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Was, for z=0.25, the cell reduced to a semi-cubic with only one atom in the cell?<br>
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Saludos</div>
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Pablo<br>
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<div class="PlainText">I cannot reproduce your result<br>
<br>
Some 5 years ago I was interested in the total energy of Bi and checked what happens with Bi if setting z=1/4<br>
using PBE the semimetallic character (or nearly semimetallic with SO) was conserved.<br>
The band structure between z=0.23457217 and 1/4 was not much different<br>
<br>
Is your total energy changing continously ?<br>
<br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Physics<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
________________________________________<br>
Von: Wien [wien-bounces@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delamora@unam.mx]<br>
Gesendet: Mittwoch, 6. Juli 2022 23:44<br>
An: A Mailing list for WIEN2k users<br>
Betreff: [Wien] RV: Bi almost cubic<br>
<br>
Dear WIEN2k community,<br>
Its me again reporting something that does not seem correct;<br>
Bi is almost cubic, next to Po, the only element with a true simple cubic unit cell<br>
------------<br>
Bi unit cell parameters;<br>
<br>
R LATTICE,NONEQUIV.ATOMS: 1<br>
MODE OF CALC=RELA unit=ang<br>
8.591340 8.591340 22.415740 90.000000 90.000000120.000000<br>
ATOM -1: X=0.23592070 Y=0.23592070 Z=0.23592070<br>
ATOM -1:X= 0.76407930 Y=0.76407930 Z=0.76407930<br>
Bi1 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.000<br>
______<br>
If XYZ => 0.25<br>
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>
What atracted me was that the compound almost has a gap at Ef, with the above structure XYZ=0.2359<br>
but if this atomic position is moved towards<br>
XYZ=0.2359 => 0.25<br>
the "gap" diminishes, but it does not disappear even at<br>
XYZ=0.2499<br>
but if XYZ=0.25<br>
then, as mentioned above, the cell is reduced and the "gap" disapears<br>
As can be seen, with<br>
XYZ=0.249 and 0.2499 the "gap" is almost the same, but adding 0.0001 it disappears<br>
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>
<br>
Cheers<br>
<br>
Pablo<br>
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