Hello developers and knowledgeable people in general,<div><br></div><div>My first post to the list :)</div><div><br></div><div>I have searched the list for the meaning of a few things in the .in1_st files, and how to change them properly by hand, and ended up finding a post by Prof. Blaha where he posts a corrected version of the x_lapw script in Wien2k 10.1, dating from June 21. I have downloaded this version about 10 days ago; should I update the x_lapw script, or the distribution has been updated with the corrected version of x_lapw right after the discovery of the bug?</div>
<div><br></div><div>About the bug in kgen posted in the mail below, would it be safer to specify the number of k-points instead? If yes, why would it be so?</div><div><br></div><div>Best regards,</div><div><br></div><div>
Marcos Verissimo Alves</div><div>Universidad de Cantabria<br><br><div class="gmail_quote">On Sun, Jul 18, 2010 at 10:13 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Thank's for pointing out this problem.<br>
<br>
The specification of three "division numbers" is apparently very dangerous and<br>
if you "break" the symmetry with these numbers, it will produce nonsense.<br>
This is also true for P lattices (try P cubic and 3,4,5 mesh).<br>
<br>
The subroutine reduz is not prepared to handle "wrong" divisions. It creates<br>
"integer" indices for a k-vector (like (2 0 0) and (0 0 2)) and if a symmetry<br>
operation transforms x into z, these k-points are "equivalent", because it does not take<br>
into account that the divisors in x and z is different. (actually, these k-points would be<br>
(2/3 0 0) and (0 0 2/5) ad thus are of course NOT equivalent.<br>
<br>
I do not have a quick solution. At the moment make sure, that your mesh is<br>
compatible with lattice symmetry.<br>
<br>
mazin schrieb:<div class="im"><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I found strange behavior in the kgen module.<br>
<br>
In the outputkgen file there is a list of all k-points with the corresponding inequivalent points ("relations"). This starts with the 37th line in the case.outputkgen file. This information is quite useful for postprocessing. I found that this list is always correct if you use a non-centered lattice, that is, not body-centered, face-centered, base-centered etc, and it is always correct when the number of divisions is the same for all reciprocal lattice vectors. However, if you use a centered lattice (try fcc, for instance), and division numbers as, say, 5,5,2, the resulting list is plainly incorrect. It gives "relations" with numbers that exceed the number of inequivalent points. Yet the actual list of inequivalent points (case.klist) is correct. Any comments?<br>
<br>
Thanks<br>
Igor<br>
</blockquote>
<br>
-- <br></div>
-----------------------------------------<br><font color="#888888">
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
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