can be seen, with XYZ=0.249 and 0.2499 the "gap" is almost the same, but adding 0.0001 it disappears 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. Cheers Pablo
Dos-Bi-Moved.pdf
Description: Dos-Bi-Moved.pdf
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