<div dir="ltr">Hello Sir, <div>Here I have attached my case.struct files.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Sep 22, 2016 at 8:57 PM, Paresh Chandra Rout <span dir="ltr"><<a href="mailto:pareshchandra@iiserb.ac.in" target="_blank">pareshchandra@iiserb.ac.in</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Yes . It was reproducible when I started runsp_lapw after rm *.broy* . But to check for the actual error I had started from the beginning again. Here, I faced the problem. These calculation were done successfully before. Suddenly, I start facing the problem. I also checked case.clmvalup/dn but there is no NANs. Also, I checked the K-parallelisation in a single node (If I understand it properly ) but facing the same error. <div><br></div><div>K-point parallelisation</div><div> .machines file</div><div><div>#</div><div>granularity:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>1:n66:1</div><div>extrafine:1</div></div><div><br></div><div>Is this ok for k-point parallelisation.</div></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Sep 22, 2016 at 7:42 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">It happened in cycle 2 or 3 for the 2 examples !<br>
<br>
Is this reproducible when you start another runsp_lapw after<br>
<br>
rm *.broy*<br>
<br>
-------------<br>
<br>
Is it reproducible when using only k-parallel setup, but no mpi ??<br>
<br>
------------<br>
<br>
Examine case.clmvalup/dn if you see any NANs in this file.<div><div><br>
<br>
<br>
<br>
On 09/22/2016 02:50 PM, Paresh Chandra Rout wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div>
Dear w2k users and developers,<br>
<br>
I am facing an error as follows<br>
<br>
error: command WIEN2k_14.2_TGZ/mixer mixer.def failed<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
stop error<br>
</blockquote>
<br>
I did not encounter this error before. All my calculation was running fine<br>
with this version of wien2k . I tried to run single point calculation on<br>
three<br>
different system, but in all cases I am getting the same error as above<br>
just after the scf cycle-3. I have attached my case.dayfile for<br>
different system. Any help to resolve this issue would be highly<br>
appreciated .<br>
<br>
Kind Regards,<br>
Paresh Chandra Rout<br>
Research Scholar<br>
Indian institute of Science Education and Research Bhopal<br>
<br>
<br>
<br></div></div><span>
______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.a<wbr>t</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac<wbr>.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>index.html</a><br>
<br>
</span></blockquote><span><font color="#888888">
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<wbr>------------------------------<wbr>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/T<wbr>C_Blaha</a><br>
------------------------------<wbr>------------------------------<wbr>--------------</font></span><div><div><br>
______________________________<wbr>_________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.a<wbr>t</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac<wbr>.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wi<wbr>en@zeus.theochem.tuwien.ac.at/<wbr>index.html</a><br>
</div></div></blockquote></div><br></div>
</div></div></blockquote></div><br></div>