[Wien] RV: Bi almost cubic

[delamora]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220706/a5072012/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Dos-Bi-Moved.pdf
Type: application/pdf
Size: 23899 bytes
Desc: Dos-Bi-Moved.pdf
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220706/a5072012/attachment.pdf>