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<p>Dear Bushra,</p>
<p>As mentioned by the error, you have to reduce your number of
studied atoms. After briefly looking at your input file, you can
restrict this number to 3 and only specify cases for atoms number
7, 11 and 12.</p>
<p>Best,</p>
<p>William<br>
</p>
<br>
<div class="moz-cite-prefix">Le 26/06/2018 à 01:11, BUSHRA SABIR a
écrit :<br>
</div>
<blockquote type="cite"
cite="mid:1928420217.2494439.1529968283439@mail.yahoo.com">
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sans-serif;font-size:16px;">
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sans-serif;font-size:16px;">
<div>
<div>Respected Peter Blaha and wien2k users</div>
<div><br>
</div>
<div>I am working on 30 atom structure with no symmetry
present. when i am trying to calculate d states splitting
for Ru with following case.inq file (x qtl -band -up)<br>
</div>
<div><span>-9.0 3.0 Emin Emax<br>
30 number of atoms<br>
1 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
4 0 1 2 3 nL, l-values<br>
2 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
4 0 1 2 3 nL, l-values<br>
3 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
4 0 1 2 3 nL, l-values<br>
4 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
4 0 1 2 3 nL, l-values<br>
5 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
4 0 1 2 3 nL, l-values<br>
6 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
4 0 1 2 3 nL, l-values<br>
7 2 1 2 iatom,qsplit,symmetrize,locrot<br>
3 0 1 2 nL, l-values<br>
-0.6795 -0.2185 0.1643<br>
-.1921 0.517 -0.1568<br>
8 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
9 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
10 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
11 2 1 2 iatom,qsplit,symmetrize,locrot<br>
3 0 1 2 nL, l-values<br>
-0.2203 -0.7218 -0.1529<br>
-0.4813 -0.1829 -0.1806<br>
12 2 1 2 iatom,qsplit,symmetrize,locrot<br>
3 0 1 2 nL, l-values<br>
0.6715 0.4586 -0.1752<br>
-0.220 -0.7217 -0.1528<br>
13 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
14 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
15 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
16 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
17 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
18 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
19 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
20 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
21 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
22 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
23 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
24 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
25 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
26 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
27 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
28 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
29 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
2 0 1 nL, l-values<br>
30 -2 0 0 iatom,qsplit,symmetrize,locrot<br>
</span>
<div><span>2 0 1 nL, l-values</span></div>
<div><span><br>
</span></div>
</div>
<div>it give me error <br>
</div>
<div><br>
</div>
<div>ERROR: more than 25 atoms not supported</div>
<div>0.005u 0.038s 0.00.09 33.3% 0+0k 0+16io 0pf+0w</div>
<div><br>
</div>
<div>what should i do?</div>
<div><br>
</div>
<div>Bushra <br>
</div>
<div>UC Davis,CA<br>
</div>
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<pre class="moz-signature" cols="72">--
William LAFARGUE-DIT-HAURET
PhD Student
--------------------------------------------------
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
35042 Rennes, France
Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email: <a class="moz-txt-link-abbreviated" href="mailto:william.lafargue-dit-hauret@univ-rennes1.fr">william.lafargue-dit-hauret@univ-rennes1.fr</a></pre>
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