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<div class="moz-cite-prefix">You can likely check whether your
structure is symmorphic or non-symmporhic with the terminal
command:<br>
<br>
grep PGBSYM *<br>
<br>
Note: This file grep requires that 'x symmetry' was ran first
during initialization to create the case.outputs file.<br>
<br>
If symmporhic, as the message "not treated with irrep" says, you
need to run:<br>
<br>
x irrep<br>
<br>
before running 'x spaghetti'.<br>
<br>
If non-symmorphic, the Wien2k userguide says "This option will NOT
work on the surface of the BZ for non-symmorphic spacegroups,
because the corresponding group-theory has not been implemented."
So you can try running 'x irrep', but if there are k-vectors on
the surface, then you can ignore the message or try the trick of
running 'x irrep' after slightly shifting the k-vectors away from
the surface as Prof. Blaha described at the link:<br>
<br>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-March/004823.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2005-March/004823.html</a><br>
<br>
On 4/8/2013 1:09 AM, Masood Yousaf wrote:<br>
</div>
<blockquote
cite="mid:1365404993.49714.YahooMailNeo@web121103.mail.ne1.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff; font-family:bookman
old style, new york, times, serif;font-size:12pt">Respected
Gavin Abo and wien Community<br>
<br>
I still get the sam result even after doing calculations with
down state. Kindly have a look at the <b>x spaghetti (attached
below). </b>Thank you once again<br>
<br>
Commandline: <b>x spaghetti </b><br>
Program input is: <b>""</b>
<br>
<br>
<pre> number of k-points read in case.vector= 111
k-point nr 1 not treated with irrep
k-point nr 81 not treated with irrep
k-point nr 82 not treated with irrep
k-point nr 83 not treated with irrep
k-point nr 84 not treated with irrep
k-point nr 85 not treated with irrep
k-point nr 86 not treated with irrep
k-point nr 87 not treated with irrep
k-point nr 88 not treated with irrep
k-point nr 89 not treated with irrep
k-point nr 90 not treated with irrep
k-point nr 91 not treated with irrep
k-point nr 92 not treated with irrep
k-point nr 93 not treated with irrep
k-point nr 94 not treated with irrep
k-point nr 95 not treated with irrep
k-point nr 96 not treated with irrep
k-point nr 97 not treated with irrep
k-point nr 98 not treated with irrep
k-point nr 99 not treated with irrep
k-point nr 100 not treated with irrep
k-point nr 101 not treated with irrep
here 80 C4v
SPAGH END
0.258u 0.218s 0:00.48 95.8% 0+0k 0+7912io 0pf+0w
</pre>
Best wishes<br>
<div>Masood<br>
<br>
</div>
</div>
</blockquote>
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