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<p>It failed during the nn step from the error message. Although,
there is not enough information for specifically determining how
to resolve it.</p>
<p>You would need to check for example the data in case.outputnn and
analyze it for what went wrong.</p>
<p>In general, one potential cause of the error could be overlapping
RMT spheres. If the structure change of -10 is too much, one
solution might be to use a smaller structure change than that.</p>
<p>Another possibility is that if you had used for example a
setrmt_lapw reduction value of 0 %, then you could follow the
advice in section "3.6 Creating the “master input“ file
case.struct" of the WIEN2k 23.1 usersguide [1] to change that to
around the often times good value of about 3 % for structure
optimization where it states:</p>
<p><i>Choose a reduction of 3 % so that we can later optimize the
lattice parameter.</i><br>
</p>
<p>Also, search the mailing list archive [2] as you might find other
advice that could help with this error. For example, see [3].<br>
</p>
[1]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15309.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15309.html</a><br>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 3/4/2024 11:00 AM, Neetu Malik
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAGDW3Ui8Ff6deR486EgeK3ii=kuU3gyxpR=EQS977mcwGVf38w@mail.gmail.com">
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<div dir="ltr">Dears,
<div><br>
</div>
<div>During volume optimization getting below error.</div>
<div><br>
</div>
<div>Please help me to resolve this issue.<br>
<div><br>
</div>
<div>
<pre
style="font-family:Courier,fixed;color:rgb(0,0,0);font-size:medium;background-color:rgb(240,240,240)">ERROR status in Sr2CoWO6_coa__-10.00
> stop error
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
<font color="#ff0000">NN - Error</font>
LAPW0 END
clmextrapol_lapw has generated a new Sr2CoWO6.clmsum
0.043u 0.000s 0:00.04 100.0% 0+0k 0+2960io 0pf+0w
1.105u 0.007s 0:00.32 343.7% 0+0k 0+2976io 0pf+0w
DSTART ENDS
C T F
running dstart in single mode
1.100u 0.022s 0:00.34 329.4% 0+0k 0+2984io 0pf+0w
DSTART ENDS
C T F
running dstart in single mode
</pre>
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</pre>
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