<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Comments below<br>
</div>
<div id="appendonsend"></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<br>
<div class="BodyFragment"><font size="2"><span style="font-size:11pt">
<div class="PlainText"><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 ?</div>
<div class="PlainText">--------</div>
<div class="PlainText">Z Ene<br>
</div>
<div class="PlainText">0.249; -86326.25852144</div>
<div class="PlainText">0.2499; -86326.25475092</div>
<div class="PlainText">0.25; -43163.12738079*2=-86326.25476158</div>
<div class="PlainText">Was, for z=0.25, the cell reduced to a semi-cubic with only one atom in the cell?<br>
</div>
<div class="PlainText">--------</div>
<div class="PlainText">Ciao<br>
Gerhard<br>
------------</div>
<div class="PlainText">Saludos</div>
<div class="PlainText">Pablo</div>
<div class="PlainText">________________________________________<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>
_______________________________________________<br>
Wien mailing list<br>
Wien@zeus.theochem.tuwien.ac.at<br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" data-auth="NotApplicable">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" data-auth="NotApplicable">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</div>
</span></font></div>
</body>
</html>