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<p>The "NN-error" is pretty clear. You have overlapping spheres,
either because you did not reduce the spheres at all, or not
enough for the big 10% coa reduction.</p>
<p>If you have use some RMT-reduction during setup, you may try to
rerun x optimized (or 2Doptimize ?) and use a smaller change,
eg. of max 6%.<br>
</p>
<p>If this does not work, the fix this is a bit tricky, so my
recommendation is to make make a new directory and copy the
*vol___0.0.struct file (not the present case.struct) into this
directory and rename it. Please check the lattice parameters in
the struct file that you got the proper starting setup.<br>
</p>
<p>Then use setrmt with a larger reduction.</p>
<p> <br>
</p>
<div class="moz-cite-prefix">Am 04.03.2024 um 19:00 schrieb Neetu
Malik:<br>
</div>
<blockquote type="cite"
cite="mid:CAGDW3Ui8Ff6deR486EgeK3ii=kuU3gyxpR=EQS977mcwGVf38w@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<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
NN - Error
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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