<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html;charset=ISO-8859-1" http-equiv="Content-Type">
</head>
<body bgcolor="#ffffff" text="#000000">
You mention that your space-group is symmorphic (meaning that you have
no glide-planes, screw axis ...). In such a case, the program irrep
should work.<br>
When the space group is not symmorphic, the use of dots (or open
circles) is better, because the lines will not be related to symmetry
arguments. <br>
What is your space group?<br>
<br>
Best Regards<br>
<br>
Xavier<br>
<br>
Yes, in such a case, the best is to use dots (or open circles). You can
also use lines, but in the case of <br>
<br>
Sherif Yehia a écrit :
<blockquote cite="mid20139.66535.qm@web52209.mail.re2.yahoo.com"
type="cite">
<pre wrap="">Dear Xavier
Thank you very answer for your answer
my crystal is Symmorphic crystal with inversion
symmetry
If I understand clear so this Irrep will NOT work
in my case and I should use ONLY dots. Am I correct?.
Best regard
Thank you
--- Rocquefelte <a class="moz-txt-link-rfc2396E" href="mailto:Xavier.Rocquefelte@cnrs-imn.fr"><Xavier.Rocquefelte@cnrs-imn.fr></a>
wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Dear Sherif Yehia,
Here is attached a small part of the user guide
concerning IRREP:
This program determines the irreducible
representation for each
eigenvalue and all your k-points. It is in
particular usefull to analyse
energy bands and their connectivity.
You need a valid vector file, but no other input is
required. The output
can be found in case.outputir and case.irrep. For
nonmagnetic SO
calculations you must set IPR=1 in case.inso.
The output of this program is needed when you want
to draw
bandstructures with connected lines (instead of
``dots'').
*It will not work in cases of non-symmorphic
spacegroups AND k-points at
the surface of the BZ. See also
$WIENROOT/SRC_irrep/README.*
Are in this situation? If yes, you should not
execute "x irrep" and you
must continue your calculation by "x lapw2 -qtl
-band" (if you want to
project information from the atomic spheres) and
then "x spaghetti".
Best Regards
Xavier
Sherif Yehia a écrit :
</pre>
<blockquote type="cite">
<pre wrap="">Dear Wien user
I am trying to plot band structure for
</pre>
</blockquote>
<pre wrap="">Rare-earth
</pre>
<blockquote type="cite">
<pre wrap="">transition metal (spin polarized case)
SCF went with no problem then ran from
</pre>
</blockquote>
<pre wrap="">interface
</pre>
<blockquote type="cite">
<pre wrap=""> x lapw1 -band -up
x lapw1 -band -dn
To get band character
x irrep -up
I am having this error
1- no output in Case.irrep
rmprop: cannot find Rj*Ri*inv(Rj)
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 237pf+0w
I would appreciate your advice
Thank you
Sherif Yehia
</pre>
</blockquote>
</blockquote>
<pre wrap=""><!---->____________________________________________________________________________________
</pre>
<blockquote type="cite">
<blockquote type="cite">
<pre wrap="">Bored stiff? Loosen up...
Download and play hundreds of games for free on
</pre>
</blockquote>
<pre wrap="">Yahoo! Games.
</pre>
<blockquote type="cite">
<pre wrap=""><a class="moz-txt-link-freetext" href="http://games.yahoo.com/games/front">http://games.yahoo.com/games/front</a>
_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
</pre>
</blockquote>
</blockquote>
<pre wrap=""><!----><a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
</pre>
<blockquote type="cite">
<blockquote type="cite">
<pre wrap="">
</pre>
</blockquote>
<blockquote type="cite">
<pre wrap="">_______________________________________________
</pre>
</blockquote>
<pre wrap="">Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
</pre>
</blockquote>
<pre wrap=""><!----><a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
</pre>
<pre wrap=""><!---->
____________________________________________________________________________________
Now that's room service! Choose from over 150,000 hotels
in 45,000 destinations on Yahoo! Travel to find your fit.
<a class="moz-txt-link-freetext" href="http://farechase.yahoo.com/promo-generic-14795097">http://farechase.yahoo.com/promo-generic-14795097</a>
_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
</pre>
</blockquote>
<br>
</body>
</html>